diff --git "a/queries/neg_test_queries.csv" "b/queries/neg_test_queries.csv"
new file mode 100644--- /dev/null
+++ "b/queries/neg_test_queries.csv"
@@ -0,0 +1,3194 @@
+polarity,split,query_index,compound_id,canonical_isomeric_smiles,adduct,msnlib_csv_data_row,msnlib_csv_line,precursor_mz,n_peaks,collision_energy,source_smiles_raw,n_library_positives
+neg,test,0,NEG-C000001,Brc1c(Br)c(Br)c2n[nH]nc2c1Br,[M-H]-,431108,431110,429.68312,4,20.0,Brc1c(Br)c2n[nH]nc2c(Br)c1Br,1
+neg,test,1,NEG-C000002,Brc1cc(Br)c2cc[nH]c2c1,[M-H]-,436726,436728,271.8716,9,20.0,Brc1cc(Br)c2cc[nH]c2c1,6
+neg,test,2,NEG-C000009,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,[M-H]-,54521,54523,330.96585,21,45.0,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,15
+neg,test,3,NEG-C000020,C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1,[M-H]-,348540,348542,417.13684,69,20.0,C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1,4
+neg,test,4,NEG-C000025,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,[M-H]-,486593,486595,351.1238,36,20.0,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,9
+neg,test,5,NEG-C000027,C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O,[M-H]-,23738,23740,292.08514,8,30.0,C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O,4
+neg,test,6,NEG-C000033,C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,[M-H]-,332846,332848,390.14593,50,60.0,C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1,25
+neg,test,7,NEG-C000036,C(=N\Nc1nc2ccccc2s1)\c1cccc(Oc2ccccc2)c1,[M-H]-,274855,274857,344.08631,5,20.0,C(=N\Nc1nc2ccccc2s1)\c1cc(Oc2ccccc2)ccc1,4
+neg,test,8,NEG-C000042,C/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O,[M-H]-,407047,407049,513.28578,24,20.0,C/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O,4
+neg,test,9,NEG-C000046,C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O,[M-H]-,396369,396371,425.26973,7,20.0,C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(O1)c(C)cc(O)c2)CC/C=C(\C)C(=O)O,7
+neg,test,10,NEG-C000051,C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC[C@@]45C[C@@]35CC(O)[C@]12C)C(=O)O,[M-H]-,420284,420286,781.43798,8,60.0,C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC[C@@]45C[C@@]35CC(O)[C@]12C)C(=O)O,5
+neg,test,11,NEG-C000056,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1,[M-H]-,358579,358581,419.16308,19,20.0,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1,5
+neg,test,12,NEG-C000060,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,[M-H]-,360348,360350,371.22278,11,20.0,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,5
+neg,test,13,NEG-C000065,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,[M-H]-,308573,308575,347.14012,6,20.0,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,4
+neg,test,14,NEG-C000070,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl,[M-H]-,205657,205659,311.09566,11,20.0,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl,3
+neg,test,15,NEG-C000079,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,[M-H]-,38654,38656,307.02166,5,15.0,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,4
+neg,test,16,NEG-C000080,C/C(=N\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,[M-H]-,120787,120789,310.11096,93,30.0,C/C(=N\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,15
+neg,test,17,NEG-C000082,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1,[M-H]-,283479,283481,411.11325,23,60.0,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1,7
+neg,test,18,NEG-C000093,C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1,[M-H]-,157439,157441,327.03644,42,20.0,C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1,4
+neg,test,19,NEG-C000106,C/C(CC(C)C)=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1,[M-H]-,220458,220460,413.12646,41,60.0,C/C(CC(C)C)=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1,7
+neg,test,20,NEG-C000107,C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13,[M-H]-,111896,111898,281.13945,32,20.0,C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13,4
+neg,test,21,NEG-C000108,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br,[M-H]-,448587,448589,356.88798,27,20.0,C/C(O)=C(\C#N)C(=O)Nc1c(Br)ccc(Br)c1,4
+neg,test,22,NEG-C000110,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,[M-H]-,35113,35115,269.05434,12,30.0,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,15
+neg,test,23,NEG-C000121,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,[M-H]-,426145,426147,1129.54363,21,20.0,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,5
+neg,test,24,NEG-C000126,C/C=C(/C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2,[M-H]-,247785,247787,325.10815,30,20.0,C/C=C(/C)c1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1,4
+neg,test,25,NEG-C000128,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,[M-H]-,212126,212128,265.1234,8,45.0,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,4
+neg,test,26,NEG-C000134,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,[M-H]-,426155,426157,1129.54363,11,30.0,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,3
+neg,test,27,NEG-C000137,C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(/C(C)=C/C(=O)O)c1C(=O)O2,[M-H]-,366012,366014,439.13984,138,60.0,C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(C(=O)O2)c(/C(C)=C/C(=O)O)cc(O)c1CO,4
+neg,test,28,NEG-C000145,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1,[M-H]-,542270,542272,385.12928,34,20.0,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1,4
+neg,test,29,NEG-C000152,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,[M-H]-,399523,399525,495.20244,120,30.0,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,4
+neg,test,30,NEG-C000153,C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)/C(O)=C1/C(=O)NC(C(C)O)C1=O,[M-H]-,371945,371947,398.23368,56,20.0,C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)/C(O)=C1/C(=O)NC(C(C)O)C1=O,4
+neg,test,31,NEG-C000158,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1,[M-H]-,355544,355546,446.13759,35,20.0,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1,4
+neg,test,32,NEG-C000159,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O,[M-H]-,394439,394441,532.17437,7,20.0,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O,7
+neg,test,33,NEG-C000162,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,[M-H]-,459771,459773,247.13397,3,30.0,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,1
+neg,test,34,NEG-C000166,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1,[M-H]-,484024,484026,343.1551,32,30.0,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,4
+neg,test,35,NEG-C000177,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OCCc1ccc(O)cc1,[M-H]-,410811,410813,629.22396,5,60.0,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OCCc1ccc(O)cc1,7
+neg,test,36,NEG-C000190,C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1,[M-H]-,114184,114186,267.16018,20,20.0,C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1,7
+neg,test,37,NEG-C000192,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,[M-H]-,406829,406831,509.25448,122,20.0,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,4
+neg,test,38,NEG-C000193,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1,[M-H]-,111748,111750,265.14453,42,20.0,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1,4
+neg,test,39,NEG-C000194,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,[M-H]-,459774,459776,247.13397,86,20.0,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,4
+neg,test,40,NEG-C000217,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,[M-H]-,387618,387620,437.19696,108,20.0,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,4
+neg,test,41,NEG-C000231,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C,[M-H]-,413495,413497,525.35855,10,60.0,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C,5
+neg,test,42,NEG-C000234,C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C,[M-H]-,107441,107443,263.12888,28,60.0,C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C,7
+neg,test,43,NEG-C000242,C=C1C(=O)OC2/C=C(\C)CCC=C(CO)CC(O)C12,[M-H]-,107505,107507,263.12888,10,30.0,C=C1C(=O)OC2/C=C(\C)CCC=C(CO)CC(O)C12,3
+neg,test,44,NEG-C000243,C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12,[M-H]-,288365,288367,357.13436,11,15.0,C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12,4
+neg,test,45,NEG-C000245,C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132,[M-H]-,101617,101619,261.11323,4,60.0,C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132,7
+neg,test,46,NEG-C000246,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,[M-H]-,514058,514060,277.10815,47,30.0,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,4
+neg,test,47,NEG-C000247,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,[M-H]-,514026,514028,277.10815,16,20.0,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,4
+neg,test,48,NEG-C000253,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,[M-H]-,511554,511556,253.14453,15,15.0,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,3
+neg,test,49,NEG-C000255,C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O,[M-H]-,346347,346349,391.21261,9,20.0,C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O,2
+neg,test,50,NEG-C000258,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\c3ccc(O)cc3)C12,[M-H]-,379248,379250,519.1508,20,20.0,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\c3ccc(O)cc3)C12,4
+neg,test,51,NEG-C000260,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,[M-H]-,356519,356521,493.13515,20,20.0,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,4
+neg,test,52,NEG-C000266,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,[M-H]-,484886,484888,347.1864,39,20.0,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,4
+neg,test,53,NEG-C000267,C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O,[M-H]-,260985,260987,345.13436,49,20.0,C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O,4
+neg,test,54,NEG-C000272,C=C1CC2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C)C(C)(C)C(=O)CC3O,[M-H]-,388444,388446,487.19736,14,20.0,C=C1CC2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C)C(C)(C)C(=O)CC3O,7
+neg,test,55,NEG-C000285,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,[M-H]-,484881,484883,347.1864,12,20.0,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,4
+neg,test,56,NEG-C000292,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,[M-H]-,418494,418496,803.37069,21,60.0,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,5
+neg,test,57,NEG-C000295,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,[M-H]-,260999,261001,345.13436,66,20.0,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,17
+neg,test,58,NEG-C000310,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,[M-H]-,540887,540889,349.20205,17,30.0,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,9
+neg,test,59,NEG-C000314,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,[M-H]-,332407,332409,475.09137,26,20.0,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,17
+neg,test,60,NEG-C000321,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1,[M-H]-,551552,551554,503.25246,38,20.0,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,4
+neg,test,61,NEG-C000331,C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1,[M-H]-,402290,402292,559.1866,7,30.0,C=CC(=O)Nc1c(OCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(OCc4ccccn4)cc3)c2c1,4
+neg,test,62,NEG-C000334,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,[M-H]-,415019,415021,633.29433,8,20.0,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,2
+neg,test,63,NEG-C000346,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,[M-H]-,383582,383584,498.16954,57,20.0,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4cc(C(=O)NC)ncc4)cc3)ncc2F)c1,4
+neg,test,64,NEG-C000351,C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12,[M-H]-,352822,352824,432.16773,142,20.0,C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12,7
+neg,test,65,NEG-C000355,C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)C(C(C)C)NC1=O,[M-H]-,148993,148995,301.167,118,60.0,C=CC(C)(C)c1c(/C=C2\NC(=O)C(C(C)C)NC2=O)nc[nH]1,4
+neg,test,66,NEG-C000369,C=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,[M-H]-,420382,420384,863.4282,3,20.0,C=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,0
+neg,test,67,NEG-C000379,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,[M-H]-,540719,540721,315.19657,15,60.0,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,4
+neg,test,68,NEG-C000381,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,[M-H]-,124840,124842,452.03401,32,60.0,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,15
+neg,test,69,NEG-C000405,C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O,[M-H]-,447989,447991,286.02132,4,60.0,C=CCN(CC=C)S(=O)(=O)c1c(C(=O)O)scc1,4
+neg,test,70,NEG-C000415,C=CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1,[M-H]-,15351,15353,270.04417,29,60.0,C=CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1,4
+neg,test,71,NEG-C000428,C=CCc1ccc(O)c(O)c1,[M-H]-,439730,439732,149.0608,18,20.0,C=CCc1cc(O)c(O)cc1,4
+neg,test,72,NEG-C000439,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,[M-H]-,418139,418141,765.32872,11,60.0,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1,47
+neg,test,73,NEG-C000442,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1,[M-H]-,346956,346958,409.22318,25,60.0,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1,4
+neg,test,74,NEG-C000446,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,[M-H]-,495932,495934,497.19294,11,20.0,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,4
+neg,test,75,NEG-C000447,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,[M-H]-,193804,193806,403.12459,20,60.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,12
+neg,test,76,NEG-C000455,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O,[M-H]-,497753,497755,601.15628,9,30.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,4
+neg,test,77,NEG-C000460,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,[M-H]-,81194,81196,270.0572,86,20.0,C=Cc1c2oc(-c3cc(F)c(O)cc3)nc2cc(O)c1,4
+neg,test,78,NEG-C000468,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,[M-H]-,370768,370770,397.20205,23,60.0,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,7
+neg,test,79,NEG-C000475,CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1,[M-H]-,363775,363777,481.08974,7,60.0,CC(/C=C1\SC(=S)N(CCCC(=O)Nc2cc(O)c(C(=O)O)cc2)C1=O)=C\c1ccccc1,7
+neg,test,80,NEG-C000485,CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1,[M-H]-,175578,175580,312.13537,20,60.0,CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1,4
+neg,test,81,NEG-C000487,CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O,[M-H]-,128234,128236,311.11496,50,20.0,CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O,4
+neg,test,82,NEG-C000491,CC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,873,875,177.05572,75,20.0,CC(=O)/C=C/c1ccc(O)c(O)c1,7
+neg,test,83,NEG-C000493,CC(=O)C(=O)Oc1ccccc1C(=O)O,[M-H]-,8716,8718,207.0299,16,20.0,CC(=O)C(=O)Oc1ccccc1C(=O)O,4
+neg,test,84,NEG-C000502,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,[M-H]-,224830,224832,329.15068,18,20.0,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,4
+neg,test,85,NEG-C000530,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,[M-H]-,497620,497622,716.32206,10,60.0,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,5
+neg,test,86,NEG-C000531,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O,[M-H]-,383017,383019,574.30937,81,20.0,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O,4
+neg,test,87,NEG-C000534,CC(=O)N(O)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O,[M-H]-,66666,66668,275.10373,18,20.0,CC(=O)N(O)[C@@H]1c2c(ccc(C#N)c2)OC(C)(C)[C@H]1O,4
+neg,test,88,NEG-C000537,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,[M-H]-,453665,453667,254.0935,10,30.0,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,4
+neg,test,89,NEG-C000539,CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1,[M-H]-,144299,144301,327.1575,33,20.0,CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1,4
+neg,test,90,NEG-C000560,CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc21,[M-H]-,384654,384656,438.19355,10,60.0,CC(=O)N1CCC(NC(=O)c2c3c(C)nn(C)c3nc(-c3ccccc3)c2)c2ccccc21,7
+neg,test,91,NEG-C000582,CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21,[M-H]-,350936,350938,373.15577,37,20.0,CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21,4
+neg,test,92,NEG-C000585,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1,[M-H]-,520213,520215,346.13432,13,20.0,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,4
+neg,test,93,NEG-C000610,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C,[M-H]-,179534,179536,360.14774,49,20.0,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1c(C)n(Cc2ccccc2F)nn1,4
+neg,test,94,NEG-C000614,CC(=O)N1Cc2ccc(NS(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1,[M-H]-,119888,119890,367.03249,4,20.0,CC(=O)N1Cc2c(cc(NS(=O)(=O)c3cc(Cl)cc(F)c3)cc2)C1,7
+neg,test,95,NEG-C000619,CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,[M-H]-,262453,262455,356.16158,12,20.0,CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,7
+neg,test,96,NEG-C000623,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,[M-H]-,498466,498468,658.40327,29,20.0,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,5
+neg,test,97,NEG-C000625,CC(=O)NC(C(=O)O)C1CCCC1,[M-H]-,442872,442874,184.09792,3,60.0,CC(=O)NC(C(=O)O)C1CCCC1,7
+neg,test,98,NEG-C000630,CC(=O)NC(C)C(=O)CCC(=O)O,[M-H]-,436052,436054,186.07718,72,20.0,CC(=O)NC(C)C(=O)CCC(=O)O,4
+neg,test,99,NEG-C000635,CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O,[M-H]-,419077,419079,909.43233,5,60.0,CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O,4
+neg,test,100,NEG-C000640,CC(=O)NC(Cc1c[nH]c2ccccc(=O)c12)C(=O)O,[M-H]-,61703,61705,273.08808,25,20.0,CC(=O)NC(Cc1c[nH]c2c1c(=O)cccc2)C(=O)O,7
+neg,test,101,NEG-C000645,CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1,[M-H]-,258846,258848,309.16085,14,20.0,CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1,7
+neg,test,102,NEG-C000648,CC(=O)NC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCCCC1,[M-H]-,264989,264991,339.18265,7,30.0,CC(=O)NC1(C(=O)Nc2nn(-c3ccccc3)c(C)c2)CCCCC1,6
+neg,test,103,NEG-C000650,CC(=O)NC1(C(=O)O)CCC(C)CC1,[M-H]-,5669,5671,198.11357,50,20.0,CC(=O)NC1(C(=O)O)CCC(C)CC1,7
+neg,test,104,NEG-C000651,CC(=O)NC1(C(=O)O)CCCC1,[M-H]-,501638,501640,170.08227,6,20.0,CC(=O)NC1(C(=O)O)CCCC1,7
+neg,test,105,NEG-C000655,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,[M-H]-,43507,43509,276.08122,16,60.0,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,4
+neg,test,106,NEG-C000668,CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1,[M-H]-,45205,45207,330.11833,7,45.0,CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1,6
+neg,test,107,NEG-C000676,CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1,[M-H]-,196076,196078,381.1602,11,45.0,CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1,6
+neg,test,108,NEG-C000685,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,[M-H]-,206430,206432,327.09729,20,30.0,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,7
+neg,test,109,NEG-C000686,CC(=O)NCCc1ccc(O)c(O)c1,[M-H]-,3898,3900,194.08227,12,20.0,CC(=O)NCCc1cc(O)c(O)cc1,4
+neg,test,110,NEG-C000688,CC(=O)NCCc1cnc[nH]1,[M-H]-,431252,431254,152.08294,7,30.0,CC(=O)NCCc1cnc[nH]1,4
+neg,test,111,NEG-C000693,CC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,[M-H]-,204521,204523,355.0758,86,20.0,CC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,7
+neg,test,112,NEG-C000697,CC(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1,[M-H]-,21760,21762,332.03222,16,60.0,CC(=O)NS(=O)(=O)c1cn(-c2cccc(C(F)(F)F)c2)nc1,7
+neg,test,113,NEG-C000698,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,[M-H]-,502140,502142,220.08266,5,20.0,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,3
+neg,test,114,NEG-C000706,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,[M-H]-,226387,226389,353.17315,25,20.0,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,4
+neg,test,115,NEG-C000711,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,[M-H]-,436413,436415,215.11496,18,60.0,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,4
+neg,test,116,NEG-C000715,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,42187,42189,245.09317,20,20.0,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7
+neg,test,117,NEG-C000731,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[M-H]-,423962,423964,938.51187,4,20.0,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,2
+neg,test,118,NEG-C000734,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,[M-H]-,18979,18981,308.0987,12,60.0,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,15
+neg,test,119,NEG-C000744,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,[M-H]-,20766,20768,612.76237,6,20.0,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,7
+neg,test,120,NEG-C000756,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,[M-H]-,506029,506031,282.09179,89,20.0,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,4
+neg,test,121,NEG-C000757,CC(=O)Nc1cc(Cl)ccc1C(=O)O,[M-H]-,445094,445096,212.012,15,20.0,CC(=O)Nc1c(C(=O)O)ccc(Cl)c1,7
+neg,test,122,NEG-C000759,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl,[M-H]-,527768,527770,368.09198,17,20.0,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,4
+neg,test,123,NEG-C000760,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,[M-H]-,466951,466953,307.12005,6,20.0,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,7
+neg,test,124,NEG-C000765,CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C,[M-H]-,145923,145925,350.118,47,60.0,CC(=O)Nc1c(C)ccc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)c1,7
+neg,test,125,NEG-C000766,CC(=O)Nc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F,[M-H]-,73295,73297,345.0926,8,20.0,CC(=O)Nc1c(F)ccc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1,7
+neg,test,126,NEG-C000777,CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1,[M-H]-,225448,225450,325.167,53,20.0,CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1,3
+neg,test,127,NEG-C000782,CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)c(N2CCCCC2)c1,[M-H]-,326764,326766,387.24016,3,20.0,CC(=O)Nc1cc(N2CCCCC2)c(C(=O)NCCCN2CCOCC2)cc1,1
+neg,test,128,NEG-C000787,CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1,[M-H]-,87640,87642,286.09973,29,20.0,CC(=O)Nc1ccc(C(=O)Nc2c(N)cc(F)cc2)cc1,4
+neg,test,129,NEG-C000789,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,[M-H]-,225811,225813,341.16192,37,60.0,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,5
+neg,test,130,NEG-C000791,CC(=O)Nc1ccc(C(=O)O)cc1,[M-H]-,446548,446550,178.05097,8,60.0,CC(=O)Nc1ccc(C(=O)O)cc1,4
+neg,test,131,NEG-C000798,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,[M-H]-,217403,217405,311.14012,15,60.0,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,4
+neg,test,132,NEG-C000805,CC(=O)Nc1ccc(Cl)c(C(=O)O)c1,[M-H]-,445095,445097,212.012,8,20.0,CC(=O)Nc1cc(C(=O)O)c(Cl)cc1,2
+neg,test,133,NEG-C000812,CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1,[M-H]-,42453,42455,289.09423,23,60.0,CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1,4
+neg,test,134,NEG-C000815,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,[M-H]-,67084,67086,303.09212,12,20.0,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,4
+neg,test,135,NEG-C000817,CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1,[M-H]-,355201,355203,418.18846,13,45.0,CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1,7
+neg,test,136,NEG-C000826,CC(=O)Nc1ccc(O)c(O)c1,[M-H]-,439176,439178,166.05097,9,20.0,CC(=O)Nc1cc(O)c(O)cc1,4
+neg,test,137,NEG-C000827,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,[M-H]-,466265,466267,312.08775,27,20.0,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,4
+neg,test,138,NEG-C000831,CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1,[M-H]-,108758,108760,322.12309,14,60.0,CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1,5
+neg,test,139,NEG-C000843,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,[M-H]-,171831,171833,361.08637,25,20.0,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,7
+neg,test,140,NEG-C000860,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,[M-H]-,541416,541418,409.10729,40,20.0,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,7
+neg,test,141,NEG-C000861,CC(=O)Nc1cccc(C(=O)O)c1C,[M-H]-,1889,1891,192.06662,18,20.0,CC(=O)Nc1cccc(C(=O)O)c1C,4
+neg,test,142,NEG-C000877,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,[M-H]-,305434,305436,345.12447,3,20.0,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,4
+neg,test,143,NEG-C000890,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1,[M-H]-,370313,370315,421.22451,28,20.0,CC(=O)Nc1c(C2CCCN(C(=O)Cc3coc4c3cc(C(C)C)c(C)c4)C2)[nH]nc1,4
+neg,test,144,NEG-C000904,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,[M-H]-,88611,88613,329.05363,8,60.0,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,4
+neg,test,145,NEG-C000913,CC(=O)Nc1ncc([N+](=O)[O-])s1,[M-H]-,500643,500645,185.99789,36,20.0,CC(=O)Nc1ncc([N+](=O)[O-])s1,7
+neg,test,146,NEG-C000915,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,[M-H]-,452425,452427,353.08599,10,20.0,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,4
+neg,test,147,NEG-C000917,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1,[M-H]-,281157,281159,476.02851,139,20.0,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1,7
+neg,test,148,NEG-C000924,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,[M-H]-,510725,510727,340.09727,64,20.0,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,4
+neg,test,149,NEG-C000925,CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,[M-H]-,411816,411818,591.31747,73,20.0,CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,7
+neg,test,150,NEG-C000926,CC(=O)OC(C)C(C)C(=O)OC[C@@]12[C@H]3C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]1CC(C)(C)[C@H](O3)[C@@H]2O,[M-H]-,425855,425857,1099.53306,4,20.0,CC(=O)OC(C)C(C)C(=O)OC[C@@]12[C@H]3C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]1CC(C)(C)[C@H](O3)[C@@H]2O,3
+neg,test,151,NEG-C000928,CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,[M-H]-,388356,388358,535.1821,19,60.0,CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,7
+neg,test,152,NEG-C000937,CC(=O)OC1C(O)C(C)(O)C(/C=C/C(=O)O)C2(C)CCCC(C)(C)C12,[M-H]-,272493,272495,353.19696,14,30.0,CC(=O)OC1C(O)C(C)(O)C(/C=C/C(=O)O)C2(C)CCCC(C)(C)C12,4
+neg,test,153,NEG-C000942,CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O,[M-H]-,428056,428058,1263.60154,9,60.0,CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O,4
+neg,test,154,NEG-C000943,CC(=O)OC1C(OC2C(C)OC(Oc3cc(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3C(=O)CCc3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,[M-H]-,424434,424436,1031.34018,38,20.0,CC(=O)OC1C(OC2C(C)OC(Oc3c(C(=O)CCc4ccc(O)cc4)c(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,7
+neg,test,155,NEG-C000955,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[M-H]-,547991,547993,401.19696,3,20.0,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1
+neg,test,156,NEG-C000960,CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,[M-H]-,232558,232560,431.1195,35,20.0,CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,4
+neg,test,157,NEG-C000963,CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O,[M-H]-,466294,466296,312.08775,3,20.0,CC(=O)OCCc1c(C)c2c(oc1=O)c1ccccc1[nH]c2=O,1
+neg,test,158,NEG-C000964,CC(=O)OCCc1ccc(O)c(O)c1,[M-H]-,2997,2999,195.06628,7,15.0,CC(=O)OCCc1cc(O)c(O)cc1,3
+neg,test,159,NEG-C000966,CC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)/C=C/c1ccc(O)cc1,[M-H]-,297242,297244,441.14024,79,20.0,CC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)/C=C/c1ccc(O)cc1,7
+neg,test,160,NEG-C000967,CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O,[M-H]-,425526,425528,1089.51233,12,20.0,CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O,7
+neg,test,161,NEG-C000971,CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,351687,351689,505.09877,150,20.0,CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,7
+neg,test,162,NEG-C000977,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,[M-H]-,411383,411385,569.27561,7,20.0,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,7
+neg,test,163,NEG-C000980,CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,[M-H]-,411836,411838,511.3429,5,20.0,CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,3
+neg,test,164,NEG-C000986,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C,[M-H]-,402922,402924,619.16684,4,30.0,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C,7
+neg,test,165,NEG-C000987,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,[M-H]-,414033,414035,737.22984,21,20.0,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,4
+neg,test,166,NEG-C000992,CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,[M-H]-,411196,411198,614.26068,18,60.0,CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,4
+neg,test,167,NEG-C001000,CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1ccc(-c2ccc4c(c2O)[C@@H](O)[C@@]25O[C@]2(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC5=O)c(O)c1[C@H]3O,[M-H]-,417740,417742,749.20871,61,60.0,CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1c(c(O)c(-c2c(O)c4c(cc2)C(=O)[C@]25O[C@]2(C(=O)C[C@](C)(O)[C@@H]5[C@@H](C)OC(C)=O)[C@@H]4O)cc1)[C@H]3O,3
+neg,test,168,NEG-C001010,CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C,[M-H]-,389091,389093,489.21301,8,45.0,CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C,3
+neg,test,169,NEG-C001018,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2,[M-H]-,548403,548405,485.02003,66,20.0,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,4
+neg,test,170,NEG-C001025,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,[M-H]-,532312,532314,367.04594,44,20.0,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,12
+neg,test,171,NEG-C001027,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,[M-H]-,35382,35384,306.01902,25,15.0,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,7
+neg,test,172,NEG-C001038,CC(=O)c1c(C)cc2cccc(O)c2c1O,[M-H]-,39060,39062,215.07137,23,60.0,CC(=O)c1c(C)cc2cccc(O)c2c1O,5
+neg,test,173,NEG-C001040,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,[M-H]-,158795,158797,358.04225,120,20.0,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,4
+neg,test,174,NEG-C001052,CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3,[M-H]-,88746,88748,257.08193,117,20.0,CC(=O)c1c(O)cc2cccc3OC(C)(O)Cc1c32,4
+neg,test,175,NEG-C001053,CC(=O)c1c(O)cccc1O,[M-H]-,438523,438525,151.04007,43,45.0,CC(=O)c1c(O)cccc1O,7
+neg,test,176,NEG-C001065,CC(=O)c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2C)s1,[M-H]-,92418,92420,356.01874,25,20.0,CC(=O)c1ccc(CCNS(=O)(=O)c2c(C)c(Cl)ccc2)s1,7
+neg,test,177,NEG-C001069,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,[M-H]-,515964,515966,329.06015,52,60.0,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,7
+neg,test,178,NEG-C001070,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,[M-H]-,213666,213668,324.13537,11,20.0,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,4
+neg,test,179,NEG-C001071,CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,[M-H]-,198835,198837,339.05419,9,20.0,CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,5
+neg,test,180,NEG-C001091,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,[M-H]-,281575,281577,340.11098,19,20.0,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,7
+neg,test,181,NEG-C001098,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1,[M-H]-,495733,495735,428.19797,18,60.0,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,7
+neg,test,182,NEG-C001100,CC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,[M-H]-,352691,352693,400.1779,7,15.0,CC(=O)c1cc(NC(=O)Nc2cccc(-c3nnc(N4CCCC4)cc3)c2)ccc1,4
+neg,test,183,NEG-C001116,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1,[M-H]-,378692,378694,485.15166,20,20.0,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1,5
+neg,test,184,NEG-C001121,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,[M-H]-,516056,516058,325.07647,9,20.0,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,5
+neg,test,185,NEG-C001127,CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCCC2(CCN(C)CC2)C1,[M-H]-,344091,344093,437.21699,3,20.0,CC(C(=O)N1CC(=O)Nc2c1ccc(C(F)(F)F)c2)N1CCCC2(CCN(C)CC2)C1,4
+neg,test,186,NEG-C001129,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,[M-H]-,30301,30303,250.11972,5,20.0,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,3
+neg,test,187,NEG-C001141,CC(C(=O)N[C@H](CO)C(C)C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,[M-H]-,288742,288744,357.13753,11,45.0,CC(C(=O)N[C@H](CO)C(C)C)c1cc2c(cc1)c1c(ccc(Cl)c1)[nH]2,4
+neg,test,188,NEG-C001142,CC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)S(C)(=O)=O,[M-H]-,47949,47951,282.08055,79,20.0,CC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)S(C)(=O)=O,4
+neg,test,189,NEG-C001143,CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12,[M-H]-,362908,362910,403.14634,20,20.0,CC(C(=O)Nc1c(CCCC(=O)O)ccc(C#N)c1)c1ccc(F)c2ccccc12,6
+neg,test,190,NEG-C001151,CC(C(=O)Nc1cccc(-n2ccc(C(=O)O)n2)c1)S(C)(=O)=O,[M-H]-,64429,64431,336.06597,21,30.0,CC(C(=O)Nc1cc(-n2ccc(C(=O)O)n2)ccc1)S(C)(=O)=O,7
+neg,test,191,NEG-C001154,CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O,[M-H]-,199248,199250,318.08841,8,60.0,CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O,7
+neg,test,192,NEG-C001168,CC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccsc1,[M-H]-,42268,42270,325.03222,17,30.0,CC(C(=O)O)N(Cc1cnccc1)S(=O)(=O)c1cscc1,4
+neg,test,193,NEG-C001169,CC(C(=O)O)N1C(=O)CCC1=O,[M-H]-,434666,434668,170.04588,12,20.0,CC(C(=O)O)N1C(=O)CCC1=O,4
+neg,test,194,NEG-C001170,CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1,[M-H]-,33348,33350,257.15068,4,30.0,CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1,4
+neg,test,195,NEG-C001183,CC(C(=O)O)n1cnc2ccccc21,[M-H]-,299,301,189.06695,7,20.0,CC(C(=O)O)n1cnc2ccccc21,11
+neg,test,196,NEG-C001184,CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,[M-H]-,1234,1236,247.06999,25,20.0,CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,7
+neg,test,197,NEG-C001188,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,[M-H]-,555452,555454,664.31654,31,20.0,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,4
+neg,test,198,NEG-C001192,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,[M-H]-,331192,331194,468.13521,40,60.0,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,7
+neg,test,199,NEG-C001196,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,[M-H]-,482685,482687,350.15102,15,20.0,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,4
+neg,test,200,NEG-C001197,CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1,[M-H]-,174995,174997,345.13684,10,20.0,CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1,4
+neg,test,201,NEG-C001206,CC(C)(C(=O)O)n1cc(Cl)cn1,[M-H]-,434096,434098,187.02798,6,20.0,CC(C)(C(=O)O)n1cc(Cl)cn1,5
+neg,test,202,NEG-C001215,CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1,[M-H]-,32210,32212,296.11867,53,20.0,CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1,7
+neg,test,203,NEG-C001218,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,[M-H]-,33194,33196,226.14487,25,20.0,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,7
+neg,test,204,NEG-C001221,CC(C)(C)C(=O)NCCCC(=O)O,[M-H]-,502569,502571,186.11357,17,20.0,CC(C)(C)C(=O)NCCCC(=O)O,4
+neg,test,205,NEG-C001223,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1,[M-H]-,507671,507673,268.07459,6,20.0,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,5
+neg,test,206,NEG-C001226,CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1,[M-H]-,47898,47900,250.10848,6,60.0,CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1,4
+neg,test,207,NEG-C001228,CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)O)c1,[M-H]-,26606,26608,238.0885,10,15.0,CC(C)(C)C(=O)Nc1cc(C(=O)O)c(F)cc1,4
+neg,test,208,NEG-C001234,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,[M-H]-,174280,174282,366.10933,20,20.0,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,7
+neg,test,209,NEG-C001249,CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1,[M-H]-,146383,146385,314.16225,50,20.0,CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1,5
+neg,test,210,NEG-C001257,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,[M-H]-,147111,147113,274.14487,16,60.0,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,4
+neg,test,211,NEG-C001258,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,[M-H]-,18869,18871,212.12922,10,60.0,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,7
+neg,test,212,NEG-C001259,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,[M-H]-,492138,492140,432.14997,12,20.0,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,4
+neg,test,213,NEG-C001261,CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1,[M-H]-,270431,270433,344.18021,18,45.0,CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1,7
+neg,test,214,NEG-C001262,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,[M-H]-,189420,189422,333.14876,5,20.0,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,5
+neg,test,215,NEG-C001263,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,[M-H]-,543045,543047,363.1288,4,20.0,CC(C)(C)CC(C)(C)c1cc(Cc2c(Cl)cc(Cl)cc2)c(O)cc1,0
+neg,test,216,NEG-C001265,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,[M-H]-,105994,105996,323.1071,17,45.0,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,7
+neg,test,217,NEG-C001268,CC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O,[M-H]-,113195,113197,264.16052,4,20.0,CC(C)(C)CC1CCCN1Cc1c(C(=O)O)occ1,3
+neg,test,218,NEG-C001277,CC(C)(C)Cc1cn[nH]c1CC(=O)O,[M-H]-,503158,503160,195.1139,3,60.0,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,4
+neg,test,219,NEG-C001288,CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1,[M-H]-,48613,48615,320.10499,4,60.0,CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1,4
+neg,test,220,NEG-C001290,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,[M-H]-,289287,289289,320.17684,8,60.0,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,3
+neg,test,221,NEG-C001293,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,[M-H]-,143382,143384,331.12342,15,60.0,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,15
+neg,test,222,NEG-C001294,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,[M-H]-,542244,542246,409.15174,3,20.0,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,4
+neg,test,223,NEG-C001300,CC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1,[M-H]-,27414,27416,269.06984,21,20.0,CC(C)(C)NC(=O)Nc1cc(C(=O)O)c(Cl)cc1,5
+neg,test,224,NEG-C001302,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,[M-H]-,416099,416101,612.35553,24,20.0,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,4
+neg,test,225,NEG-C001312,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,[M-H]-,110680,110682,325.12275,24,20.0,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,8
+neg,test,226,NEG-C001315,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1,[M-H]-,458206,458208,363.1045,62,60.0,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,7
+neg,test,227,NEG-C001319,CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)O)C2,[M-H]-,52597,52599,254.13978,5,20.0,CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)O)C2,3
+neg,test,228,NEG-C001321,CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc(C(F)(F)F)c2)C1,[M-H]-,137295,137297,343.1275,78,20.0,CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc(C(F)(F)F)c2)C1,7
+neg,test,229,NEG-C001322,CC(C)(C)OC(=O)N1CC(C(=O)O)(C(F)F)C1,[M-H]-,4839,4841,250.08964,20,20.0,CC(C)(C)OC(=O)N1CC(C(=O)O)(C(F)F)C1,7
+neg,test,230,NEG-C001324,CC(C)(C)OC(=O)N1CC(C(=O)O)OC(C)(C)C1,[M-H]-,33271,33273,258.1347,11,20.0,CC(C)(C)OC(=O)N1CC(C(=O)O)OC(C)(C)C1,4
+neg,test,231,NEG-C001328,CC(C)(C)OC(=O)N1CC2(CC(=O)CC(=O)N2)C1,[M-H]-,31447,31449,253.11938,8,20.0,CC(C)(C)OC(=O)N1CC2(CC(=O)CC(=O)N2)C1,4
+neg,test,232,NEG-C001334,CC(C)(C)OC(=O)N1CC2CCCC2(C(=O)O)C1,[M-H]-,52602,52604,254.13978,15,20.0,CC(C)(C)OC(=O)N1CC2CCCC2(C(=O)O)C1,7
+neg,test,233,NEG-C001338,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,[M-H]-,299073,299075,375.19255,25,20.0,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,4
+neg,test,234,NEG-C001349,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,[M-H]-,475348,475350,345.1456,104,20.0,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,4
+neg,test,235,NEG-C001356,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1,[M-H]-,359311,359313,441.21434,19,60.0,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1,4
+neg,test,236,NEG-C001357,CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1,[M-H]-,53405,53407,256.15543,5,20.0,CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1,0
+neg,test,237,NEG-C001358,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,[M-H]-,470333,470335,300.17175,44,20.0,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,4
+neg,test,238,NEG-C001362,CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1,[M-H]-,32675,32677,267.14627,16,20.0,CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1,4
+neg,test,239,NEG-C001423,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,[M-H]-,513903,513905,294.11471,11,20.0,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,7
+neg,test,240,NEG-C001427,CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1,[M-H]-,70889,70891,310.09639,22,20.0,CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1,7
+neg,test,241,NEG-C001436,CC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)C(=O)O,[M-H]-,5150,5152,270.09587,18,20.0,CC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)C(=O)O,4
+neg,test,242,NEG-C001448,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(N)=S,[M-H]-,75281,75283,279.11727,21,20.0,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(N)=S,7
+neg,test,243,NEG-C001452,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,[M-H]-,468880,468882,300.12413,18,15.0,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,4
+neg,test,244,NEG-C001457,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,[M-H]-,510941,510943,280.11905,13,20.0,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,4
+neg,test,245,NEG-C001465,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C#N)C(=O)O,[M-H]-,99565,99567,289.11938,23,20.0,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C#N)C(=O)O,4
+neg,test,246,NEG-C001468,CC(C)(C)OC(=O)Nc1cc(C=O)cc(C(F)(F)F)c1,[M-H]-,41702,41704,288.0853,17,60.0,CC(C)(C)OC(=O)Nc1cc(C=O)cc(C(F)(F)F)c1,7
+neg,test,247,NEG-C001475,CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,[M-H]-,94489,94491,327.12111,25,20.0,CC(C)(C)OC(=O)c1cnc(-n2[nH]cc(-n3ccnn3)c2=O)cc1,7
+neg,test,248,NEG-C001489,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,[M-H]-,417942,417944,837.29103,10,30.0,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,15
+neg,test,249,NEG-C001490,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,[M-H]-,359956,359958,498.23336,18,20.0,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,7
+neg,test,250,NEG-C001515,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,[M-H]-,126937,126939,299.08597,7,30.0,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,4
+neg,test,251,NEG-C001516,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,[M-H]-,475524,475526,309.17208,84,20.0,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,5
+neg,test,252,NEG-C001523,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,[M-H]-,231129,231131,331.16633,4,20.0,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,7
+neg,test,253,NEG-C001529,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,[M-H]-,292359,292361,323.1765,20,20.0,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,4
+neg,test,254,NEG-C001534,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,[M-H]-,542395,542397,337.17217,11,20.0,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,4
+neg,test,255,NEG-C001536,CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1,[M-H]-,343080,343082,399.17479,17,15.0,CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1,7
+neg,test,256,NEG-C001538,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,[M-H]-,530172,530174,300.14053,4,20.0,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,3
+neg,test,257,NEG-C001544,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,[M-H]-,464380,464382,323.14349,10,20.0,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,7
+neg,test,258,NEG-C001555,CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,[M-H]-,263523,263525,360.1275,34,20.0,CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,4
+neg,test,259,NEG-C001558,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,[M-H]-,354905,354907,422.15439,19,45.0,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cnccc3)cc2)cc1,7
+neg,test,260,NEG-C001559,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1,[M-H]-,256177,256179,354.12817,56,20.0,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1,5
+neg,test,261,NEG-C001563,CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1,[M-H]-,190368,190370,348.13874,6,60.0,CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1,3
+neg,test,262,NEG-C001569,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,[M-H]-,112545,112547,308.16158,9,30.0,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,7
+neg,test,263,NEG-C001572,CC(C)(C)c1csc(CNc2nc(-c3cccnc3)nc3c2CCC3)n1,[M-H]-,290855,290857,364.16014,3,45.0,CC(C)(C)c1csc(CNc2nc(-c3cnccc3)nc3c2CCC3)n1,0
+neg,test,264,NEG-C001574,CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1,[M-H]-,233063,233065,346.15947,13,20.0,CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1,4
+neg,test,265,NEG-C001582,CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1,[M-H]-,76660,76662,262.1561,64,20.0,CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1,5
+neg,test,266,NEG-C001586,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,[M-H]-,267638,267640,354.19355,32,20.0,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,4
+neg,test,267,NEG-C001587,CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,[M-H]-,79429,79431,343.12679,7,60.0,CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,3
+neg,test,268,NEG-C001605,CC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)COc3ccc(F)cc3)nc21,[M-H]-,224187,224189,374.16339,3,20.0,CC(C)(C)n1ncc2c1nc(NCC(O)COc1ccc(F)cc1)[nH]c2=O,7
+neg,test,269,NEG-C001614,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)ccc1C#N,[M-H]-,388076,388078,435.22893,10,20.0,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1c(C#N)ccc(CCC(=O)O)c1,4
+neg,test,270,NEG-C001616,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,[M-H]-,273371,273373,343.249,3,60.0,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,8
+neg,test,271,NEG-C001617,CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O,[M-H]-,155352,155354,301.20205,5,45.0,CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O,4
+neg,test,272,NEG-C001634,CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1,[M-H]-,260545,260547,385.15174,14,60.0,CC(C)(Cc1nc(-c2ncc(O)cc2)no1)C(=O)NC1=C(C(=O)O)CCCC1,4
+neg,test,273,NEG-C001644,CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O,[M-H]-,12855,12857,224.07285,5,60.0,CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O,7
+neg,test,274,NEG-C001646,CC(C)(NC(=O)c1ccccc1)C(=O)O,[M-H]-,14853,14855,206.08227,11,20.0,CC(C)(NC(=O)c1ccccc1)C(=O)O,5
+neg,test,275,NEG-C001648,CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1,[M-H]-,42274,42276,325.03222,31,20.0,CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1,4
+neg,test,276,NEG-C001653,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,[M-H]-,447796,447798,291.05982,150,20.0,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,7
+neg,test,277,NEG-C001656,CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1,[M-H]-,359409,359411,497.16645,18,60.0,CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1,9
+neg,test,278,NEG-C001671,CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2,[M-H]-,295225,295227,418.14422,10,20.0,CC(C)(O)CS(=O)(=O)Nc1cc2c(cc1)CN(C(=O)COc1cnccc1)CC2,7
+neg,test,279,NEG-C001678,CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1,[M-H]-,373880,373882,421.15332,56,20.0,CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(/C=C/c1ccc(C(F)(F)F)cc1)[nH]2,5
+neg,test,280,NEG-C001680,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1,[M-H]-,292729,292731,403.13332,20,30.0,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3CCCc3cc3c2CCC3)c1,4
+neg,test,281,NEG-C001684,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C\c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[M-H]-,413114,413116,709.23492,24,60.0,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C\c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,7
+neg,test,282,NEG-C001685,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1,[M-H]-,293822,293824,423.12967,150,20.0,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2c(O1)c(O)c1oc(=O)ccc1c2,4
+neg,test,283,NEG-C001704,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,[M-H]-,62664,62666,384.96856,14,60.0,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,7
+neg,test,284,NEG-C001705,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(O)cccc1c2=O,[M-H]-,221129,221131,326.15102,22,45.0,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(cccc1O)c2=O,3
+neg,test,285,NEG-C001707,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,552666,552668,567.20831,115,20.0,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,test,286,NEG-C001709,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,[M-H]-,556855,556857,1073.5538,30,20.0,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,5
+neg,test,287,NEG-C001713,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O,[M-H]-,360333,360335,355.22787,50,60.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O,7
+neg,test,288,NEG-C001715,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O,[M-H]-,400653,400655,514.24464,4,20.0,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O,4
+neg,test,289,NEG-C001717,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,[M-H]-,409824,409826,607.276,43,20.0,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,7
+neg,test,290,NEG-C001725,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12,[M-H]-,479963,479965,297.14962,11,20.0,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,7
+neg,test,291,NEG-C001748,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2,[M-H]-,550567,550569,423.18131,135,20.0,CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O,4
+neg,test,292,NEG-C001763,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,[M-H]-,356577,356579,413.16058,8,20.0,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,5
+neg,test,293,NEG-C001766,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,[M-H]-,283874,283876,323.12888,5,20.0,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,7
+neg,test,294,NEG-C001768,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,[M-H]-,422405,422407,759.28109,118,60.0,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,7
+neg,test,295,NEG-C001777,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,[M-H]-,376379,376381,419.15001,145,20.0,CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3cc(O)c(O)cc3)c(=O)c2c1O,4
+neg,test,296,NEG-C001781,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O,[M-H]-,377758,377760,389.17583,6,60.0,CC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3CC=C(C)C)c2=O)c1,4
+neg,test,297,NEG-C001790,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,[M-H]-,379333,379335,391.19148,8,20.0,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,7
+neg,test,298,NEG-C001800,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,[M-H]-,543817,543819,375.20895,11,45.0,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,4
+neg,test,299,NEG-C001802,CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1,[M-H]-,384976,384978,496.19658,5,60.0,CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1,6
+neg,test,300,NEG-C001805,CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1,[M-H]-,52671,52673,308.15914,11,30.0,CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1,4
+neg,test,301,NEG-C001809,CC(C)C(=O)N1CCN(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)CC1,[M-H]-,258199,258201,391.15872,8,20.0,CC(C)C(=O)N1CCN(C(=O)NCc2noc(-c3c(F)cc(F)cc3)c2)CC1,4
+neg,test,302,NEG-C001811,CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21,[M-H]-,27244,27246,344.9914,20,60.0,CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21,4
+neg,test,303,NEG-C001814,CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1,[M-H]-,145794,145796,334.12309,17,60.0,CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1,7
+neg,test,304,NEG-C001820,CC(C)C(=O)Nc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)ccn1,[M-H]-,235435,235437,393.1602,17,45.0,CC(C)C(=O)Nc1nccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1,4
+neg,test,305,NEG-C001824,CC(C)C(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1,[M-H]-,203212,203214,340.08583,12,45.0,CC(C)C(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1,7
+neg,test,306,NEG-C001834,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,[M-H]-,250174,250176,348.1466,5,60.0,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,5
+neg,test,307,NEG-C001836,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,[M-H]-,75213,75215,328.11367,118,20.0,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,7
+neg,test,308,NEG-C001837,CC(C)C(=O)Nc1nc2cc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2s1,[M-H]-,325432,325434,478.15882,22,20.0,CC(C)C(=O)Nc1nc2c(ccc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)c2)s1,3
+neg,test,309,NEG-C001838,CC(C)C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2,[M-H]-,310080,310082,412.13459,4,20.0,CC(C)C(=O)Nc1nn2c(n1)NC(c1ccc(Cl)cc1)CC2c1ccc(F)cc1,7
+neg,test,310,NEG-C001839,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,[M-H]-,158548,158550,429.01607,6,20.0,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,7
+neg,test,311,NEG-C001843,CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C,[M-H]-,325997,325999,493.20524,24,20.0,CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C,7
+neg,test,312,NEG-C001846,CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O,[M-H]-,371594,371596,431.20753,13,20.0,CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O,7
+neg,test,313,NEG-C001853,CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1,[M-H]-,106971,106973,303.12851,5,45.0,CC(C)C(C(=O)Nc1c2CSCc2nn1C)n1cccc1,13
+neg,test,314,NEG-C001856,CC(C)C(C(=O)O)N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,[M-H]-,348796,348798,452.05029,6,60.0,CC(C)C(C(=O)O)N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,7
+neg,test,315,NEG-C001868,CC(C)C(C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCO2,[M-H]-,74833,74835,312.09112,13,20.0,CC(C)C(C)CC(=O)NS(=O)(=O)c1cc2c(cc1)OCO2,7
+neg,test,316,NEG-C001869,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1,[M-H]-,455584,455586,292.1779,9,45.0,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,11
+neg,test,317,NEG-C001870,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,[M-H]-,259666,259668,321.17208,7,30.0,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,7
+neg,test,318,NEG-C001873,CC(C)C(NC(=O)C1Cc2ccc(Cl)cc21)C(=O)O,[M-H]-,65518,65520,280.07459,35,20.0,CC(C)C(NC(=O)C1Cc2c1cc(Cl)cc2)C(=O)O,4
+neg,test,319,NEG-C001880,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,[M-H]-,151942,151944,276.16052,3,20.0,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,3
+neg,test,320,NEG-C001883,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,[M-H]-,255933,255935,322.1561,29,30.0,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,7
+neg,test,321,NEG-C001889,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(Cl)cc1F,[M-H]-,129441,129443,348.10329,63,20.0,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1c(F)cc(Cl)cc1,7
+neg,test,322,NEG-C001904,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1,[M-H]-,388540,388542,446.25615,14,30.0,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1,4
+neg,test,323,NEG-C001906,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1,[M-H]-,381465,381467,406.25,15,20.0,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cnccc2)CC1,4
+neg,test,324,NEG-C001911,CC(C)C1CCc2[nH]c(=O)c(C(=O)O)cc2C1,[M-H]-,47646,47648,234.11357,32,60.0,CC(C)C1CCc2c(cc(C(=O)O)c(=O)[nH]2)C1,7
+neg,test,325,NEG-C001919,CC(C)CC(=O)NCC(=O)O,[M-H]-,431880,431882,158.08227,8,60.0,CC(C)CC(=O)NCC(=O)O,4
+neg,test,326,NEG-C001926,CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1,[M-H]-,401695,401697,504.19536,16,60.0,CC(C)CC(=O)Nc1cncc(-c2cc3c(cc2)[nH]nc3-c2nc3c(cncc3-c3cc(F)ccc3)[nH]2)c1,5
+neg,test,327,NEG-C001927,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,[M-H]-,272772,272774,360.2405,4,20.0,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,4
+neg,test,328,NEG-C001932,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,[M-H]-,217868,217870,327.13503,57,20.0,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,4
+neg,test,329,NEG-C001942,CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1,[M-H]-,219440,219442,339.12851,29,60.0,CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1,7
+neg,test,330,NEG-C001949,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,[M-H]-,79204,79206,263.18774,4,20.0,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,4
+neg,test,331,NEG-C001951,CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl,[M-H]-,257960,257962,407.10471,9,20.0,CC(C)CC(CN(C)C(=O)c1c(Cl)cncc1)NC(=O)c1c(Cl)cncc1,5
+neg,test,332,NEG-C001968,CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O,[M-H]-,29670,29672,315.06563,69,20.0,CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O,4
+neg,test,333,NEG-C001985,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,[M-H]-,273065,273067,382.23475,3,20.0,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,0
+neg,test,334,NEG-C001986,CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O,[M-H]-,105898,105900,275.14012,4,30.0,CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O,4
+neg,test,335,NEG-C001998,CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,[M-H]-,395006,395008,430.25,6,30.0,CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,7
+neg,test,336,NEG-C002015,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,[M-H]-,382282,382284,584.18371,10,20.0,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,28
+neg,test,337,NEG-C002016,CC(C)CN1C(=O)/C(=C/C(=O)O)c2cccc(F)c21,[M-H]-,61403,61405,262.0885,3,60.0,CC(C)CN1C(=O)/C(=C/C(=O)O)c2c1c(F)ccc2,4
+neg,test,338,NEG-C002020,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,[M-H]-,140177,140179,344.11867,28,45.0,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,12
+neg,test,339,NEG-C002025,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,[M-H]-,189760,189762,345.18446,45,60.0,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,7
+neg,test,340,NEG-C002029,CC(C)CNC(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)nc2)CC1,[M-H]-,194725,194727,366.1493,9,20.0,CC(C)CNC(=O)C1CCN(C(=O)c2cnc(S(C)(=O)=O)cc2)CC1,4
+neg,test,341,NEG-C002030,CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O,[M-H]-,134191,134193,302.13103,14,20.0,CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O,3
+neg,test,342,NEG-C002038,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,[M-H]-,47192,47194,310.0867,7,20.0,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,4
+neg,test,343,NEG-C002039,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,[M-H]-,517997,517999,313.11286,15,20.0,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,3
+neg,test,344,NEG-C002042,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,[M-H]-,463996,463998,337.12275,15,20.0,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,7
+neg,test,345,NEG-C002045,CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1,[M-H]-,264467,264469,407.11047,9,15.0,CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1,7
+neg,test,346,NEG-C002067,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O,[M-H]-,72830,72832,359.07422,5,20.0,CC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B(O)O,10
+neg,test,347,NEG-C002075,CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O,[M-H]-,139139,139141,316.13028,64,20.0,CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O,4
+neg,test,348,NEG-C002089,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[M-H]-,419004,419006,671.38141,30,20.0,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,4
+neg,test,349,NEG-C002091,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,[M-H]-,404084,404086,568.27767,41,60.0,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,4
+neg,test,350,NEG-C002095,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,[M-H]-,458858,458860,273.12447,55,20.0,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,4
+neg,test,351,NEG-C002103,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,[M-H]-,498612,498614,652.214,9,30.0,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,4
+neg,test,352,NEG-C002109,CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1,[M-H]-,76307,76309,335.11181,65,20.0,CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1,7
+neg,test,353,NEG-C002117,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,[M-H]-,475499,475501,309.17208,16,60.0,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,3
+neg,test,354,NEG-C002135,CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc2c1=O,[M-H]-,366211,366213,435.15933,15,30.0,CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c2ccccc2c1=O,4
+neg,test,355,NEG-C002136,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,[M-H]-,254742,254744,409.12483,31,20.0,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,4
+neg,test,356,NEG-C002137,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,[M-H]-,196295,196297,342.19986,76,20.0,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,7
+neg,test,357,NEG-C002144,CC(C)Cn1nnc2c1CC(C(=O)O)CC2,[M-H]-,17915,17917,222.1248,3,60.0,CC(C)Cn1nnc2c1CC(C(=O)O)CC2,6
+neg,test,358,NEG-C002151,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,[M-H]-,551538,551540,495.20715,32,20.0,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,3
+neg,test,359,NEG-C002155,CC(C)N(Cc1ccccn1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,[M-H]-,170306,170308,394.06338,67,20.0,CC(C)N(Cc1ccccn1)S(=O)(=O)c1c(Cl)cc2NC(=O)COc2c1,7
+neg,test,360,NEG-C002165,CC(C)N1N=C(C(=O)O)CCC1=O,[M-H]-,435792,435794,183.07752,7,20.0,CC(C)N1N=C(C(=O)O)CCC1=O,4
+neg,test,361,NEG-C002183,CC(C)NC(=O)c1ccc(C(=O)O)cc1,[M-H]-,14862,14864,206.08227,4,60.0,CC(C)NC(=O)c1ccc(C(=O)O)cc1,4
+neg,test,362,NEG-C002188,CC(C)NCC(O)c1cc(O)cc(O)c1,[M-H]-,18285,18287,210.11357,10,20.0,CC(C)NCC(O)c1cc(O)cc(O)c1,9
+neg,test,363,NEG-C002197,CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,[M-H]-,312140,312142,431.10471,3,20.0,CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1,12
+neg,test,364,NEG-C002206,CC(C)OC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1,[M-H]-,161927,161929,313.0994,8,60.0,CC(C)OC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1,3
+neg,test,365,NEG-C002210,CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12,[M-H]-,230605,230607,299.1765,7,60.0,CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12,10
+neg,test,366,NEG-C002212,CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2,[M-H]-,196606,196608,368.16495,29,20.0,CC(C)OCCCNC(=O)Nc1c(C(N)=O)c2c(COC(C)(C)C2)s1,7
+neg,test,367,NEG-C002217,CC(C)Oc1cc(C(=O)O)sc1Cl,[M-H]-,502401,502403,218.98882,8,60.0,CC(C)Oc1c(Cl)sc(C(=O)O)c1,15
+neg,test,368,NEG-C002223,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,[M-H]-,291120,291122,324.16052,3,20.0,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,4
+neg,test,369,NEG-C002224,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,[M-H]-,469371,469373,327.14627,18,20.0,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,7
+neg,test,370,NEG-C002225,CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1,[M-H]-,366432,366434,447.19503,3,20.0,CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1,7
+neg,test,371,NEG-C002227,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,[M-H]-,482188,482190,304.1343,3,20.0,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,3
+neg,test,372,NEG-C002244,CC(C)Oc1ncc(C(=O)O)cc1Cl,[M-H]-,558969,558971,214.02765,9,20.0,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,7
+neg,test,373,NEG-C002259,CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1,[M-H]-,258450,258452,422.10139,21,60.0,CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1,7
+neg,test,374,NEG-C002261,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,[M-H]-,336575,336577,388.1779,22,30.0,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,4
+neg,test,375,NEG-C002279,CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O,[M-H]-,436351,436353,187.10882,30,20.0,CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O,7
+neg,test,376,NEG-C002281,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,511149,511151,263.14012,31,20.0,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,4
+neg,test,377,NEG-C002283,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,[M-H]-,508389,508391,323.14733,8,20.0,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,12
+neg,test,378,NEG-C002284,CC(C)[C@H](N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O,[M-H]-,391890,391892,570.11389,6,20.0,CC(C)[C@H](N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O,7
+neg,test,379,NEG-C002289,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,[M-H]-,490434,490436,359.18774,6,20.0,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,4
+neg,test,380,NEG-C002295,CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O,[M-H]-,356660,356662,430.19477,19,20.0,CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O,4
+neg,test,381,NEG-C002299,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,[M-H]-,507834,507836,279.09865,24,20.0,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,4
+neg,test,382,NEG-C002301,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF,[M-H]-,227091,227093,381.14674,123,20.0,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF,4
+neg,test,383,NEG-C002303,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[M-H]-,407718,407720,678.35805,44,60.0,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,19
+neg,test,384,NEG-C002320,CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,[M-H]-,242728,242730,339.09058,26,20.0,CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,12
+neg,test,385,NEG-C002321,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O,[M-H]-,173562,173564,253.1234,8,20.0,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O,4
+neg,test,386,NEG-C002325,CC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O,[M-H]-,142194,142196,271.1452,8,45.0,CC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O,5
+neg,test,387,NEG-C002328,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1,[M-H]-,456733,456735,409.95091,5,20.0,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,4
+neg,test,388,NEG-C002330,CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1,[M-H]-,110985,110987,289.167,21,20.0,CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1,4
+neg,test,389,NEG-C002331,CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1,[M-H]-,457336,457338,303.09865,63,20.0,CC(C)c1noc(C(=O)N2CCc3c(cco3)C2C(=O)O)c1,4
+neg,test,390,NEG-C002340,CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1,[M-H]-,46847,46849,246.1248,8,20.0,CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1,7
+neg,test,391,NEG-C002344,CC(C)c1cc(C(=O)O)on1,[M-H]-,434599,434601,154.05097,7,15.0,CC(C)c1noc(C(=O)O)c1,3
+neg,test,392,NEG-C002352,CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,[M-H]-,262637,262639,320.18807,19,20.0,CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,7
+neg,test,393,NEG-C002361,CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1,[M-H]-,367302,367304,433.17037,4,60.0,CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1,2
+neg,test,394,NEG-C002376,CC(C)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)c(O)c1,[M-H]-,151893,151895,276.16052,70,20.0,CC(C)c1cc(O)c(C(=O)N[C@@H]2CCCC[C@H]2O)cc1,5
+neg,test,395,NEG-C002382,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c1,[M-H]-,150157,150159,373.09943,44,20.0,CC(C)c1cc(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c(Cl)cc1,4
+neg,test,396,NEG-C002385,CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1,[M-H]-,271867,271869,330.2187,14,20.0,CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1,4
+neg,test,397,NEG-C002388,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,[M-H]-,523210,523212,306.13603,10,60.0,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,7
+neg,test,398,NEG-C002404,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,[M-H]-,121231,121233,297.08808,7,60.0,CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O,15
+neg,test,399,NEG-C002405,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,[M-H]-,534759,534761,341.13292,7,20.0,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,5
+neg,test,400,NEG-C002417,CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1,[M-H]-,171446,171448,377.04577,6,60.0,CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1,4
+neg,test,401,NEG-C002418,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,[M-H]-,315804,315806,428.11081,150,20.0,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,5
+neg,test,402,NEG-C002419,CC(C)c1n[nH]c(CN2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,[M-H]-,191605,191607,340.18913,23,20.0,CC(C)c1n[nH]c(CN2CCN(c3c4[nH]c(=O)[nH]c4ccc3)CC2)n1,7
+neg,test,403,NEG-C002426,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,[M-H]-,463569,463571,347.16373,15,20.0,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,7
+neg,test,404,NEG-C002444,CC(C)c1nccc(N2CCN(C(=O)c3cccc(O)c3)CC2)n1,[M-H]-,225103,225105,325.167,3,20.0,CC(C)c1nccc(N2CCN(C(=O)c3cc(O)ccc3)CC2)n1,5
+neg,test,405,NEG-C002448,CC(C)c1ncsc1C(=O)O,[M-H]-,434484,434486,170.02812,25,20.0,CC(C)c1c(C(=O)O)scn1,4
+neg,test,406,NEG-C002457,CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cccc(F)c4)C3)cn12,[M-H]-,286562,286564,366.17356,11,20.0,CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cc(F)ccc4)C3)cn12,4
+neg,test,407,NEG-C002458,CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12,[M-H]-,132089,132091,326.10811,35,20.0,CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12,12
+neg,test,408,NEG-C002465,CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1,[M-H]-,19128,19130,303.09549,15,20.0,CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1,4
+neg,test,409,NEG-C002474,CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21,[M-H]-,169774,169776,342.06113,22,20.0,CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21,7
+neg,test,410,NEG-C002486,CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1,[M-H]-,145741,145743,334.12309,89,20.0,CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1,9
+neg,test,411,NEG-C002487,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,[M-H]-,449467,449469,300.06238,16,20.0,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,4
+neg,test,412,NEG-C002495,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,[M-H]-,131668,131670,310.13095,7,60.0,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,7
+neg,test,413,NEG-C002498,CC(C)n1ncc(C(=O)O)c1C(F)(F)F,[M-H]-,438772,438774,221.05434,59,20.0,CC(C)n1ncc(C(=O)O)c1C(F)(F)F,4
+neg,test,414,NEG-C002502,CC(C)n1ncc2cc(C(=O)O)cnc21,[M-H]-,1442,1444,204.07785,17,60.0,CC(C)n1ncc2cc(C(=O)O)cnc21,4
+neg,test,415,NEG-C002520,CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O,[M-H]-,406896,406898,527.26504,3,20.0,CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O,7
+neg,test,416,NEG-C002539,CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,272575,272577,401.18171,27,60.0,CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,test,417,NEG-C002542,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,[M-H]-,520516,520518,306.13786,7,45.0,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,4
+neg,test,418,NEG-C002549,CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,[M-H]-,313517,313519,345.17208,5,20.0,CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,7
+neg,test,419,NEG-C002554,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1,[M-H]-,508501,508503,264.18298,8,20.0,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,7
+neg,test,420,NEG-C002557,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,[M-H]-,151073,151075,352.13365,7,60.0,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,4
+neg,test,421,NEG-C002561,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,[M-H]-,450390,450392,284.05982,12,60.0,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,7
+neg,test,422,NEG-C002567,CC(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O,[M-H]-,49072,49074,313.08637,10,20.0,CC(CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1)C(=O)O,7
+neg,test,423,NEG-C002569,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,[M-H]-,94029,94031,283.12005,4,20.0,CC(CNC(=O)c1cnccc1)NC(=O)c1cnccc1,3
+neg,test,424,NEG-C002576,CC(CS(C)(=O)=O)Nc1ncnc2ccsc12,[M-H]-,3272,3274,270.03764,19,20.0,CC(CS(C)(=O)=O)Nc1c2sccc2ncn1,4
+neg,test,425,NEG-C002581,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,[M-H]-,529143,529145,357.09145,67,20.0,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,4
+neg,test,426,NEG-C002588,CC(Cc1cnc[nH]1)C(=O)O,[M-H]-,557654,557656,153.06695,41,20.0,CC(Cc1cnc[nH]1)C(=O)O,4
+neg,test,427,NEG-C002591,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,[M-H]-,512009,512011,355.0579,3,20.0,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,7
+neg,test,428,NEG-C002598,CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,[M-H]-,24855,24857,307.02,7,60.0,CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,13
+neg,test,429,NEG-C002604,CC(F)(F)c1ccc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1,[M-H]-,341864,341866,446.20092,29,20.0,CC(F)(F)c1cnc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)cc1,4
+neg,test,430,NEG-C002606,CC(N)=NCCC[C@H](N)C(=O)O,[M-H]-,432009,432011,172.10915,25,20.0,CC(N)=NCCC[C@H](N)C(=O)O,4
+neg,test,431,NEG-C002610,CC(N)CC(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1,[M-H]-,218485,218487,323.15135,9,20.0,CC(N)CC(=O)Nc1cc2c(cc1)N(C(=O)c1cnccc1)CC2,3
+neg,test,432,NEG-C002611,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,[M-H]-,50491,50493,244.15677,23,20.0,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,23
+neg,test,433,NEG-C002614,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,[M-H]-,110816,110818,325.14051,38,60.0,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,4
+neg,test,434,NEG-C002617,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1,[M-H]-,464117,464119,369.11258,4,20.0,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,7
+neg,test,435,NEG-C002619,CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1,[M-H]-,96015,96017,270.1248,19,20.0,CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1,7
+neg,test,436,NEG-C002620,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cccnc1,[M-H]-,48913,48915,281.09654,6,20.0,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cnccc1,4
+neg,test,437,NEG-C002621,CC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)c1ncn[nH]1,[M-H]-,133735,133737,319.13759,17,15.0,CC(NC(=O)C1(c2c(F)cc(F)cc2)CCCC1)c1ncn[nH]1,4
+neg,test,438,NEG-C002628,CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1,[M-H]-,111257,111259,353.1289,45,20.0,CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1,4
+neg,test,439,NEG-C002640,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,[M-H]-,488020,488022,337.19215,29,20.0,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,4
+neg,test,440,NEG-C002648,CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1,[M-H]-,306172,306174,469.03393,8,20.0,CC(NC(=O)CSc1nnc(-c2cc3c(ccc(Br)c3)o2)n1C)c1ccccc1,4
+neg,test,441,NEG-C002661,CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C,[M-H]-,271536,271538,387.21501,12,20.0,CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C,4
+neg,test,442,NEG-C002664,CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1,[M-H]-,149170,149172,333.13907,19,60.0,CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1,7
+neg,test,443,NEG-C002665,CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1,[M-H]-,200714,200716,333.09931,5,20.0,CC(NC(=O)Nc1cc2c(cc1)C(=O)NC2=O)c1ccc(C#N)cc1,6
+neg,test,444,NEG-C002672,CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1,[M-H]-,244818,244820,338.10656,6,30.0,CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1,3
+neg,test,445,NEG-C002676,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1,[M-H]-,537549,537551,382.09639,9,60.0,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,7
+neg,test,446,NEG-C002686,CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)N1CCCC1,[M-H]-,99968,99970,285.1357,8,20.0,CC(NC(=O)c1cc2c(cc1)cn[nH]2)C(=O)N1CCCC1,7
+neg,test,447,NEG-C002689,CC(NC(=O)c1cccc2c1CCN2C(=O)Nc1ccccc1)c1cccnc1,[M-H]-,351147,351149,385.167,11,60.0,CC(NC(=O)c1c2CCN(C(=O)Nc3ccccc3)c2ccc1)c1cnccc1,4
+neg,test,448,NEG-C002695,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,[M-H]-,148688,148690,321.1456,25,60.0,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,7
+neg,test,449,NEG-C002696,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,[M-H]-,37789,37791,307.97502,8,30.0,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,4
+neg,test,450,NEG-C002703,CC(NC(=O)c1cn[nH]c1-c1cccc(Cl)c1)c1ccc[nH]1,[M-H]-,122648,122650,313.08616,18,20.0,CC(NC(=O)c1c(-c2cc(Cl)ccc2)[nH]nc1)c1ccc[nH]1,4
+neg,test,451,NEG-C002704,CC(NC(=O)c1cn[nH]c1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1,[M-H]-,362261,362263,428.15283,77,20.0,CC(NC(=O)c1c(-c2ccccc2F)[nH]nc1)c1ccc(NC(=O)c2ccncc2)cc1,7
+neg,test,452,NEG-C002705,CC(NC(=O)c1cn[nH]c1-c1cccnc1)c1ccc(Cl)cc1,[M-H]-,161310,161312,325.08616,23,60.0,CC(NC(=O)c1c(-c2cnccc2)[nH]nc1)c1ccc(Cl)cc1,4
+neg,test,453,NEG-C002707,CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1,[M-H]-,60518,60520,338.01941,14,20.0,CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1,9
+neg,test,454,NEG-C002711,CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12,[M-H]-,250359,250361,396.11358,42,20.0,CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12,7
+neg,test,455,NEG-C002713,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,[M-H]-,23392,23394,343.94201,8,20.0,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,4
+neg,test,456,NEG-C002715,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,[M-H]-,479860,479862,373.12275,35,60.0,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,7
+neg,test,457,NEG-C002738,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,[M-H]-,499376,499378,708.43284,68,20.0,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,7
+neg,test,458,NEG-C002745,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,[M-H]-,257091,257093,350.16225,7,30.0,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,7
+neg,test,459,NEG-C002752,CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O,[M-H]-,70299,70301,262.10848,11,30.0,CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O,7
+neg,test,460,NEG-C002756,CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1,[M-H]-,229731,229733,348.10975,20,20.0,CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1,3
+neg,test,461,NEG-C002759,CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O,[M-H]-,103481,103483,320.1252,102,20.0,CC(O)(CNC(=O)CCCc1cc2c(cc1)[nH]c(=O)[nH]2)C(=O)O,7
+neg,test,462,NEG-C002762,CC(O)(CNC(=O)CSc1ccc(F)cc1)c1ccco1,[M-H]-,93143,93145,308.07622,22,20.0,CC(O)(CNC(=O)CSc1ccc(F)cc1)c1ccco1,7
+neg,test,463,NEG-C002778,CC(O)(CNC(=O)c1ccc(-n2ccnc2)nc1)C(=O)O,[M-H]-,42444,42446,289.09423,59,20.0,CC(O)(CNC(=O)c1cnc(-n2ccnc2)cc1)C(=O)O,7
+neg,test,464,NEG-C002785,CC(O)(CNC(=O)c1cccs1)c1ccc2c(c1)OCO2,[M-H]-,91657,91659,304.0649,13,60.0,CC(O)(CNC(=O)c1cccs1)c1ccc2c(c1)OCO2,7
+neg,test,465,NEG-C002796,CC(O)(CNS(=O)(=O)c1cccc2ccccc12)c1ccco1,[M-H]-,169674,169676,330.08055,17,45.0,CC(O)(CNS(=O)(=O)c1cccc2ccccc12)c1ccco1,7
+neg,test,466,NEG-C002797,CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1,[M-H]-,162576,162578,340.05838,24,60.0,CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1,7
+neg,test,467,NEG-C002799,CC(O)(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O,[M-H]-,111950,111952,297.13436,53,20.0,CC(O)(CO)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1,4
+neg,test,468,NEG-C002801,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,[M-H]-,200118,200120,429.05376,12,20.0,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,12
+neg,test,469,NEG-C002809,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,[M-H]-,499216,499218,757.42406,10,20.0,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,4
+neg,test,470,NEG-C002810,CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21,[M-H]-,73570,73572,276.13537,39,20.0,CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21,4
+neg,test,471,NEG-C002822,CC(O)CCCCCCC(CCC(=O)O)C(=O)O,[M-H]-,53758,53760,259.1551,28,20.0,CC(O)CCCCCCC(CCC(=O)O)C(=O)O,4
+neg,test,472,NEG-C002832,CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,[M-H]-,110645,110647,325.12275,17,60.0,CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,7
+neg,test,473,NEG-C002851,CC(Oc1ccc2c(c1)CCC2)C(=O)O,[M-H]-,27169,27171,205.08702,8,30.0,CC(Oc1cc2c(cc1)CCC2)C(=O)O,4
+neg,test,474,NEG-C002862,CC(Oc1ccccc1)C(=O)NCC(O)C(=O)O,[M-H]-,28663,28665,252.08775,65,20.0,CC(Oc1ccccc1)C(=O)NCC(O)C(=O)O,7
+neg,test,475,NEG-C002886,CC(c1ccccc1)N1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,[M-H]-,280468,280470,348.11761,14,30.0,CC(c1ccccc1)N1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,7
+neg,test,476,NEG-C002892,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,[M-H]-,542407,542409,369.16199,4,45.0,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,3
+neg,test,477,NEG-C002894,CC(c1nnnn1C)S(=O)(=O)c1ccc(Br)cc1,[M-H]-,1080,1082,328.97133,8,60.0,CC(c1nnnn1C)S(=O)(=O)c1ccc(Br)cc1,4
+neg,test,478,NEG-C002915,CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1,[M-H]-,352015,352017,447.15372,8,45.0,CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1,3
+neg,test,479,NEG-C002927,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,[M-H]-,17240,17242,266.10095,10,30.0,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,7
+neg,test,480,NEG-C002942,CC1(C)C(=O)N2c3ccccc3[C@]3(CC(n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O,[M-H]-,349408,349410,431.13609,9,60.0,CC1(C)C(=O)N2c3ccccc3[C@]3(CC(n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O,4
+neg,test,481,NEG-C002944,CC1(C)C(=O)NCCN1Cc1ccsc1C(=O)O,[M-H]-,29388,29390,267.08089,9,15.0,CC1(C)C(=O)NCCN1Cc1c(C(=O)O)scc1,4
+neg,test,482,NEG-C002960,CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1,[M-H]-,275962,275964,335.0925,7,20.0,CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1,5
+neg,test,483,NEG-C002961,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1,[M-H]-,278802,278804,321.11323,86,20.0,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1,7
+neg,test,484,NEG-C002962,CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1,[M-H]-,283850,283852,323.12888,39,45.0,CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2c(O)cc(O)cc2)C3)O1,4
+neg,test,485,NEG-C002972,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O,[M-H]-,356544,356546,381.17075,7,20.0,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c(O)cc(O)cc1,7
+neg,test,486,NEG-C002976,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,[M-H]-,228339,228341,328.16667,18,20.0,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,7
+neg,test,487,NEG-C002977,CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1,[M-H]-,164438,164440,300.10415,3,60.0,CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1,3
+neg,test,488,NEG-C002979,CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1,[M-H]-,120348,120350,335.06713,10,30.0,CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1,7
+neg,test,489,NEG-C002980,CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1,[M-H]-,50093,50095,264.13537,27,20.0,CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1,7
+neg,test,490,NEG-C002981,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,[M-H]-,106252,106254,339.10202,11,60.0,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,7
+neg,test,491,NEG-C002994,CC1(C)CC(c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21,[M-H]-,380724,380726,468.19625,14,60.0,CC1(C)CC(c2cc(N3CCOCC3)ccc2)Nc2c1cc(C(=O)NS(=O)(=O)C1CC1)cc2,11
+neg,test,492,NEG-C002999,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,[M-H]-,111726,111728,265.14453,7,20.0,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,3
+neg,test,493,NEG-C003017,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,[M-H]-,499765,499767,825.42781,18,20.0,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,5
+neg,test,494,NEG-C003021,CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O,[M-H]-,111709,111711,265.14453,22,20.0,CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O,4
+neg,test,495,NEG-C003033,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,[M-H]-,555406,555408,649.35934,14,20.0,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,7
+neg,test,496,NEG-C003034,CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,[M-H]-,407249,407251,535.28319,5,20.0,CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,2
+neg,test,497,NEG-C003036,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,[M-H]-,416465,416467,631.38516,27,60.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,5
+neg,test,498,NEG-C003054,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,499172,499174,679.3699,9,60.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,4
+neg,test,499,NEG-C003055,CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,416773,416775,633.40081,3,20.0,CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,7
+neg,test,500,NEG-C003058,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,[M-H]-,500057,500059,897.48532,10,45.0,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,5
+neg,test,501,NEG-C003067,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,[M-H]-,421026,421028,809.43289,7,60.0,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,5
+neg,test,502,NEG-C003070,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1,[M-H]-,421019,421021,809.43289,14,45.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1,3
+neg,test,503,NEG-C003074,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,[M-H]-,425916,425918,1117.54363,12,20.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,4
+neg,test,504,NEG-C003080,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,423340,423342,925.48024,3,60.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,2
+neg,test,505,NEG-C003083,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,[M-H]-,426765,426767,1265.5808,8,60.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,5
+neg,test,506,NEG-C003087,CC1(C)CCc2[nH]c(=O)c(C(=O)NCc3ccc(N4CCCC4)nc3)cc2C1,[M-H]-,343267,343269,379.21395,11,60.0,CC1(C)CCc2c(cc(C(=O)NCc3cnc(N4CCCC4)cc3)c(=O)[nH]2)C1,4
+neg,test,507,NEG-C003106,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,[M-H]-,330963,330965,420.0717,3,20.0,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,0
+neg,test,508,NEG-C003119,CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O,[M-H]-,203864,203866,360.07113,14,20.0,CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cc(F)ccc2)C1=O,7
+neg,test,509,NEG-C003127,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,[M-H]-,506415,506417,338.09151,26,20.0,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,4
+neg,test,510,NEG-C003141,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,[M-H]-,525934,525936,413.08465,106,30.0,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,4
+neg,test,511,NEG-C003147,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,[M-H]-,135137,135139,333.09145,71,20.0,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,17
+neg,test,512,NEG-C003170,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,[M-H]-,513852,513854,300.12169,10,20.0,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,7
+neg,test,513,NEG-C003176,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,[M-H]-,498276,498278,533.31199,5,45.0,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,4
+neg,test,514,NEG-C003179,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1,[M-H]-,489667,489669,426.10168,4,20.0,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,3
+neg,test,515,NEG-C003182,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1,[M-H]-,462187,462189,319.08549,3,60.0,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,5
+neg,test,516,NEG-C003184,CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1,[M-H]-,64549,64551,332.08228,14,45.0,CC1(NC(=O)c2cc3c(cc2)-n2ncnc2NS3(=O)=O)CCC1,7
+neg,test,517,NEG-C003185,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1,[M-H]-,449882,449884,233.09317,13,20.0,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,7
+neg,test,518,NEG-C003186,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,[M-H]-,134555,134557,301.10162,6,20.0,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,4
+neg,test,519,NEG-C003187,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,[M-H]-,4513,4515,289.03222,34,20.0,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,7
+neg,test,520,NEG-C003189,CC1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,[M-H]-,38072,38074,346.04787,52,20.0,CC1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,4
+neg,test,521,NEG-C003205,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,[M-H]-,11041,11043,253.01762,10,15.0,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,10
+neg,test,522,NEG-C003219,CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1,[M-H]-,285175,285177,346.16733,14,20.0,CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1,4
+neg,test,523,NEG-C003224,CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,[M-H]-,301418,301420,333.20713,4,20.0,CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,4
+neg,test,524,NEG-C003235,CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1,[M-H]-,328624,328626,473.09007,80,20.0,CC1=C(C#N)[C@@H](c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1,4
+neg,test,525,NEG-C003239,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,[M-H]-,303464,303466,431.11366,9,30.0,CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,7
+neg,test,526,NEG-C003240,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1,[M-H]-,361509,361511,511.0658,7,60.0,CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2c(F)cc(Cl)cc2)N=C(c2cc(Cl)ncc2)N1,7
+neg,test,527,NEG-C003273,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,[M-H]-,527820,527822,307.09106,8,20.0,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,4
+neg,test,528,NEG-C003274,CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1,[M-H]-,177556,177558,356.13643,39,60.0,CC1=C(C(N)=O)C(c2cc3c(cc2)OCO3)n2nc(CCCO)nc2N1,4
+neg,test,529,NEG-C003279,CC1=C(CCCCC(=O)O)COC1=O,[M-H]-,503101,503103,197.08193,62,30.0,CC1=C(CCCCC(=O)O)COC1=O,4
+neg,test,530,NEG-C003281,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,[M-H]-,462837,462839,273.11323,71,20.0,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,4
+neg,test,531,NEG-C003283,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,[M-H]-,487045,487047,446.10139,14,30.0,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,3
+neg,test,532,NEG-C003294,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,[M-H]-,488758,488760,423.16606,150,20.0,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,7
+neg,test,533,NEG-C003313,CC1=CC(C)CN(S(=O)(=O)c2ccc(C(=O)O)c(C)c2)C1,[M-H]-,104914,104916,308.0962,4,20.0,CC1=CC(C)CN(S(=O)(=O)c2cc(C)c(C(=O)O)cc2)C1,7
+neg,test,534,NEG-C003315,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,[M-H]-,484922,484924,411.16606,149,20.0,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,4
+neg,test,535,NEG-C003319,CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1,[M-H]-,382714,382716,401.26973,5,60.0,CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1,4
+neg,test,536,NEG-C003323,CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23,[M-H]-,413606,413608,561.15549,64,20.0,CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23,7
+neg,test,537,NEG-C003328,CC1=NCCc2c1[nH]c1cc(O)ccc21,[M-H]-,505435,505437,199.08769,3,20.0,CC1=NCCc2c1[nH]c1cc(O)ccc21,4
+neg,test,538,NEG-C003331,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,[M-H]-,289558,289560,336.17175,3,30.0,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,0
+neg,test,539,NEG-C003334,CC1=NN(c2ccccc2)C(=O)C1,[M-H]-,502686,502688,173.07204,5,20.0,CC1=NN(c2ccccc2)C(=O)C1,9
+neg,test,540,NEG-C003335,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,[M-H]-,239149,239151,421.06846,6,20.0,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,7
+neg,test,541,NEG-C003341,CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1,[M-H]-,176756,176758,308.15168,4,30.0,CC1=NOC(CNc2nc(-c3cnccc3)nc3c2CCC3)C1,3
+neg,test,542,NEG-C003356,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,[M-H]-,358263,358265,495.1508,39,20.0,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,4
+neg,test,543,NEG-C003359,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,[M-H]-,540828,540830,349.20205,28,45.0,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,7
+neg,test,544,NEG-C003363,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2cccc(O)c2C3O)C1,[M-H]-,254585,254587,327.1238,150,20.0,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2c(c(O)ccc2)C3O)C1,4
+neg,test,545,NEG-C003364,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O,[M-H]-,534234,534236,359.11363,150,60.0,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,4
+neg,test,546,NEG-C003373,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O,[M-H]-,272659,272661,364.22418,54,20.0,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O,5
+neg,test,547,NEG-C003376,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O,[M-H]-,290659,290661,380.17281,6,20.0,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc3nccnc3cc1)C2=O,7
+neg,test,548,NEG-C003395,CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,[M-H]-,137763,137765,284.14045,22,45.0,CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,7
+neg,test,549,NEG-C003397,CC1CC2OCC3(O)CCC(O)C(C14CC(c1ccoc1)OC4=O)C23CO,[M-H]-,297474,297476,377.16058,8,30.0,CC1CC2OCC3(O)CCC(O)C(C14CC(c1cocc1)OC4=O)C23CO,4
+neg,test,550,NEG-C003402,CC1CCC(N2CC(C(=O)O)CC2=O)CC1,[M-H]-,32342,32344,224.12922,7,20.0,CC1CCC(N2CC(C(=O)O)CC2=O)CC1,4
+neg,test,551,NEG-C003409,CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1,[M-H]-,52160,52162,314.118,27,15.0,CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1,4
+neg,test,552,NEG-C003410,CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1,[M-H]-,136254,136256,289.10815,102,60.0,CC1CCC/C=C/C(=O)c2c(cc(O)cc2O)CC(=O)O1,7
+neg,test,553,NEG-C003417,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,[M-H]-,540910,540912,365.19696,139,20.0,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,4
+neg,test,554,NEG-C003430,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3,[M-H]-,548130,548132,383.23402,14,60.0,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,5
+neg,test,555,NEG-C003445,CC1CCCCC1CC(=O)N1CCCC(Cc2nn[nH]n2)C1,[M-H]-,154623,154625,304.21428,6,20.0,CC1CCCCC1CC(=O)N1CCCC(Cc2n[nH]nn2)C1,4
+neg,test,556,NEG-C003447,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,[M-H]-,192748,192750,335.14349,3,45.0,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,0
+neg,test,557,NEG-C003448,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,[M-H]-,470588,470590,344.15506,11,20.0,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,7
+neg,test,558,NEG-C003450,CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1,[M-H]-,149981,149983,277.14453,7,20.0,CC1CCCCCCCc2c(C(=O)O1)c(O)cc(O)c2,4
+neg,test,559,NEG-C003460,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,[M-H]-,297710,297712,437.16643,4,15.0,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,4
+neg,test,560,NEG-C003465,CC1CCCN(c2cc(C(=O)O)ccn2)C1,[M-H]-,29137,29139,219.1139,5,30.0,CC1CCCN(c2nccc(C(=O)O)c2)C1,3
+neg,test,561,NEG-C003475,CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1,[M-H]-,175411,175413,312.13537,28,45.0,CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1,7
+neg,test,562,NEG-C003479,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,[M-H]-,30298,30300,250.11972,9,60.0,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,4
+neg,test,563,NEG-C003481,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,[M-H]-,217125,217127,327.11727,11,60.0,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,7
+neg,test,564,NEG-C003482,CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1,[M-H]-,369466,369468,402.22994,5,20.0,CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1,3
+neg,test,565,NEG-C003484,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,[M-H]-,480844,480846,405.1602,3,20.0,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,3
+neg,test,566,NEG-C003496,CC1CC[C@]2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,[M-H]-,423822,423824,955.4908,5,60.0,CC1CC[C@]2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,4
+neg,test,567,NEG-C003511,CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1,[M-H]-,107779,107781,359.08378,5,20.0,CC1CN(C(=O)C(C)NS(=O)(=O)c2cc(Cl)ccc2)CC(C)O1,4
+neg,test,568,NEG-C003529,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC(C)O1,[M-H]-,251259,251261,441.04481,24,60.0,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC(C)O1,4
+neg,test,569,NEG-C003533,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O,[M-H]-,449473,449475,273.08564,52,20.0,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,4
+neg,test,570,NEG-C003539,CC1Cc2cc(C(=O)O)ccc2N1S(C)(=O)=O,[M-H]-,15210,15212,254.04925,16,20.0,CC1Cc2c(ccc(C(=O)O)c2)N1S(C)(=O)=O,7
+neg,test,571,NEG-C003541,CC1Cc2cc(O)c(O)cc2C(c2ccc(O)c(O)c2)C1C,[M-H]-,219855,219857,299.12888,4,20.0,CC1Cc2cc(O)c(O)cc2C(c2cc(O)c(O)cc2)C1C,4
+neg,test,572,NEG-C003542,CC1Cc2cc(S(=O)(=O)NC3CC(Cn4cccn4)C3)ccc2O1,[M-H]-,183598,183600,346.12309,7,20.0,CC1Cc2c(ccc(S(=O)(=O)NC3CC(Cn4cccn4)C3)c2)O1,7
+neg,test,573,NEG-C003546,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3ccc4[nH]ncc4c3)C2)CC1,[M-H]-,399614,399616,470.25615,5,20.0,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3cc4c(cc3)[nH]nc4)C2)CC1,4
+neg,test,574,NEG-C003561,CC1OC(CC(=O)O)CC23OC12C(=O)c1c(O)cccc1C3=O,[M-H]-,122260,122262,317.06668,113,20.0,CC1OC(CC(=O)O)CC23OC12C(=O)c1c(cccc1O)C3=O,4
+neg,test,575,NEG-C003576,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,[M-H]-,557028,557030,1145.50216,9,20.0,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,5
+neg,test,576,NEG-C003597,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,[M-H]-,484625,484627,420.15987,79,20.0,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,3
+neg,test,577,NEG-C003598,CC1Oc2ccc(S(=O)(=O)N3CCOc4ccccc43)cc2NC1=O,[M-H]-,164881,164883,359.07072,32,20.0,CC1Oc2c(cc(S(=O)(=O)N3CCOc4ccccc43)cc2)NC1=O,7
+neg,test,578,NEG-C003602,CC1Oc2ccccc2OC1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,[M-H]-,214087,214089,388.09727,17,20.0,CC1Oc2ccccc2OC1C(=O)Nc1cc2c(cc1)N(C)S(=O)(=O)N2C,7
+neg,test,579,NEG-C003605,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,[M-H]-,503452,503454,309.96552,6,20.0,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,8
+neg,test,580,NEG-C003606,CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O,[M-H]-,303658,303660,359.08597,70,20.0,CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O,7
+neg,test,581,NEG-C003607,CC1Sc2ccc(C(=O)O)cc2NC1=O,[M-H]-,9885,9887,222.02304,77,20.0,CC1Sc2c(cc(C(=O)O)cc2)NC1=O,7
+neg,test,582,NEG-C003608,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3,[M-H]-,549100,549102,438.18346,21,45.0,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,4
+neg,test,583,NEG-C003609,CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1ccn(Cc2ccncc2)n1,[M-H]-,322378,322380,405.21568,14,30.0,CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1nn(Cc2ccncc2)cc1,4
+neg,test,584,NEG-C003612,CCC(=O)N1CCC(C(=O)O)C1,[M-H]-,501696,501698,170.08227,15,20.0,CCC(=O)N1CCC(C(=O)O)C1,7
+neg,test,585,NEG-C003620,CCC(=O)N1CCCCC1C(=O)O,[M-H]-,442906,442908,184.09792,6,20.0,CCC(=O)N1CCCCC1C(=O)O,3
+neg,test,586,NEG-C003625,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,[M-H]-,319597,319599,449.19183,10,20.0,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1,4
+neg,test,587,NEG-C003626,CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1,[M-H]-,251862,251864,340.14668,11,20.0,CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1,7
+neg,test,588,NEG-C003628,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,[M-H]-,207213,207215,338.09687,8,60.0,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,4
+neg,test,589,NEG-C003633,CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1,[M-H]-,442927,442929,184.09792,6,30.0,CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1,7
+neg,test,590,NEG-C003638,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,[M-H]-,524077,524079,328.11252,11,20.0,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,4
+neg,test,591,NEG-C003640,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,[M-H]-,517425,517427,314.09687,30,45.0,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,7
+neg,test,592,NEG-C003649,CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2,[M-H]-,387933,387935,448.22418,5,45.0,CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2,3
+neg,test,593,NEG-C003657,CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12,[M-H]-,225435,225437,325.167,8,45.0,CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12,3
+neg,test,594,NEG-C003669,CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1,[M-H]-,291321,291323,340.15543,4,60.0,CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1,4
+neg,test,595,NEG-C003702,CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1,[M-H]-,34175,34177,338.12137,15,20.0,CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1,7
+neg,test,596,NEG-C003703,CCC(C)(C)N=C(N)NC#N,[M-H]-,431969,431971,153.11457,10,20.0,CCC(C)(C)N=C(N)NC#N,7
+neg,test,597,NEG-C003704,CCC(C)(C)N=C(NC#N)Nc1cccnc1,[M-H]-,506139,506141,230.14112,12,20.0,CCC(C)(C)N=C(NC#N)Nc1cnccc1,4
+neg,test,598,NEG-C003707,CCC(C)(O)C1(C(=O)O)COC(=O)C1,[M-H]-,442677,442679,201.07685,31,20.0,CCC(C)(O)C1(C(=O)O)COC(=O)C1,7
+neg,test,599,NEG-C003715,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,[M-H]-,550731,550733,474.16889,22,20.0,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,4
+neg,test,600,NEG-C003717,CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O,[M-H]-,404724,404726,533.37084,7,20.0,CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O,4
+neg,test,601,NEG-C003720,CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,[M-H]-,361104,361106,407.24391,10,20.0,CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,7
+neg,test,602,NEG-C003726,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,[M-H]-,548386,548388,493.26544,15,60.0,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,7
+neg,test,603,NEG-C003727,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,[M-H]-,525810,525812,342.15716,10,30.0,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,12
+neg,test,604,NEG-C003731,CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1,[M-H]-,259642,259644,321.17208,7,15.0,CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1,7
+neg,test,605,NEG-C003733,CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1,[M-H]-,313936,313938,393.15683,24,60.0,CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1,7
+neg,test,606,NEG-C003742,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,[M-H]-,425093,425095,1063.55687,8,20.0,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,7
+neg,test,607,NEG-C003750,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,[M-H]-,452343,452345,309.10269,3,20.0,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,0
+neg,test,608,NEG-C003754,CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1,[M-H]-,51623,51625,311.11834,76,20.0,CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1,7
+neg,test,609,NEG-C003764,CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1,[M-H]-,182334,182336,320.15799,11,45.0,CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1,7
+neg,test,610,NEG-C003766,CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1,[M-H]-,168383,168385,310.10196,15,45.0,CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1,7
+neg,test,611,NEG-C003780,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,[M-H]-,494396,494398,476.24339,3,60.0,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,4
+neg,test,612,NEG-C003789,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,[M-H]-,463736,463738,318.14593,13,30.0,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,7
+neg,test,613,NEG-C003792,CCC(CC)C1CC(NC(=O)c2ccc(C#N)c(Cl)c2)CCO1,[M-H]-,226729,226731,333.13753,7,20.0,CCC(CC)C1CC(NC(=O)c2cc(Cl)c(C#N)cc2)CCO1,5
+neg,test,614,NEG-C003806,CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1,[M-H]-,218352,218354,307.15643,5,20.0,CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1,3
+neg,test,615,NEG-C003812,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,[M-H]-,12907,12909,569.79295,3,20.0,CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O,0
+neg,test,616,NEG-C003813,CCC(N)(C(=O)O)c1cccc(Cl)c1,[M-H]-,2382,2384,212.04838,3,20.0,CCC(N)(C(=O)O)c1cc(Cl)ccc1,1
+neg,test,617,NEG-C003819,CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O,[M-H]-,381535,381537,514.23072,59,60.0,CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O,7
+neg,test,618,NEG-C003829,CCC(NC(=O)c1cc2cc(OC)ccc2n1C)C(=O)NCCc1c[nH]c2ccccc12,[M-H]-,378911,378913,431.20887,4,20.0,CCC(NC(=O)c1cc2c(ccc(OC)c2)n1C)C(=O)NCCc1c[nH]c2ccccc12,4
+neg,test,619,NEG-C003837,CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1,[M-H]-,264746,264748,323.18774,10,30.0,CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1,9
+neg,test,620,NEG-C003840,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,[M-H]-,555980,555982,767.45872,18,30.0,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,7
+neg,test,621,NEG-C003841,CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1,[M-H]-,347297,347299,413.25448,25,20.0,CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1,4
+neg,test,622,NEG-C003845,CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1,[M-H]-,207849,207851,354.07403,18,20.0,CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1,7
+neg,test,623,NEG-C003856,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,[M-H]-,140672,140674,272.12922,14,60.0,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,4
+neg,test,624,NEG-C003860,CCC1(C(=O)O)CCN(S(=O)(=O)c2cncc(F)c2)CC1,[M-H]-,46796,46798,315.08203,7,20.0,CCC1(C(=O)O)CCN(S(=O)(=O)c2cncc(F)c2)CC1,7
+neg,test,625,NEG-C003868,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O,[M-H]-,480597,480599,360.17289,52,60.0,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,7
+neg,test,626,NEG-C003889,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,[M-H]-,98966,98968,430.00917,4,20.0,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,7
+neg,test,627,NEG-C003895,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,[M-H]-,50097,50099,264.13537,6,20.0,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,7
+neg,test,628,NEG-C003898,CCC1CCC(O)(C(=O)O)CC1,[M-H]-,443215,443217,171.10267,4,60.0,CCC1CCC(O)(C(=O)O)CC1,7
+neg,test,629,NEG-C003900,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,[M-H]-,150472,150474,320.14382,64,20.0,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,10
+neg,test,630,NEG-C003901,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,[M-H]-,395327,395329,477.25073,48,20.0,CCC1CCCCN1CCCNC(=O)c1cc2c(cc1)c(=O)n(Cc1ccc(OC)cc1)c(=O)[nH]2,3
+neg,test,631,NEG-C003904,CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1,[M-H]-,52076,52078,330.09516,26,30.0,CCC1CCc2c(C1)sc(NC(=O)CN(C)S(C)(=O)=O)n2,7
+neg,test,632,NEG-C003915,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,[M-H]-,154120,154122,325.15914,22,30.0,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,7
+neg,test,633,NEG-C003919,CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,[M-H]-,285195,285197,346.16733,3,20.0,CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,1
+neg,test,634,NEG-C003925,CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1,[M-H]-,187645,187647,313.167,8,60.0,CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1,4
+neg,test,635,NEG-C003932,CCCC(=O)NCC(c1ccc(OCC)c(OC)c1)c1c[nH]c2ccccc12,[M-H]-,357661,357663,379.20272,3,20.0,CCCC(=O)NCC(c1cc(OC)c(OCC)cc1)c1c[nH]c2ccccc12,7
+neg,test,636,NEG-C003937,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1,[M-H]-,125577,125579,316.08583,11,20.0,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1,3
+neg,test,637,NEG-C003939,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,[M-H]-,522761,522763,339.09212,38,20.0,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,7
+neg,test,638,NEG-C003959,CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1,[M-H]-,359984,359986,448.20756,5,30.0,CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1,4
+neg,test,639,NEG-C003960,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,[M-H]-,271091,271093,299.21289,9,20.0,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,3
+neg,test,640,NEG-C003966,CCCC(N)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1,[M-H]-,49286,49288,293.10777,17,60.0,CCCC(N)C(=O)N(C)Cc1nc(=O)c2c(ccs2)[nH]1,4
+neg,test,641,NEG-C003968,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1,[M-H]-,549552,549554,446.231,19,30.0,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,4
+neg,test,642,NEG-C003970,CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,[M-H]-,66571,66573,259.10882,25,20.0,CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,7
+neg,test,643,NEG-C003972,CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(OC)cc1O)C(O)C2,[M-H]-,341716,341718,401.16058,27,20.0,CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(O)cc(OC)cc1C)C(O)C2,4
+neg,test,644,NEG-C003974,CCCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1,[M-H]-,173775,173777,409.0227,5,60.0,CCCC1CCc2c(C1)sc(NC(=O)c1ccc(Br)o1)c2C(N)=O,4
+neg,test,645,NEG-C003988,CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,[M-H]-,62838,62840,342.02401,8,45.0,CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,4
+neg,test,646,NEG-C003999,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,[M-H]-,149966,149968,277.14453,9,60.0,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,4
+neg,test,647,NEG-C004004,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,[M-H]-,525911,525913,333.1456,28,60.0,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,4
+neg,test,648,NEG-C004007,CCCCC(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O,[M-H]-,106225,106227,339.10202,24,20.0,CCCCC(NS(=O)(=O)c1cc2c(cc1)NC(=O)CC2)C(=O)O,12
+neg,test,649,NEG-C004013,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M-H]-,379102,379104,427.22518,13,20.0,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,12
+neg,test,650,NEG-C004023,CCCCCC(=O)N1CCS(=O)(=O)CC1C(=O)O,[M-H]-,18958,18960,276.09112,14,15.0,CCCCCC(=O)N1CCS(=O)(=O)CC1C(=O)O,4
+neg,test,651,NEG-C004024,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,[M-H]-,397045,397047,503.32389,14,20.0,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,5
+neg,test,652,NEG-C004033,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O,[M-H]-,546590,546592,345.24352,13,20.0,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,5
+neg,test,653,NEG-C004034,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,[M-H]-,112509,112511,324.13874,21,20.0,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,12
+neg,test,654,NEG-C004037,CCCCCCC(C(=O)O)C(O)CC(=O)O,[M-H]-,19215,19217,231.1238,38,20.0,CCCCCCC(C(=O)O)C(O)CC(=O)O,4
+neg,test,655,NEG-C004040,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O,[M-H]-,347340,347342,430.28103,27,20.0,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O,7
+neg,test,656,NEG-C004043,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,[M-H]-,511766,511768,270.17108,41,60.0,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,4
+neg,test,657,NEG-C004044,CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12,[M-H]-,361297,361299,411.27521,17,20.0,CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12,4
+neg,test,658,NEG-C004048,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,[M-H]-,397219,397221,506.32356,9,20.0,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,4
+neg,test,659,NEG-C004056,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,[M-H]-,501043,501045,1618.70309,5,20.0,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1
+neg,test,660,NEG-C004058,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,[M-H]-,460493,460495,287.1864,22,30.0,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,4
+neg,test,661,NEG-C004068,CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,[M-H]-,238486,238488,349.2418,3,20.0,CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,5
+neg,test,662,NEG-C004070,CCCCCCCCCCCCCCCc1cccc(O)c1O,[M-H]-,327558,327560,319.26425,12,20.0,CCCCCCCCCCCCCCCc1c(O)c(O)ccc1,4
+neg,test,663,NEG-C004077,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O,[M-H]-,197791,197793,345.19188,13,20.0,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O,4
+neg,test,664,NEG-C004086,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,[M-H]-,520411,520413,258.14995,43,20.0,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,5
+neg,test,665,NEG-C004087,CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O,[M-H]-,271735,271737,303.19657,59,45.0,CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O,7
+neg,test,666,NEG-C004089,CCCCCCCc1cc(=O)c2ccccc2n1O,[M-H]-,520337,520339,258.14995,12,30.0,CCCCCCCc1cc(=O)c2ccccc2n1O,4
+neg,test,667,NEG-C004099,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,[M-H]-,238387,238389,297.24352,5,20.0,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,3
+neg,test,668,NEG-C004100,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,[M-H]-,496148,496150,519.18719,81,20.0,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,4
+neg,test,669,NEG-C004103,CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,[M-H]-,229904,229906,316.15543,45,20.0,CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,4
+neg,test,670,NEG-C004110,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,[M-H]-,109976,109978,358.14199,70,20.0,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,12
+neg,test,671,NEG-C004112,CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1,[M-H]-,143711,143713,315.14626,20,60.0,CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1,4
+neg,test,672,NEG-C004120,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,[M-H]-,541135,541137,353.23335,23,60.0,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,7
+neg,test,673,NEG-C004123,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,[M-H]-,327583,327585,367.249,105,20.0,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,22
+neg,test,674,NEG-C004125,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,[M-H]-,525241,525243,335.09904,6,60.0,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,4
+neg,test,675,NEG-C004127,CCCCCc1cc(O)cc(O)c1C(=O)O,[M-H]-,450538,450540,223.09758,35,30.0,CCCCCc1cc(O)cc(O)c1C(=O)O,7
+neg,test,676,NEG-C004129,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,[M-H]-,387706,387708,469.18679,26,30.0,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,7
+neg,test,677,NEG-C004132,CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21,[M-H]-,3113,3115,255.06543,34,45.0,CCCCCn1c(=O)[nH]c(=O)c2c1nc(Cl)[nH]2,7
+neg,test,678,NEG-C004142,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,[M-H]-,538490,538492,383.1071,10,30.0,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,7
+neg,test,679,NEG-C004145,CCCCN1C(=O)NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C1=O,[M-H]-,89145,89147,376.06813,36,60.0,CCCCN1C(=O)NC(NC(=O)c2cc(Cl)ccc2)(C(F)(F)F)C1=O,7
+neg,test,680,NEG-C004146,CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,[M-H]-,399561,399563,442.25,9,30.0,CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,4
+neg,test,681,NEG-C004149,CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23,[M-H]-,106558,106560,351.09549,12,20.0,CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23,4
+neg,test,682,NEG-C004153,CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C,[M-H]-,262823,262825,336.18298,6,60.0,CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C,5
+neg,test,683,NEG-C004157,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,[M-H]-,51310,51312,331.09693,70,20.0,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,15
+neg,test,684,NEG-C004163,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,[M-H]-,18400,18402,302.08478,22,20.0,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,7
+neg,test,685,NEG-C004171,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,[M-H]-,381556,381558,462.2623,9,60.0,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,7
+neg,test,686,NEG-C004174,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,[M-H]-,452166,452168,338.09285,16,45.0,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,12
+neg,test,687,NEG-C004175,CCCCOC(=O)c1ccc(N2C(=O)C3CCC(C)CC3C2=O)cc1,[M-H]-,296070,296072,342.17108,3,20.0,CCCCOC(=O)c1ccc(N2C(=O)C3CCC(C)CC3C2=O)cc1,3
+neg,test,688,NEG-C004177,CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1,[M-H]-,265768,265770,387.16739,117,20.0,CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1,4
+neg,test,689,NEG-C004188,CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,[M-H]-,180196,180198,331.11219,4,20.0,CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,4
+neg,test,690,NEG-C004198,CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1,[M-H]-,142856,142858,303.13503,22,20.0,CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1,4
+neg,test,691,NEG-C004202,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,[M-H]-,237291,237293,318.2187,4,20.0,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,2
+neg,test,692,NEG-C004214,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,[M-H]-,491138,491140,409.23575,11,45.0,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,4
+neg,test,693,NEG-C004215,CCCCP(=O)(O)CCCN,[M-H]-,432210,432212,178.10024,3,60.0,CCCCP(=O)(O)CCCN,2
+neg,test,694,NEG-C004216,CCCCS(=N)(=O)CCC(N)C(=O)O,[M-H]-,436525,436527,221.09654,23,15.0,CCCCS(=N)(=O)CCC(N)C(=O)O,7
+neg,test,695,NEG-C004219,CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O,[M-H]-,19396,19398,311.11047,37,60.0,CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O,7
+neg,test,696,NEG-C004226,CCCCSc1nc(=O)c(I)c(C)[nH]1,[M-H]-,559156,559158,322.97206,14,20.0,CCCCSc1nc(=O)c(I)c(C)[nH]1,16
+neg,test,697,NEG-C004229,CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O,[M-H]-,414758,414760,704.38628,26,20.0,CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O,4
+neg,test,698,NEG-C004261,CCCCc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1,[M-H]-,108436,108438,306.12817,19,20.0,CCCCc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1,3
+neg,test,699,NEG-C004266,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1,[M-H]-,486675,486677,455.10625,5,30.0,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,7
+neg,test,700,NEG-C004277,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,[M-H]-,294313,294315,343.15827,12,20.0,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,4
+neg,test,701,NEG-C004283,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,[M-H]-,113002,113004,320.17281,4,30.0,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,3
+neg,test,702,NEG-C004285,CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC(=O)N(C)C1=O,[M-H]-,44903,44905,296.08074,12,60.0,CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC(=O)N(C)C1=O,4
+neg,test,703,NEG-C004291,CCCN(CC(=O)O)C(=O)c1cnc2n1CCOC2,[M-H]-,30499,30501,266.11463,24,60.0,CCCN(CC(=O)O)C(=O)c1cnc2COCCn12,4
+neg,test,704,NEG-C004295,CCCN(CC(C)(C)O)C(=O)Nc1ccn2cc(C)nc2c1,[M-H]-,152711,152713,303.18265,23,20.0,CCCN(CC(C)(C)O)C(=O)Nc1cc2nc(C)cn2cc1,7
+neg,test,705,NEG-C004300,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,[M-H]-,480406,480408,324.17175,11,20.0,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,6
+neg,test,706,NEG-C004302,CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,[M-H]-,354617,354619,407.18888,4,20.0,CCCN(CCC)C(=O)c1c(NC(=O)c2cc(F)ccc2)n(-c2ccccc2)nc1,4
+neg,test,707,NEG-C004303,CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC,[M-H]-,324378,324380,447.17077,28,20.0,CCCN(CCC)S(=O)(=O)c1c(OC)ccc(-c2c3NC(=O)CCC(=O)n3nc2C)c1,7
+neg,test,708,NEG-C004305,CCCN(Cc1c(F)cccc1Cl)C(=O)c1cc(C(=O)O)[nH]n1,[M-H]-,89193,89195,338.07132,8,60.0,CCCN(Cc1c(F)cccc1Cl)C(=O)c1n[nH]c(C(=O)O)c1,7
+neg,test,709,NEG-C004312,CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21,[M-H]-,362544,362546,443.13609,12,20.0,CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21,3
+neg,test,710,NEG-C004313,CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1,[M-H]-,396186,396188,494.27728,21,60.0,CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1,4
+neg,test,711,NEG-C004322,CCCN1CCc2[nH]c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(=O)c2C1,[M-H]-,315114,315116,429.11575,5,60.0,CCCN1CCc2c(C1)c(=O)nc(SCc1c(C)oc(-c3cc(Cl)ccc3)n1)[nH]2,5
+neg,test,712,NEG-C004323,CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1,[M-H]-,216409,216411,381.10899,22,20.0,CCCN1Cc2c(C1)c(NS(=O)(=O)c1ccccc1OC(F)F)ccc2,4
+neg,test,713,NEG-C004346,CCCNc1nc(SCCC)nc2c1cnn2CCN,[M-H]-,53247,53249,293.15539,5,20.0,CCCNc1nc(SCCC)nc2c1cnn2CCN,3
+neg,test,714,NEG-C004359,CCCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1,[M-H]-,125656,125658,348.0579,4,20.0,CCCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1,1
+neg,test,715,NEG-C004378,CCCOc1ccccc1-c1nc2[nH][nH]nc-2c(=O)n1,[M-H]-,40645,40647,270.09965,4,20.0,CCCOc1ccccc1-c1nc(=O)c2n[nH][nH]c-2n1,3
+neg,test,716,NEG-C004379,CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,[M-H]-,147547,147549,306.1347,42,60.0,CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,7
+neg,test,717,NEG-C004381,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,[M-H]-,123697,123699,345.0827,11,45.0,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,4
+neg,test,718,NEG-C004385,CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1,[M-H]-,52128,52130,314.118,57,20.0,CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1,7
+neg,test,719,NEG-C004388,CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,[M-H]-,291653,291655,420.11541,4,30.0,CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,4
+neg,test,720,NEG-C004389,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21,[M-H]-,323196,323198,416.16495,8,60.0,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21,7
+neg,test,721,NEG-C004392,CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21,[M-H]-,261288,261290,441.0715,10,20.0,CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21,7
+neg,test,722,NEG-C004399,CCCS(=O)(=O)NCC1CC(=O)N(Cc2ccccc2)C1,[M-H]-,110406,110408,309.12784,26,20.0,CCCS(=O)(=O)NCC1CC(=O)N(Cc2ccccc2)C1,4
+neg,test,723,NEG-C004400,CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1,[M-H]-,31834,31836,309.11392,68,20.0,CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1,7
+neg,test,724,NEG-C004406,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1,[M-H]-,547667,547669,488.13194,14,30.0,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,4
+neg,test,725,NEG-C004409,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1,[M-H]-,534848,534850,437.06689,53,20.0,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,7
+neg,test,726,NEG-C004419,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,[M-H]-,540064,540066,495.05295,26,60.0,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,7
+neg,test,727,NEG-C004431,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,[M-H]-,366237,366239,483.12631,41,20.0,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,4
+neg,test,728,NEG-C004441,CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,[M-H]-,244629,244631,382.05605,11,20.0,CCC[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,4
+neg,test,729,NEG-C004445,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,[M-H]-,386150,386152,502.19592,11,45.0,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,7
+neg,test,730,NEG-C004460,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,[M-H]-,472533,472535,414.05711,19,20.0,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,4
+neg,test,731,NEG-C004479,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,[M-H]-,549046,549048,422.16091,9,60.0,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,5
+neg,test,732,NEG-C004481,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,[M-H]-,183871,183873,378.09516,46,20.0,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,4
+neg,test,733,NEG-C004491,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C,[M-H]-,406701,406703,541.3045,12,20.0,CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3nc(-c3cnc(N4CCN(C)CC4)cc3)c2)c(=O)[nH]c(C)c1,7
+neg,test,734,NEG-C004510,CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1,[M-H]-,139015,139017,364.07951,7,60.0,CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1,7
+neg,test,735,NEG-C004528,CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1,[M-H]-,188227,188229,345.13907,9,15.0,CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1,4
+neg,test,736,NEG-C004530,CCCc1nnsc1C(=O)NCC(OC)c1ccccc1Cl,[M-H]-,98355,98357,338.07355,20,20.0,CCCc1nnsc1C(=O)NCC(OC)c1ccccc1Cl,4
+neg,test,737,NEG-C004535,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1,[M-H]-,462514,462516,384.11114,14,60.0,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,4
+neg,test,738,NEG-C004537,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,[M-H]-,78899,78901,292.16014,3,15.0,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,4
+neg,test,739,NEG-C004539,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O,[M-H]-,550975,550977,485.19428,39,20.0,CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O,4
+neg,test,740,NEG-C004541,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O,[M-H]-,491252,491254,415.23508,3,20.0,CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O,5
+neg,test,741,NEG-C004552,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,[M-H]-,318013,318015,415.13332,6,60.0,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,7
+neg,test,742,NEG-C004563,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,[M-H]-,44912,44914,308.09198,17,20.0,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,7
+neg,test,743,NEG-C004569,CCN(C(=O)CO)[C@H]1CN(C(=Nc2cccc(OC(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1,[M-H]-,331026,331028,523.08692,5,20.0,CCN(C(=O)CO)[C@H]1CN(C(=Nc2cc(OC(F)F)ccc2)NC#N)N=C1c1cc(Cl)c(Cl)cc1,5
+neg,test,744,NEG-C004571,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,[M-H]-,242811,242813,355.08549,28,20.0,CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1,9
+neg,test,745,NEG-C004573,CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12,[M-H]-,398809,398811,473.2082,16,20.0,CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12,4
+neg,test,746,NEG-C004575,CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1,[M-H]-,349204,349206,387.13503,32,20.0,CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1,7
+neg,test,747,NEG-C004577,CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1,[M-H]-,308856,308858,347.12236,10,20.0,CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1,4
+neg,test,748,NEG-C004581,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,[M-H]-,558271,558273,248.00567,73,20.0,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,9
+neg,test,749,NEG-C004582,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,[M-H]-,52142,52144,314.118,15,20.0,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,7
+neg,test,750,NEG-C004584,CCN(CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1,[M-H]-,170921,170923,314.13103,33,45.0,CCN(CC(=O)Nc1cc(C(N)=O)c(F)cc1)c1ccccc1,4
+neg,test,751,NEG-C004598,CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,[M-H]-,290551,290553,364.1779,23,45.0,CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,4
+neg,test,752,NEG-C004602,CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1,[M-H]-,321448,321450,434.15553,29,20.0,CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(N3CCOCC3)cc(F)c2)cc1,3
+neg,test,753,NEG-C004603,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,[M-H]-,520037,520039,318.12817,9,20.0,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,4
+neg,test,754,NEG-C004607,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1,[M-H]-,408560,408562,647.06627,29,20.0,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3c(ccc(Br)c3)[nH]c2=O)CC1c1ccc(Br)cc1,4
+neg,test,755,NEG-C004619,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,[M-H]-,414168,414170,580.34055,44,20.0,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,4
+neg,test,756,NEG-C004642,CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1,[M-H]-,442713,442715,260.07105,20,30.0,CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1,4
+neg,test,757,NEG-C004645,CCN(CCCS(=O)(=O)O)c1cccc(OC)c1,[M-H]-,32440,32442,272.0962,23,45.0,CCN(CCCS(=O)(=O)O)c1cc(OC)ccc1,4
+neg,test,758,NEG-C004650,CCN(CCO)c1cc(C(C)(C)C)nc(C(=O)O)n1,[M-H]-,52014,52016,266.15102,11,30.0,CCN(CCO)c1nc(C(=O)O)nc(C(C)(C)C)c1,5
+neg,test,759,NEG-C004659,CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2sccc2C1,[M-H]-,359014,359016,470.18675,7,20.0,CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2c(ccs2)C1,4
+neg,test,760,NEG-C004664,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC,[M-H]-,450095,450097,313.03222,26,60.0,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,7
+neg,test,761,NEG-C004673,CCN1C(=O)CCC1CC(=O)O,[M-H]-,501665,501667,170.08227,8,20.0,CCN1C(=O)CCC1CC(=O)O,3
+neg,test,762,NEG-C004674,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,[M-H]-,30402,30404,250.11972,29,20.0,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,7
+neg,test,763,NEG-C004676,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,[M-H]-,317481,317483,335.1765,16,45.0,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,7
+neg,test,764,NEG-C004683,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,[M-H]-,352363,352365,420.13874,13,20.0,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,4
+neg,test,765,NEG-C004687,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,[M-H]-,16382,16384,236.10407,27,20.0,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,7
+neg,test,766,NEG-C004712,CCN1CC(C(=O)O)CC1=O,[M-H]-,431454,431456,156.06662,13,20.0,CCN1CC(C(=O)O)CC1=O,3
+neg,test,767,NEG-C004727,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1,[M-H]-,266457,266459,451.08088,3,20.0,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cnccc2)CC1,1
+neg,test,768,NEG-C004731,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,[M-H]-,102243,102245,315.13259,7,20.0,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,7
+neg,test,769,NEG-C004734,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,[M-H]-,402460,402462,536.22788,4,20.0,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc[nH]c5ncc4)c(C)cc3)cc2)CC1,4
+neg,test,770,NEG-C004739,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,[M-H]-,528658,528660,377.12308,24,60.0,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,5
+neg,test,771,NEG-C004740,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1,[M-H]-,368264,368266,448.18127,67,20.0,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2c(C)ccc(C)c2)CC1,7
+neg,test,772,NEG-C004758,CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,[M-H]-,217008,217010,295.1452,18,20.0,CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,7
+neg,test,773,NEG-C004764,CCNC(=O)CCCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,[M-H]-,299193,299195,355.21395,3,20.0,CCNC(=O)CCCC(=O)N1CCCC(c2nc3c(cc(C)cc3)[nH]2)C1,5
+neg,test,774,NEG-C004767,CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1,[M-H]-,77088,77090,374.08499,11,15.0,CCNC(=O)CN1CCN(S(=O)(=O)c2c(C)sc(C(=O)O)c2)CC1,7
+neg,test,775,NEG-C004775,CCNC(=O)N1CCN(C(=O)c2cncc(O)c2)CC1,[M-H]-,49377,49379,277.13061,100,30.0,CCNC(=O)N1CCN(C(=O)c2cc(O)cnc2)CC1,4
+neg,test,776,NEG-C004779,CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1,[M-H]-,402839,402841,579.17414,5,20.0,CCNC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(-c4ccccc4)nc(OC)c3C=O)cc2)cc(CC(C)C)s1,15
+neg,test,777,NEG-C004784,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,[M-H]-,359100,359102,498.21066,16,20.0,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,4
+neg,test,778,NEG-C004788,CCNC(=O)c1ccc(C)c(NC(=O)c2cccc(F)c2F)c1,[M-H]-,163754,163756,317.11071,70,20.0,CCNC(=O)c1cc(NC(=O)c2c(F)c(F)ccc2)c(C)cc1,7
+neg,test,779,NEG-C004793,CCNC(=O)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)cs1,[M-H]-,58775,58777,340.03283,5,20.0,CCNC(=O)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)cs1,7
+neg,test,780,NEG-C004816,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,[M-H]-,33033,33035,382.05706,15,45.0,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2,12
+neg,test,781,NEG-C004824,CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F,[M-H]-,255170,255172,442.15078,17,20.0,CCNc1nc(Nc2c(OC)cc(C(=O)N3CCOCC3)c(F)c2)ncc1C(F)(F)F,5
+neg,test,782,NEG-C004826,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,[M-H]-,344746,344748,490.19434,6,15.0,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,6
+neg,test,783,NEG-C004844,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1,[M-H]-,209959,209961,325.10162,4,15.0,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1,3
+neg,test,784,NEG-C004862,CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C,[M-H]-,261625,261627,437.13004,145,20.0,CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C,7
+neg,test,785,NEG-C004880,CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1,[M-H]-,313838,313840,409.13399,26,60.0,CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1,4
+neg,test,786,NEG-C004886,CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O,[M-H]-,135815,135817,313.13061,23,45.0,CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O,7
+neg,test,787,NEG-C004915,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,[M-H]-,70913,70915,310.09639,5,45.0,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,7
+neg,test,788,NEG-C004920,CCOC(=O)N1CSCC1C(=O)O,[M-H]-,431703,431705,204.0336,21,20.0,CCOC(=O)N1CSCC1C(=O)O,4
+neg,test,789,NEG-C004925,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,[M-H]-,455340,455342,326.118,27,20.0,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,7
+neg,test,790,NEG-C004936,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,[M-H]-,299027,299029,375.19255,9,20.0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,12
+neg,test,791,NEG-C004945,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,[M-H]-,472768,472770,341.1143,13,20.0,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,4
+neg,test,792,NEG-C004968,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,[M-H]-,543503,543505,400.18779,102,20.0,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,7
+neg,test,793,NEG-C004971,CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C,[M-H]-,358835,358837,410.20853,35,45.0,CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C,4
+neg,test,794,NEG-C004973,CCOC(=O)c1c(C)nc2sc3c(=O)nn[nH]c3c2c1-c1ccc(Cl)cc1,[M-H]-,198879,198881,399.03241,34,20.0,CCOC(=O)c1c(C)nc2sc3c([nH]nnc3=O)c2c1-c1ccc(Cl)cc1,7
+neg,test,795,NEG-C004974,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,[M-H]-,490360,490362,427.13332,14,45.0,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,3
+neg,test,796,NEG-C004979,CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C,[M-H]-,180219,180221,331.11219,11,15.0,CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C,4
+neg,test,797,NEG-C004987,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,[M-H]-,485334,485336,512.03003,11,20.0,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,7
+neg,test,798,NEG-C004999,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,[M-H]-,547386,547388,469.15512,7,45.0,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,7
+neg,test,799,NEG-C005003,CCOC(=O)c1cc(O)c(O)c(O)c1,[M-H]-,439855,439857,197.04555,19,20.0,CCOC(=O)c1cc(O)c(O)c(O)c1,4
+neg,test,800,NEG-C005010,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,[M-H]-,513015,513017,312.11021,8,20.0,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,7
+neg,test,801,NEG-C005030,CCOC(=O)c1ccc(NS(=O)(=O)N2CCOCC2)cc1,[M-H]-,49109,49111,313.08637,26,45.0,CCOC(=O)c1ccc(NS(=O)(=O)N2CCOCC2)cc1,7
+neg,test,802,NEG-C005034,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1,[M-H]-,553835,553837,575.2446,9,20.0,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,4
+neg,test,803,NEG-C005040,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,[M-H]-,373773,373775,423.14627,86,20.0,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,7
+neg,test,804,NEG-C005044,CCOC(=O)c1cccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)c1,[M-H]-,110839,110841,389.08465,7,20.0,CCOC(=O)c1cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)ccc1,7
+neg,test,805,NEG-C005063,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,[M-H]-,516380,516382,328.07614,21,45.0,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,7
+neg,test,806,NEG-C005080,CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1,[M-H]-,108744,108746,322.12309,9,60.0,CCOC(=O)c1c(NC2=NCCCCC2)c(C(N)=O)c(C)s1,4
+neg,test,807,NEG-C005081,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12,[M-H]-,482885,482887,398.118,3,20.0,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,6
+neg,test,808,NEG-C005086,CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C,[M-H]-,132686,132688,334.05771,55,45.0,CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C,7
+neg,test,809,NEG-C005093,CCOC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)nc1C,[M-H]-,138768,138770,332.10744,10,20.0,CCOC(=O)c1c(C)nc(NC(=O)c2ccc(N(C)C)cc2)s1,3
+neg,test,810,NEG-C005097,CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C,[M-H]-,356976,356978,456.15987,17,20.0,CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C,5
+neg,test,811,NEG-C005102,CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1F,[M-H]-,241466,241468,404.0432,49,60.0,CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1F,4
+neg,test,812,NEG-C005108,CCOC1CC2(C1)CC2NC(=O)c1cccc(C(=O)O)c1,[M-H]-,140874,140876,288.12413,4,60.0,CCOC1CC2(C1)CC2NC(=O)c1cc(C(=O)O)ccc1,7
+neg,test,813,NEG-C005128,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1,[M-H]-,478603,478605,381.10269,116,20.0,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,7
+neg,test,814,NEG-C005151,CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1,[M-H]-,332613,332615,466.13954,26,20.0,CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1,4
+neg,test,815,NEG-C005154,CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC,[M-H]-,343226,343228,447.15953,7,60.0,CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC,7
+neg,test,816,NEG-C005157,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,[M-H]-,106825,106827,319.14118,92,20.0,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,7
+neg,test,817,NEG-C005163,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O,[M-H]-,260331,260333,385.13399,45,20.0,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O,4
+neg,test,818,NEG-C005164,CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O,[M-H]-,168871,168873,322.13095,10,30.0,CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O,7
+neg,test,819,NEG-C005167,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,[M-H]-,399709,399711,510.24097,23,20.0,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,5
+neg,test,820,NEG-C005171,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,[M-H]-,474938,474940,338.16225,12,20.0,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,5
+neg,test,821,NEG-C005174,CCOc1cc(NC(C)=O)ccc1C(=O)OC,[M-H]-,450323,450325,236.09283,115,20.0,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,7
+neg,test,822,NEG-C005179,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,[M-H]-,337740,337742,459.12315,36,20.0,CCOc1c(OC)ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1,12
+neg,test,823,NEG-C005181,CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC,[M-H]-,314799,314801,369.13436,32,20.0,CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC,7
+neg,test,824,NEG-C005183,CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2,[M-H]-,253315,253317,355.12995,17,60.0,CCOc1c(CNC(=O)c2nc(C(=O)O)ccc2)cc2OC(C)Cc2c1,7
+neg,test,825,NEG-C005184,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,[M-H]-,364265,364267,466.14515,15,20.0,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1,7
+neg,test,826,NEG-C005185,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,[M-H]-,497980,497982,555.19169,18,60.0,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,6
+neg,test,827,NEG-C005186,CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1,[M-H]-,330606,330608,388.13028,129,20.0,CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1,7
+neg,test,828,NEG-C005194,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1,[M-H]-,241268,241270,438.07409,3,20.0,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1,7
+neg,test,829,NEG-C005202,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,[M-H]-,410180,410182,602.20206,23,45.0,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1,4
+neg,test,830,NEG-C005204,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,[M-H]-,333171,333173,346.14487,11,60.0,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,4
+neg,test,831,NEG-C005212,CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1,[M-H]-,280276,280278,348.13537,16,20.0,CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1,4
+neg,test,832,NEG-C005213,CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC,[M-H]-,253004,253006,339.13503,16,20.0,CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC,4
+neg,test,833,NEG-C005215,CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1,[M-H]-,311039,311041,346.1561,8,20.0,CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1,1
+neg,test,834,NEG-C005217,CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,[M-H]-,22738,22740,292.03975,31,20.0,CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,7
+neg,test,835,NEG-C005221,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O,[M-H]-,494955,494957,481.14388,27,20.0,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,4
+neg,test,836,NEG-C005227,CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC,[M-H]-,385090,385092,413.18707,25,60.0,CCOc1c(OC)cc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,4
+neg,test,837,NEG-C005238,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,[M-H]-,388568,388570,446.25615,4,30.0,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,3
+neg,test,838,NEG-C005245,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,[M-H]-,355833,355835,377.18707,8,20.0,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,4
+neg,test,839,NEG-C005258,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,[M-H]-,421953,421955,992.43393,6,30.0,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,3
+neg,test,840,NEG-C005275,CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,[M-H]-,192950,192952,319.16633,22,20.0,CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,7
+neg,test,841,NEG-C005288,CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1,[M-H]-,345854,345856,396.2405,14,45.0,CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1,7
+neg,test,842,NEG-C005292,CCOc1ccc(NC(=O)NCC2(O)CCCc3occc32)cc1,[M-H]-,224816,224818,329.15068,11,20.0,CCOc1ccc(NC(=O)NCC2(O)CCCc3occc32)cc1,4
+neg,test,843,NEG-C005308,CCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)O,[M-H]-,178141,178143,348.09112,12,15.0,CCOc1c(C(=O)O)cc(S(=O)(=O)N(C)Cc2ccccc2)cc1,7
+neg,test,844,NEG-C005311,CCOc1ccc(S(=O)(=O)NC(C)Cc2ccoc2)cc1F,[M-H]-,98940,98942,326.08678,14,45.0,CCOc1ccc(S(=O)(=O)NC(C)Cc2ccoc2)cc1F,4
+neg,test,845,NEG-C005316,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,[M-H]-,464026,464028,337.12275,13,45.0,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,4
+neg,test,846,NEG-C005317,CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1,[M-H]-,281604,281606,484.01194,63,20.0,CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1,4
+neg,test,847,NEG-C005324,CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1,[M-H]-,353905,353907,451.14455,48,20.0,CCOc1cc(OCC)c(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc1,7
+neg,test,848,NEG-C005332,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,[M-H]-,341042,341044,461.12104,32,20.0,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,4
+neg,test,849,NEG-C005344,CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O,[M-H]-,213458,213460,340.11252,3,20.0,CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O,4
+neg,test,850,NEG-C005347,CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1,[M-H]-,61919,61921,301.07647,36,60.0,CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1,6
+neg,test,851,NEG-C005352,CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1,[M-H]-,84103,84105,331.02166,48,20.0,CCOc1cc2c(cc1)nc(Sc1c(C(=O)O)cccn1)s2,4
+neg,test,852,NEG-C005357,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,[M-H]-,308583,308585,347.14012,10,20.0,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,4
+neg,test,853,NEG-C005360,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,[M-H]-,376074,376076,439.1888,9,20.0,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,4
+neg,test,854,NEG-C005368,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,[M-H]-,539138,539140,429.11983,18,60.0,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,7
+neg,test,855,NEG-C005373,CCOc1cccc2[nH]cc(CC(=O)NCC3(c4ccccn4)CCC3)c12,[M-H]-,339317,339319,362.1874,6,60.0,CCOc1c2c(CC(=O)NCC3(c4ccccn4)CCC3)c[nH]c2ccc1,7
+neg,test,856,NEG-C005389,CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,[M-H]-,385054,385056,413.18707,20,20.0,CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,4
+neg,test,857,NEG-C005390,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,[M-H]-,375456,375458,383.1765,65,20.0,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,4
+neg,test,858,NEG-C005401,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccoc2C)CC1,[M-H]-,323083,323085,384.19288,9,60.0,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2c(C)occ2)CC1,4
+neg,test,859,NEG-C005404,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,[M-H]-,315221,315223,442.18085,3,20.0,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,1
+neg,test,860,NEG-C005435,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,[M-H]-,313795,313797,377.16192,17,20.0,CCOc1ncc(C)c2c1[C@H](c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2,7
+neg,test,861,NEG-C005436,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,[M-H]-,143718,143720,315.14627,52,20.0,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,4
+neg,test,862,NEG-C005449,CCS(=O)(=O)N1CCC(C(=O)O)CC1,[M-H]-,436298,436300,220.0649,19,20.0,CCS(=O)(=O)N1CCC(C(=O)O)CC1,7
+neg,test,863,NEG-C005459,CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1,[M-H]-,75440,75442,311.1071,19,20.0,CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1,4
+neg,test,864,NEG-C005461,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1,[M-H]-,474544,474546,427.05585,9,20.0,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,7
+neg,test,865,NEG-C005465,CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1,[M-H]-,46750,46752,299.08712,19,60.0,CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1,7
+neg,test,866,NEG-C005466,CCS(=O)(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,[M-H]-,31788,31790,309.11392,21,45.0,CCS(=O)(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,7
+neg,test,867,NEG-C005469,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,[M-H]-,330104,330106,458.09916,85,20.0,CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1,7
+neg,test,868,NEG-C005473,CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21,[M-H]-,142065,142067,380.11981,77,20.0,CCS(=O)(=O)c1c(NC(=O)NC2CCCn3nc(C)nc23)ccc(F)c1,4
+neg,test,869,NEG-C005475,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1,[M-H]-,240807,240809,444.0023,34,20.0,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1,4
+neg,test,870,NEG-C005477,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,[M-H]-,192033,192035,352.12242,7,20.0,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,7
+neg,test,871,NEG-C005481,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,[M-H]-,399211,399213,503.21224,3,20.0,CCS(=O)(=O)c1cccc(-c2c3c(c(C)c(C(=O)NC4CCN(C)CC4)c2)[nH]c2c3cc(C)cn2)c1,4
+neg,test,872,NEG-C005487,CCSC1CCCC(NC(=O)c2cncnc2)C1,[M-H]-,50445,50447,264.11761,15,20.0,CCSC1CCCC(NC(=O)c2cncnc2)C1,7
+neg,test,873,NEG-C005489,CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,[M-H]-,164527,164529,311.08597,10,60.0,CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,4
+neg,test,874,NEG-C005497,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,[M-H]-,257873,257875,483.02626,20,60.0,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,4
+neg,test,875,NEG-C005501,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,[M-H]-,351918,351920,469.11066,17,20.0,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,4
+neg,test,876,NEG-C005504,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,[M-H]-,454197,454199,304.05838,28,20.0,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,15
+neg,test,877,NEG-C005510,CCSc1nnc(NC(=O)c2cncc(Br)c2)s1,[M-H]-,8773,8775,342.93284,22,20.0,CCSc1nnc(NC(=O)c2cncc(Br)c2)s1,7
+neg,test,878,NEG-C005516,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,[M-H]-,459723,459725,287.15135,24,20.0,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,4
+neg,test,879,NEG-C005520,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2cccc3[nH]ccc23)no1)C(=O)O,[M-H]-,260458,260460,369.15683,6,60.0,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2c3cc[nH]c3ccc2)no1)C(=O)O,7
+neg,test,880,NEG-C005551,CC[C@@]12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42,[M-H]-,286820,286822,321.16085,7,20.0,CC[C@@]12C=C(C(=O)O)n3c4c(CCN(CCC1)[C@H]42)c1ccccc13,4
+neg,test,881,NEG-C005557,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,[M-H]-,361130,361132,423.23883,9,20.0,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,15
+neg,test,882,NEG-C005563,CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,[M-H]-,197810,197812,340.22418,3,60.0,CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,4
+neg,test,883,NEG-C005569,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O,[M-H]-,422152,422154,862.43563,8,45.0,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O,3
+neg,test,884,NEG-C005574,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1,[M-H]-,411221,411223,545.31333,13,30.0,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1,4
+neg,test,885,NEG-C005583,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O,[M-H]-,418612,418614,744.46654,93,20.0,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O,4
+neg,test,886,NEG-C005588,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,[M-H]-,409164,409166,525.29835,3,60.0,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCNCC4)cc3)cc21,4
+neg,test,887,NEG-C005604,CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,[M-H]-,397296,397298,449.32725,27,20.0,CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,4
+neg,test,888,NEG-C005606,CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1ccnc3ccc(O)cc13)O2,[M-H]-,258820,258822,309.16085,5,60.0,CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1c3cc(O)ccc3ncc1)O2,4
+neg,test,889,NEG-C005611,CCc1[nH]nc(NC(=O)c2cc(C(C)(C)C)nn2C)c1C,[M-H]-,112836,112838,288.18298,28,60.0,CCc1c(C)c(NC(=O)c2cc(C(C)(C)C)nn2C)n[nH]1,7
+neg,test,890,NEG-C005620,CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1,[M-H]-,333640,333642,444.16528,22,30.0,CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1,4
+neg,test,891,NEG-C005622,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C,[M-H]-,528682,528684,355.10343,9,60.0,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,7
+neg,test,892,NEG-C005633,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,[M-H]-,463030,463032,332.08968,4,20.0,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,4
+neg,test,893,NEG-C005654,CCc1c[nH]c(=O)c(C(=O)O)c1,[M-H]-,438957,438959,166.05097,9,60.0,CCc1c[nH]c(=O)c(C(=O)O)c1,7
+neg,test,894,NEG-C005665,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,[M-H]-,323789,323791,388.17656,29,60.0,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c2C,4
+neg,test,895,NEG-C005669,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)ccc12,[M-H]-,297113,297115,417.17796,24,30.0,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2,4
+neg,test,896,NEG-C005677,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1,[M-H]-,256227,256229,338.15102,26,45.0,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1,4
+neg,test,897,NEG-C005683,CCc1cc(C(=O)Nc2ccc(Cl)cc2O)cc(=O)[nH]1,[M-H]-,58857,58859,291.05419,10,60.0,CCc1cc(C(=O)Nc2c(O)cc(Cl)cc2)cc(=O)[nH]1,7
+neg,test,898,NEG-C005699,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C,[M-H]-,463837,463839,273.16085,25,20.0,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,4
+neg,test,899,NEG-C005702,CCc1cc(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)n(C)n1,[M-H]-,153883,153885,334.1707,17,60.0,CCc1nn(C)c(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)c1,7
+neg,test,900,NEG-C005717,CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1,[M-H]-,42545,42547,317.08262,14,20.0,CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1,4
+neg,test,901,NEG-C005727,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,[M-H]-,481644,481646,342.13603,12,60.0,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,7
+neg,test,902,NEG-C005731,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,[M-H]-,99457,99459,337.06861,8,60.0,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,4
+neg,test,903,NEG-C005742,CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,[M-H]-,405599,405601,545.22822,17,20.0,CCc1c(C#Cc2cn3nccc3nc2)cc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1,5
+neg,test,904,NEG-C005746,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,[M-H]-,490798,490800,431.14686,17,20.0,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,7
+neg,test,905,NEG-C005748,CCc1ccc(CC)c(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c1,[M-H]-,263500,263502,360.1275,9,60.0,CCc1cc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c(CC)cc1,7
+neg,test,906,NEG-C005752,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,[M-H]-,398192,398194,489.15866,13,20.0,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,4
+neg,test,907,NEG-C005775,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1,[M-H]-,538117,538119,400.06827,7,20.0,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,7
+neg,test,908,NEG-C005791,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,[M-H]-,483865,483867,339.17142,43,60.0,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,7
+neg,test,909,NEG-C005808,CCc1cccc2c(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c[nH]c12,[M-H]-,322938,322940,368.19797,18,60.0,CCc1c2[nH]cc(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c2ccc1,7
+neg,test,910,NEG-C005810,CCc1cccc2c1OCCC2NC(=O)C1(NC(C)=O)CCCCC1,[M-H]-,298770,298772,343.20272,8,20.0,CCc1c2OCCC(NC(=O)C3(NC(C)=O)CCCCC3)c2ccc1,4
+neg,test,911,NEG-C005811,CCc1cccc2c1OCCC2NC(=O)N1CCNC(=O)C1,[M-H]-,145376,145378,302.15102,3,20.0,CCc1c2OCCC(NC(=O)N3CCNC(=O)C3)c2ccc1,3
+neg,test,912,NEG-C005835,CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O,[M-H]-,183704,183706,346.12309,14,60.0,CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O,3
+neg,test,913,NEG-C005836,CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cccnc1,[M-H]-,135074,135076,333.09145,11,15.0,CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cnccc1,7
+neg,test,914,NEG-C005841,CCc1cn2c(n1)CC(C(=O)O)CC2,[M-H]-,502890,502892,193.09825,6,60.0,CCc1cn2CCC(C(=O)O)Cc2n1,7
+neg,test,915,NEG-C005846,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,[M-H]-,479622,479624,389.1707,11,20.0,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,7
+neg,test,916,NEG-C005854,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,[M-H]-,542667,542669,459.11662,24,60.0,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,7
+neg,test,917,NEG-C005864,CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1,[M-H]-,316225,316227,388.18913,14,20.0,CCc1nc(C#N)c(N2CCN(c3ncnc(Nc4ccc(C)cc4)c3)CC2)o1,4
+neg,test,918,NEG-C005866,CCc1nc(C(C)NC(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1,[M-H]-,184511,184513,326.16225,13,60.0,CCc1nc(C(C)NC(=O)c2cc3c(cc2)N(C(C)=O)CC3)n[nH]1,7
+neg,test,919,NEG-C005868,CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1,[M-H]-,48918,48920,281.09654,19,20.0,CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1,7
+neg,test,920,NEG-C005870,CCc1nc(C)c2c(C)c(C(=O)O)sc2n1,[M-H]-,13114,13116,235.05467,5,20.0,CCc1nc(C)c2c(C)c(C(=O)O)sc2n1,3
+neg,test,921,NEG-C005880,CCc1nc(Nc2cnn(Cc3ccccn3)c2)c2ccsc2n1,[M-H]-,165703,165705,335.10844,12,60.0,CCc1nc(Nc2cn(Cc3ccccn3)nc2)c2ccsc2n1,7
+neg,test,922,NEG-C005891,CCc1nc2ccccc2n1CC(=O)O,[M-H]-,12974,12976,203.0826,24,20.0,CCc1nc2ccccc2n1CC(=O)O,7
+neg,test,923,NEG-C005904,CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1,[M-H]-,78286,78288,325.13399,13,45.0,CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1,4
+neg,test,924,NEG-C005909,CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,[M-H]-,155254,155256,370.19184,9,20.0,CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,4
+neg,test,925,NEG-C005915,CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1,[M-H]-,65255,65257,292.08583,3,15.0,CCc1nn(C)cc1CNc1cc(C(=O)O)c(Cl)cc1,2
+neg,test,926,NEG-C005917,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,[M-H]-,18023,18025,250.13095,12,20.0,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,4
+neg,test,927,NEG-C005922,CCc1nn(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F,[M-H]-,43032,43034,314.07803,6,20.0,CCc1nn(C)cc1NS(=O)(=O)c1c(F)cc(F)c(C)c1,4
+neg,test,928,NEG-C005923,CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1,[M-H]-,304095,304097,429.10024,16,60.0,CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1,7
+neg,test,929,NEG-C005927,CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1,[M-H]-,383450,383452,451.16881,22,20.0,CCc1nn2c(c1-c1ccc(F)cc1)nnc1c2ccn(CCc2c[nH]c3ccccc23)c1=O,1
+neg,test,930,NEG-C005931,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,[M-H]-,529320,529322,337.13061,8,60.0,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,4
+neg,test,931,NEG-C005932,CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1,[M-H]-,159408,159410,310.09973,24,45.0,CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1,7
+neg,test,932,NEG-C005953,CCc1nnc2sc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)nn12,[M-H]-,208042,208044,414.07001,11,20.0,CCc1nnc2sc(-c3cc(NS(=O)(=O)c4ccccc4)c(OC)cc3)nn12,7
+neg,test,933,NEG-C005955,CCc1nnsc1C(=O)NC(CC(=O)O)c1ccc(F)cc1,[M-H]-,61295,61297,322.06671,28,20.0,CCc1c(C(=O)NC(CC(=O)O)c2ccc(F)cc2)snn1,4
+neg,test,934,NEG-C005957,CCc1noc(C)c1C(=O)O,[M-H]-,434589,434591,154.05097,10,60.0,CCc1noc(C)c1C(=O)O,4
+neg,test,935,NEG-C005960,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,[M-H]-,547624,547626,440.16495,6,20.0,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,7
+neg,test,936,NEG-C005972,CCc1onc(-c2ccccc2Cl)c1C(=O)O,[M-H]-,21666,21668,250.02765,30,20.0,CCc1c(C(=O)O)c(-c2ccccc2Cl)no1,4
+neg,test,937,NEG-C005980,CCc1oncc1NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1,[M-H]-,22356,22358,329.00044,45,20.0,CCc1c(NS(=O)(=O)c2cc(Cl)c(C(=O)O)cc2)cno1,4
+neg,test,938,NEG-C005986,CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,[M-H]-,402569,402571,569.22664,8,45.0,CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,4
+neg,test,939,NEG-C006002,CCn1c(C(=O)O)c[nH]c1=O,[M-H]-,430742,430744,155.04622,10,20.0,CCn1c(C(=O)O)c[nH]c1=O,7
+neg,test,940,NEG-C006004,CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O,[M-H]-,415035,415037,608.27008,28,20.0,CCn1c(CCCc2ccc(-c3ncc(NS(=O)(=O)c4ccccc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O,5
+neg,test,941,NEG-C006009,CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC,[M-H]-,102148,102150,381.0906,15,15.0,CCn1c(CNc2cc(Cl)ccc2)nnc1SCC(=O)NC(=O)NC,7
+neg,test,942,NEG-C006013,CCn1c(NC(=O)CCC2CCOCC2)nc2cc(C#N)ccc21,[M-H]-,225201,225203,325.167,16,45.0,CCn1c(NC(=O)CCC2CCOCC2)nc2c1ccc(C#N)c2,7
+neg,test,943,NEG-C006019,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1,[M-H]-,226691,226693,421.07032,3,45.0,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1,7
+neg,test,944,NEG-C006032,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1,[M-H]-,244825,244827,338.10656,6,20.0,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1,6
+neg,test,945,NEG-C006039,CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1,[M-H]-,96905,96907,302.11463,5,20.0,CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1,4
+neg,test,946,NEG-C006043,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,[M-H]-,453973,453975,281.11563,7,30.0,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,7
+neg,test,947,NEG-C006060,CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O,[M-H]-,137754,137756,284.14045,9,30.0,CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O,4
+neg,test,948,NEG-C006087,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1,[M-H]-,473423,473425,390.08939,109,20.0,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,5
+neg,test,949,NEG-C006090,CCn1nc(C(=O)Nc2ccnc(S(C)(=O)=O)c2)cc1C1CC1,[M-H]-,100836,100838,333.10269,4,45.0,CCn1nc(C(=O)Nc2cc(S(C)(=O)=O)ncc2)cc1C1CC1,1
+neg,test,950,NEG-C006093,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,[M-H]-,136918,136920,317.11746,8,30.0,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,4
+neg,test,951,NEG-C006112,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,[M-H]-,422119,422121,870.3329,23,20.0,CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12,5
+neg,test,952,NEG-C006119,CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C,[M-H]-,128698,128700,311.09721,13,45.0,CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C,4
+neg,test,953,NEG-C006132,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,[M-H]-,40862,40864,306.02475,15,20.0,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,7
+neg,test,954,NEG-C006134,CCn1nccc1C(=O)O,[M-H]-,430364,430366,139.0513,14,20.0,CCn1nccc1C(=O)O,4
+neg,test,955,NEG-C006141,CCn1nnc(C)c1C(=O)O,[M-H]-,430960,430962,154.0622,19,20.0,CCn1nnc(C)c1C(=O)O,7
+neg,test,956,NEG-C006142,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,[M-H]-,11175,11177,314.0217,8,60.0,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,4
+neg,test,957,NEG-C006143,CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21,[M-H]-,90293,90295,329.11678,26,20.0,CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21,7
+neg,test,958,NEG-C006148,CCn1nncc1C(=O)O,[M-H]-,427699,427701,140.04655,13,20.0,CCn1nncc1C(=O)O,4
+neg,test,959,NEG-C006155,CN(C(=O)C(Cl)Cl)c1ccc(O)cc1,[M-H]-,446007,446009,231.99376,5,15.0,CN(C(=O)C(Cl)Cl)c1ccc(O)cc1,9
+neg,test,960,NEG-C006157,CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cnn(C)c1,[M-H]-,229164,229166,340.1779,4,60.0,CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cn(C)nc1,7
+neg,test,961,NEG-C006158,CN(C(=O)CCC(F)(F)F)C1CS(=O)(=O)c2ccc(Cl)cc21,[M-H]-,39385,39387,354.0184,18,20.0,CN(C(=O)CCC(F)(F)F)C1CS(=O)(=O)c2c1cc(Cl)cc2,5
+neg,test,962,NEG-C006167,CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1,[M-H]-,396342,396344,465.26936,5,20.0,CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1,7
+neg,test,963,NEG-C006190,CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1,[M-H]-,339429,339431,378.18232,46,20.0,CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1,4
+neg,test,964,NEG-C006197,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,[M-H]-,476470,476472,327.18265,7,20.0,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,7
+neg,test,965,NEG-C006198,CN(C)C(=O)N1CCCC(C(=O)O)C1,[M-H]-,559282,559284,199.10882,3,20.0,CN(C)C(=O)N1CCCC(C(=O)O)C1,2
+neg,test,966,NEG-C006203,CN(C)C(=O)Nc1cccc(C(=O)O)c1,[M-H]-,446819,446821,207.07752,8,60.0,CN(C)C(=O)Nc1cccc(C(=O)O)c1,7
+neg,test,967,NEG-C006213,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,[M-H]-,533198,533200,477.05043,72,20.0,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,15
+neg,test,968,NEG-C006217,CN(C)C(=O)c1cccc(S(=O)(=O)NC2CCCOCC2)c1,[M-H]-,110590,110592,325.12275,28,60.0,CN(C)C(=O)c1cc(S(=O)(=O)NC2CCCOCC2)ccc1,4
+neg,test,969,NEG-C006233,CN(C)CC(=O)N1CCN(c2cccc3[nH]cnc23)CC1,[M-H]-,108959,108961,286.16733,12,20.0,CN(C)CC(=O)N1CCN(c2c3nc[nH]c3ccc2)CC1,7
+neg,test,970,NEG-C006238,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,[M-H]-,268844,268846,325.20339,5,45.0,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,3
+neg,test,971,NEG-C006247,CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1,[M-H]-,269107,269109,341.1983,11,20.0,CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1,7
+neg,test,972,NEG-C006249,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],[M-H]-,420559,420561,811.25086,7,45.0,CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1,3
+neg,test,973,NEG-C006259,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,[M-H]-,455334,455336,326.118,4,45.0,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,7
+neg,test,974,NEG-C006268,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1,[M-H]-,249673,249675,384.10235,5,20.0,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1,7
+neg,test,975,NEG-C006283,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,[M-H]-,337817,337819,443.14599,150,20.0,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3C[C@@H]12,17
+neg,test,976,NEG-C006284,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,[M-H]-,337884,337886,459.1409,45,20.0,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,36
+neg,test,977,NEG-C006291,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,[M-H]-,404138,404140,555.28242,63,60.0,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1,8
+neg,test,978,NEG-C006297,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,[M-H]-,464925,464927,306.18232,22,30.0,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,4
+neg,test,979,NEG-C006300,CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br,[M-H]-,391859,391861,473.1234,8,20.0,CN(C)c1c(Br)cc(C2Nc3c(C4=C2C(=O)CC(C)(C)C4)c2ccccc2cc3)cc1,4
+neg,test,980,NEG-C006309,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1,[M-H]-,513908,513910,353.06352,59,20.0,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,4
+neg,test,981,NEG-C006312,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,[M-H]-,139994,139996,312.1466,4,30.0,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,2
+neg,test,982,NEG-C006322,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,[M-H]-,559593,559595,471.73007,5,20.0,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,3
+neg,test,983,NEG-C006325,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,[M-H]-,458618,458620,335.14374,25,20.0,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,7
+neg,test,984,NEG-C006370,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,[M-H]-,49374,49376,277.13061,5,60.0,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,4
+neg,test,985,NEG-C006371,CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1,[M-H]-,109809,109811,342.10168,12,15.0,CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1,4
+neg,test,986,NEG-C006372,CN(CC1COc2ccccc2O1)C(C(=O)O)c1ccsc1,[M-H]-,132765,132767,318.08055,5,20.0,CN(CC1COc2ccccc2O1)C(C(=O)O)c1cscc1,7
+neg,test,987,NEG-C006373,CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccn1,[M-H]-,22506,22508,299.07613,16,20.0,CN(CCC#N)C(=O)C(=O)Nc1nccc(C(F)(F)F)c1,7
+neg,test,988,NEG-C006376,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,[M-H]-,447917,447919,319.01609,65,30.0,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,4
+neg,test,989,NEG-C006384,CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,[M-H]-,249027,249029,320.14045,9,45.0,CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,4
+neg,test,990,NEG-C006386,CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C,[M-H]-,322333,322335,409.19936,6,20.0,CN(CCNc1nn2c(-c3ccc(C(N)=O)cc3)cnc2cc1)C(=O)OC(C)(C)C,3
+neg,test,991,NEG-C006392,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,[M-H]-,196172,196174,421.19534,32,20.0,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,7
+neg,test,992,NEG-C006399,CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1,[M-H]-,182904,182906,298.1561,23,60.0,CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1,4
+neg,test,993,NEG-C006404,CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccc(N2CCNC2=O)c1,[M-H]-,338133,338135,391.17757,9,20.0,CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cc(N2CCNC2=O)ccc1,3
+neg,test,994,NEG-C006408,CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1,[M-H]-,41805,41807,250.0885,31,15.0,CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1,4
+neg,test,995,NEG-C006422,CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2,[M-H]-,175922,175924,344.10744,6,60.0,CN(Cc1cnccc1)S(=O)(=O)c1cc2c(cc1)NC(=O)CCC2,3
+neg,test,996,NEG-C006424,CN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2,[M-H]-,89354,89356,353.03683,45,20.0,CN(Cc1ccco1)S(=O)(=O)c1c(Cl)cc2CCC(=O)Nc2c1,4
+neg,test,997,NEG-C006425,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,[M-H]-,477956,477958,437.01351,15,60.0,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,7
+neg,test,998,NEG-C006427,CN(Cc1ccncc1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCO2,[M-H]-,204784,204786,335.11496,100,20.0,CN(Cc1ccncc1)C(=O)c1c(-c2cc3c(cc2)OCO3)[nH]nc1,4
+neg,test,999,NEG-C006439,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2c(nn1C)CCCC2,[M-H]-,139226,139228,348.10235,27,60.0,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2CCCCc2nn1C,7
+neg,test,1000,NEG-C006441,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,[M-H]-,347836,347838,517.06214,36,60.0,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,7
+neg,test,1001,NEG-C006446,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,[M-H]-,449443,449445,422.91481,10,20.0,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,7
+neg,test,1002,NEG-C006447,CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)O)c1,[M-H]-,23331,23333,296.00567,25,20.0,CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)O)c1,4
+neg,test,1003,NEG-C006448,CN(c1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1,[M-H]-,221400,221402,358.12309,33,20.0,CN(c1ccccc1)c1ncc(C(=O)NC2CCS(=O)(=O)CC2)cc1,7
+neg,test,1004,NEG-C006450,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12,[M-H]-,202708,202710,340.0649,18,20.0,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12,7
+neg,test,1005,NEG-C006451,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cn[nH]c1,[M-H]-,11840,11842,280.03975,44,60.0,CN(c1ccccc1C(=O)O)S(=O)(=O)c1c[nH]nc1,4
+neg,test,1006,NEG-C006455,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1,[M-H]-,281802,281804,418.14963,25,60.0,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1,7
+neg,test,1007,NEG-C006465,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,[M-H]-,468653,468655,340.14151,8,20.0,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,7
+neg,test,1008,NEG-C006475,CN1C(=O)CCC(C(=O)O)C1c1cccc(Cl)c1,[M-H]-,41358,41360,266.05894,4,30.0,CN1C(=O)CCC(C(=O)O)C1c1cc(Cl)ccc1,5
+neg,test,1009,NEG-C006477,CN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,[M-H]-,16398,16400,236.10407,22,20.0,CN1C(=O)CCC(C(=O)O)C1c1cn(C)nc1,4
+neg,test,1010,NEG-C006484,CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,[M-H]-,208877,208879,342.10148,12,20.0,CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,4
+neg,test,1011,NEG-C006485,CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21,[M-H]-,201648,201650,347.10129,3,20.0,CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21,6
+neg,test,1012,NEG-C006489,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,[M-H]-,309181,309183,391.14118,29,60.0,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,7
+neg,test,1013,NEG-C006508,CN1C(=O)N[C@@H](Cc2c[nH]c3c(Cl)cccc23)C1=O,[M-H]-,37844,37846,276.05453,14,20.0,CN1C(=O)N[C@@H](Cc2c[nH]c3c2cccc3Cl)C1=O,4
+neg,test,1014,NEG-C006514,CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21,[M-H]-,304378,304380,438.07653,81,20.0,CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21,4
+neg,test,1015,NEG-C006516,CN1C(=O)c2ccc(S(=O)(=O)NC3CCC(O)CC3)cc2C1=O,[M-H]-,99762,99764,337.08637,26,30.0,CN1C(=O)c2c(cc(S(=O)(=O)NC3CCC(O)CC3)cc2)C1=O,4
+neg,test,1016,NEG-C006520,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc1c23,[M-H]-,303793,303795,403.08704,46,20.0,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4n[nH]c(-c5ccccc5)c4)ccc1c23,7
+neg,test,1017,NEG-C006531,CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,[M-H]-,166467,166469,408.09474,9,20.0,CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O,4
+neg,test,1018,NEG-C006534,CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O,[M-H]-,197117,197119,319.21395,4,20.0,CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O,4
+neg,test,1019,NEG-C006536,CN1CC(C)(C(=O)O)CCC1=O,[M-H]-,501687,501689,170.08227,7,30.0,CN1CC(C)(C(=O)O)CCC1=O,5
+neg,test,1020,NEG-C006547,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,[M-H]-,272732,272734,360.2405,6,60.0,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,4
+neg,test,1021,NEG-C006551,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,[M-H]-,494909,494911,519.11496,27,60.0,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,4
+neg,test,1022,NEG-C006565,CN1CCN(C(=O)c2n[nH]c3ccc(Cl)cc23)CC1,[M-H]-,42956,42958,277.08616,24,60.0,CN1CCN(C(=O)c2n[nH]c3c2cc(Cl)cc3)CC1,4
+neg,test,1023,NEG-C006568,CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1,[M-H]-,28784,28786,312.01756,9,20.0,CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1,6
+neg,test,1024,NEG-C006572,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,[M-H]-,510635,510637,330.07816,8,20.0,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,4
+neg,test,1025,NEG-C006575,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,[M-H]-,511565,511567,297.14876,12,45.0,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,4
+neg,test,1026,NEG-C006577,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1,[M-H]-,367007,367009,500.20273,8,20.0,CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4nc(N)ncc4)cc3)cc2)CC1,4
+neg,test,1027,NEG-C006579,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,[M-H]-,248411,248413,385.08953,10,45.0,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,4
+neg,test,1028,NEG-C006581,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,[M-H]-,316289,316291,452.15103,11,20.0,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4)n3)cc2)CC1,3
+neg,test,1029,NEG-C006592,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,[M-H]-,367897,367899,531.20854,4,20.0,CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1,4
+neg,test,1030,NEG-C006594,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,412821,412823,535.31908,19,60.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]4)[nH]3)CC1,4
+neg,test,1031,NEG-C006596,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(I)cc6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,375016,375018,533.09562,4,20.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(I)cc2)[nH]4)[nH]3)CC1,4
+neg,test,1032,NEG-C006600,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(I)c6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,375009,375011,533.09562,10,20.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)ccc2)[nH]4)[nH]3)CC1,4
+neg,test,1033,NEG-C006602,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,410608,410610,591.29499,33,20.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(OCCCC(=O)NCCCN=[N+]=[N-])ccc2)[nH]4)[nH]3)CC1,4
+neg,test,1034,NEG-C006604,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,375007,375009,533.09562,26,60.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccccc2I)[nH]4)[nH]3)CC1,4
+neg,test,1035,NEG-C006616,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,[M-H]-,307931,307933,400.09572,8,20.0,CN1CC[C@@H](c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)[C@@H]1CO,8
+neg,test,1036,NEG-C006622,CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1,[M-H]-,62259,62261,345.05978,10,60.0,CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1,9
+neg,test,1037,NEG-C006632,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,[M-H]-,446952,446954,299.04556,20,20.0,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,15
+neg,test,1038,NEG-C006635,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,[M-H]-,164026,164028,431.08065,37,20.0,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,3
+neg,test,1039,NEG-C006643,CN1c2ccccc2N(CCNS(=O)(=O)Cc2ccc(Cl)cc2)S1(=O)=O,[M-H]-,133405,133407,414.03545,38,20.0,CN1c2ccccc2N(CCNS(=O)(=O)Cc2ccc(Cl)cc2)S1(=O)=O,7
+neg,test,1040,NEG-C006649,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,[M-H]-,89270,89272,321.047,14,60.0,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,7
+neg,test,1041,NEG-C006656,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,[M-H]-,537940,537942,375.13259,11,20.0,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,7
+neg,test,1042,NEG-C006657,CNC(=O)C1(C(=O)O)CCC1,[M-H]-,431475,431477,156.06662,7,60.0,CNC(=O)C1(C(=O)O)CCC1,7
+neg,test,1043,NEG-C006660,CNC(=O)C1(NC(=O)c2ccc3ccccc3c2O)CCCC1,[M-H]-,217329,217331,311.14012,13,20.0,CNC(=O)C1(NC(=O)c2c(O)c3ccccc3cc2)CCCC1,7
+neg,test,1044,NEG-C006663,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,[M-H]-,246848,246850,317.14078,10,20.0,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,4
+neg,test,1045,NEG-C006667,CNC(=O)C1CCCCN1C(=O)c1ccc(C)c(O)c1,[M-H]-,105797,105799,275.14012,4,60.0,CNC(=O)C1CCCCN1C(=O)c1cc(O)c(C)cc1,14
+neg,test,1046,NEG-C006670,CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1,[M-H]-,291563,291565,372.14843,23,20.0,CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1,4
+neg,test,1047,NEG-C006685,CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12,[M-H]-,204578,204580,319.12005,22,20.0,CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12,4
+neg,test,1048,NEG-C006687,CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1,[M-H]-,11808,11810,264.04484,16,20.0,CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1,4
+neg,test,1049,NEG-C006689,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,[M-H]-,496081,496083,556.20807,70,20.0,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,7
+neg,test,1050,NEG-C006696,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,[M-H]-,470239,470241,300.17175,3,30.0,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,0
+neg,test,1051,NEG-C006698,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,[M-H]-,517386,517388,314.09687,39,20.0,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,7
+neg,test,1052,NEG-C006706,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,[M-H]-,452019,452021,319.09827,4,30.0,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,9
+neg,test,1053,NEG-C006717,CNC(=O)NC1CN(C(=O)Cc2ccc3cn[nH]c3c2)C1,[M-H]-,69661,69663,286.13095,70,20.0,CNC(=O)NC1CN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,4
+neg,test,1054,NEG-C006718,CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,[M-H]-,214923,214925,336.1466,11,20.0,CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,7
+neg,test,1055,NEG-C006736,CNC(=O)c1cc(C(=O)c2ccc3nc(Nc4ccc(Cl)cc4)[nH]c3c2)ccn1,[M-H]-,303320,303322,404.09198,9,20.0,CNC(=O)c1nccc(C(=O)c2cc3c(cc2)nc(Nc2ccc(Cl)cc2)[nH]3)c1,5
+neg,test,1056,NEG-C006748,CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C,[M-H]-,17979,17981,286.0867,5,60.0,CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C,4
+neg,test,1057,NEG-C006749,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1,[M-H]-,455872,455874,360.96519,4,20.0,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,1
+neg,test,1058,NEG-C006752,CNC(=O)c1cc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2[nH]1,[M-H]-,278163,278165,345.1357,12,20.0,CNC(=O)c1cc2c(ccc(NC(=O)Cc3c[nH]c4ccccc34)c2)[nH]1,4
+neg,test,1059,NEG-C006755,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1,[M-H]-,510044,510046,271.12005,17,60.0,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,7
+neg,test,1060,NEG-C006788,CNC(=O)c1n[nH]c2ccc(Br)cc12,[M-H]-,445016,445018,251.9778,10,30.0,CNC(=O)c1n[nH]c2c1cc(Br)cc2,7
+neg,test,1061,NEG-C006792,CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1,[M-H]-,129312,129314,407.01828,16,20.0,CNC(=S)N/N=C/c1cc(OC)c(OCc2ccncc2)c(Br)c1,7
+neg,test,1062,NEG-C006798,CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1,[M-H]-,208680,208682,463.1078,35,60.0,CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1,12
+neg,test,1063,NEG-C006801,CNCc1c(C)cc(C(=O)Nc2cn[nH]c2C(=O)NC2CC2)cc1C,[M-H]-,229208,229210,340.1779,5,20.0,CNCc1c(C)cc(C(=O)Nc2c(C(=O)NC3CC3)[nH]nc2)cc1C,6
+neg,test,1064,NEG-C006803,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,[M-H]-,245513,245515,322.13611,25,20.0,CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1,28
+neg,test,1065,NEG-C006807,CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1,[M-H]-,194749,194751,366.1493,19,20.0,CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1,4
+neg,test,1066,NEG-C006808,CNS(=O)(=O)C1CCN(C(=O)Nc2cnn(C)c2C(F)F)C1,[M-H]-,17802,17804,336.09474,21,20.0,CNS(=O)(=O)C1CCN(C(=O)Nc2c(C(F)F)n(C)nc2)C1,7
+neg,test,1067,NEG-C006823,CNS(=O)(=O)c1cc(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c(C)o1,[M-H]-,125373,125375,401.01351,9,60.0,CNS(=O)(=O)c1cc(C(=O)N2CCc3c(cc(Cl)cc3Cl)C2)c(C)o1,7
+neg,test,1068,NEG-C006825,CNS(=O)(=O)c1ccc(CNc2ccc3nnc(-c4ccccc4F)n3n2)cc1,[M-H]-,243569,243571,411.1045,16,20.0,CNS(=O)(=O)c1ccc(CNc2nn3c(-c4ccccc4F)nnc3cc2)cc1,7
+neg,test,1069,NEG-C006830,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl,[M-H]-,492989,492991,516.15901,18,20.0,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,3
+neg,test,1070,NEG-C006833,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,[M-H]-,413269,413271,575.32389,15,30.0,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,4
+neg,test,1071,NEG-C006836,CN[C@H](CC(=O)O)C(=O)O,[M-H]-,427911,427913,146.04588,7,20.0,CN[C@H](CC(=O)O)C(=O)O,3
+neg,test,1072,NEG-C006837,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,[M-H]-,302312,302314,526.22536,3,30.0,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,0
+neg,test,1073,NEG-C006842,CNc1ccc(Cl)c(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1,[M-H]-,254944,254946,371.12803,6,20.0,CNc1cc(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c(Cl)cc1,2
+neg,test,1074,NEG-C006845,CNc1cnc(C(=O)O)cn1,[M-H]-,430130,430132,152.04655,10,30.0,CNc1ncc(C(=O)O)nc1,4
+neg,test,1075,NEG-C006853,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,[M-H]-,508725,508727,338.07828,12,60.0,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,7
+neg,test,1076,NEG-C006865,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,[M-H]-,283704,283706,583.02035,49,15.0,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,7
+neg,test,1077,NEG-C006868,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,[M-H]-,507252,507254,382.02854,87,20.0,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,4
+neg,test,1078,NEG-C006876,COC(/C=C/c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,[M-H]-,88946,88948,305.06668,150,20.0,COC(/C=C/c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,4
+neg,test,1079,NEG-C006877,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,[M-H]-,532549,532551,321.07685,15,20.0,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,4
+neg,test,1080,NEG-C006881,COC(=O)/C=C/c1ccc(O)cc1,[M-H]-,866,868,177.05572,9,30.0,COC(=O)/C=C/c1ccc(O)cc1,4
+neg,test,1081,NEG-C006882,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,[M-H]-,172142,172144,309.1357,25,20.0,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,6
+neg,test,1082,NEG-C006883,COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12,[M-H]-,72328,72330,289.13061,75,20.0,COC(=O)C(C)(C)CCNC(=O)c1c2[nH]cnc2ncc1,7
+neg,test,1083,NEG-C006884,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,[M-H]-,468642,468644,340.14151,11,60.0,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,7
+neg,test,1084,NEG-C006885,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,[M-H]-,468939,468941,385.07274,13,30.0,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,4
+neg,test,1085,NEG-C006887,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,[M-H]-,372616,372618,417.27588,58,60.0,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,4
+neg,test,1086,NEG-C006890,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,[M-H]-,494223,494225,409.21328,44,20.0,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,4
+neg,test,1087,NEG-C006894,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1,[M-H]-,271376,271378,379.18746,5,15.0,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cc(OC)c(OC)cc1,4
+neg,test,1088,NEG-C006897,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(OC)c1,[M-H]-,235017,235019,349.1769,14,15.0,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cc(OC)ccc1,4
+neg,test,1089,NEG-C006908,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,[M-H]-,278994,278996,429.04554,47,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,4
+neg,test,1090,NEG-C006910,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1,[M-H]-,363803,363805,433.14051,31,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc2c(cc1)c(C)cc(=O)o2,4
+neg,test,1091,NEG-C006915,COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2,[M-H]-,417650,417652,745.17741,117,20.0,COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2,7
+neg,test,1092,NEG-C006930,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,[M-H]-,528356,528358,386.07763,16,20.0,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,4
+neg,test,1093,NEG-C006933,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,[M-H]-,59274,59276,329.07547,12,30.0,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,9
+neg,test,1094,NEG-C006934,COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,[M-H]-,395978,395980,519.22357,4,20.0,COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,7
+neg,test,1095,NEG-C006942,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,[M-H]-,482013,482015,369.09798,10,20.0,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,4
+neg,test,1096,NEG-C006944,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C,[M-H]-,389632,389634,445.25956,42,60.0,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C,4
+neg,test,1097,NEG-C006949,COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1Cl,[M-H]-,122433,122435,354.03054,14,15.0,COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1c(Cl)c(Cl)ccc1,12
+neg,test,1098,NEG-C006950,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,[M-H]-,415957,415959,610.29226,26,60.0,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1,15
+neg,test,1099,NEG-C006952,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,[M-H]-,386846,386848,478.19836,51,20.0,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1,15
+neg,test,1100,NEG-C006959,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,[M-H]-,267154,267156,342.18232,4,20.0,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,7
+neg,test,1101,NEG-C006975,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,[M-H]-,496301,496303,567.17193,21,30.0,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,4
+neg,test,1102,NEG-C006978,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,[M-H]-,498887,498889,669.21888,22,30.0,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,7
+neg,test,1103,NEG-C006984,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C,[M-H]-,193765,193767,387.12967,7,20.0,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C,4
+neg,test,1104,NEG-C006985,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12,[M-H]-,193841,193843,403.12459,44,30.0,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12,4
+neg,test,1105,NEG-C006999,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,[M-H]-,457400,457402,303.09865,9,20.0,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,9
+neg,test,1106,NEG-C007017,COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1,[M-H]-,102018,102020,341.09097,38,20.0,COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1,4
+neg,test,1107,NEG-C007037,COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF,[M-H]-,344936,344938,466.1995,13,30.0,COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF,4
+neg,test,1108,NEG-C007041,COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,[M-H]-,332398,332400,443.10154,47,20.0,COC(=O)N(CC(=O)O)Cc1cc(OCc2c(C)oc(-c3ccc(Cl)cc3)n2)ccc1,4
+neg,test,1109,NEG-C007043,COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1,[M-H]-,138897,138899,332.10744,15,20.0,COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1,4
+neg,test,1110,NEG-C007049,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,[M-H]-,478109,478111,393.10677,35,60.0,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,7
+neg,test,1111,NEG-C007050,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,[M-H]-,526200,526202,332.16158,23,20.0,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,7
+neg,test,1112,NEG-C007053,COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC,[M-H]-,27095,27097,341.03837,11,20.0,COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC,4
+neg,test,1113,NEG-C007060,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C,[M-H]-,424417,424419,880.41517,4,60.0,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c(cc2)-c2cc4c(ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c4)n2[C@H](c2ccccc2)O3)[nH]1)C(C)C,4
+neg,test,1114,NEG-C007061,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[M-H]-,418255,418257,703.38247,5,20.0,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,13
+neg,test,1115,NEG-C007084,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C,[M-H]-,497008,497010,515.19227,67,20.0,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,4
+neg,test,1116,NEG-C007086,COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)C(OC(C)=O)C12,[M-H]-,358434,358436,415.17623,14,20.0,COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(cc(C(C)C)cc3O)[C@H](O)C(OC(C)=O)C12,7
+neg,test,1117,NEG-C007090,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,[M-H]-,297052,297054,385.18813,6,20.0,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,4
+neg,test,1118,NEG-C007095,COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,[M-H]-,297071,297073,417.1602,19,30.0,COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,4
+neg,test,1119,NEG-C007098,COC(=O)[C@H](CCSC)NC(=O)c1cccc(-n2cnnn2)c1,[M-H]-,69838,69840,334.09793,42,60.0,COC(=O)[C@H](CCSC)NC(=O)c1cc(-n2cnnn2)ccc1,4
+neg,test,1120,NEG-C007102,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,[M-H]-,386816,386818,446.20853,14,30.0,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,4
+neg,test,1121,NEG-C007114,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-n2cnnn2)c1,[M-H]-,207989,207991,350.12586,103,20.0,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-n2cnnn2)ccc1,4
+neg,test,1122,NEG-C007124,COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12,[M-H]-,326206,326208,345.20713,7,20.0,COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12,7
+neg,test,1123,NEG-C007125,COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1,[M-H]-,84026,84028,267.07752,7,20.0,COC(=O)c1c(-c2ccc[nH]2)c2ccccc2c(=O)[nH]1,7
+neg,test,1124,NEG-C007129,COC(=O)c1[nH]ncc1NC(=O)c1ccc(F)c(Cl)c1,[M-H]-,34971,34973,296.02437,17,20.0,COC(=O)c1c(NC(=O)c2cc(Cl)c(F)cc2)cn[nH]1,2
+neg,test,1125,NEG-C007130,COC(=O)c1[nH]ncc1NC(=O)c1ccc2cc[nH]c2c1,[M-H]-,58214,58216,283.08366,15,20.0,COC(=O)c1c(NC(=O)c2ccc3cc[nH]c3c2)cn[nH]1,7
+neg,test,1126,NEG-C007134,COC(=O)c1c(C)cc(O)c(C)c1OC1C(=O)C(C)=C(O)C(O)C1(C)OC,[M-H]-,266414,266416,379.13984,27,20.0,COC(=O)c1c(OC2C(=O)C(C)=C(O)C(O)C2(C)OC)c(C)c(O)cc1C,7
+neg,test,1127,NEG-C007136,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,[M-H]-,520469,520471,338.10677,20,30.0,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,7
+neg,test,1128,NEG-C007139,COC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCC2,[M-H]-,127344,127346,315.08089,15,60.0,COC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCC2,7
+neg,test,1129,NEG-C007145,COC(=O)c1c(NC2CCCCC2)c2cccc(Cl)c2[nH]c1=O,[M-H]-,174056,174058,333.10114,6,20.0,COC(=O)c1c(NC2CCCCC2)c2c([nH]c1=O)c(Cl)ccc2,3
+neg,test,1130,NEG-C007146,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,[M-H]-,518620,518622,321.10114,6,30.0,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,4
+neg,test,1131,NEG-C007152,COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O,[M-H]-,38746,38748,307.03942,45,20.0,COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O,11
+neg,test,1132,NEG-C007153,COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC,[M-H]-,36736,36738,266.06342,10,60.0,COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC,3
+neg,test,1133,NEG-C007156,COC(=O)c1c[nH]c2ccc(Br)cc12,[M-H]-,503357,503359,251.96657,9,20.0,COC(=O)c1c[nH]c2ccc(Br)cc12,7
+neg,test,1134,NEG-C007159,COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12,[M-H]-,167692,167694,310.11971,36,60.0,COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12,15
+neg,test,1135,NEG-C007168,COC(=O)c1cc(O)c(O)c(O)c1,[M-H]-,438700,438702,183.0299,13,30.0,COC(=O)c1cc(O)c(O)c(O)c1,7
+neg,test,1136,NEG-C007180,COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2ccc(OC)cc12,[M-H]-,339839,339841,426.16706,22,60.0,COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2c1cc(OC)cc2,4
+neg,test,1137,NEG-C007186,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C,[M-H]-,342266,342268,444.15987,6,30.0,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C,4
+neg,test,1138,NEG-C007203,COC(=O)c1ccc(C(=O)NCc2cc(-c3ccoc3)cs2)cc1,[M-H]-,202691,202693,340.0649,17,20.0,COC(=O)c1ccc(C(=O)NCc2cc(-c3ccoc3)cs2)cc1,4
+neg,test,1139,NEG-C007212,COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1,[M-H]-,159719,159721,325.06524,10,20.0,COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1,4
+neg,test,1140,NEG-C007215,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1,[M-H]-,375332,375334,480.13317,5,60.0,COC(=O)c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3)o2)c(N2CCN(C(C)=O)CC2)cc1,4
+neg,test,1141,NEG-C007221,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,[M-H]-,334282,334284,393.1456,7,20.0,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,7
+neg,test,1142,NEG-C007233,COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1,[M-H]-,387020,387022,434.1973,8,20.0,COC(=O)c1cc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(O)cc1,4
+neg,test,1143,NEG-C007249,COC(=O)c1ccc2c(I)[nH]nc2c1,[M-H]-,444704,444706,300.94795,15,45.0,COC(=O)c1ccc2c(I)[nH]nc2c1,7
+neg,test,1144,NEG-C007253,COC(=O)c1ccc2nc(C3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)[nH]c2c1,[M-H]-,279295,279297,409.11853,8,45.0,COC(=O)c1cc2c(cc1)nc(C1CCN(c3c4c(Cl)c[nH]c4ncn3)CC1)[nH]2,3
+neg,test,1145,NEG-C007254,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,[M-H]-,38979,38981,331.06188,9,30.0,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,7
+neg,test,1146,NEG-C007269,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,[M-H]-,462067,462069,316.08266,13,20.0,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,4
+neg,test,1147,NEG-C007280,COC(=O)c1cnc(C2CCNCC2)[nH]1,[M-H]-,4895,4897,208.10915,11,20.0,COC(=O)c1cnc(C2CCNCC2)[nH]1,4
+neg,test,1148,NEG-C007281,COC(=O)c1cnc(NC(=O)C(C)C2CC2)c(O)c1,[M-H]-,45576,45578,263.10373,3,20.0,COC(=O)c1cc(O)c(NC(=O)C(C)C2CC2)nc1,3
+neg,test,1149,NEG-C007294,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,[M-H]-,446972,446974,334.97066,6,20.0,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,3
+neg,test,1150,NEG-C007299,COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C,[M-H]-,384198,384200,491.12823,40,45.0,COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C,7
+neg,test,1151,NEG-C007308,COC(=O)c1sccc1S(=O)(=O)Nc1cc(F)ccc1F,[M-H]-,35024,35026,331.98683,41,20.0,COC(=O)c1sccc1S(=O)(=O)Nc1cc(F)ccc1F,7
+neg,test,1152,NEG-C007310,COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cnn(C)c1,[M-H]-,45176,45178,330.11833,25,20.0,COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cn(C)nc1,7
+neg,test,1153,NEG-C007319,COC(C)(C)c1nc(C)c(C(=O)O)s1,[M-H]-,442263,442265,214.05434,11,20.0,COC(C)(C)c1nc(C)c(C(=O)O)s1,4
+neg,test,1154,NEG-C007329,COC(C)CS(=O)(=O)Nc1ccc(C(=O)O)c(C)c1,[M-H]-,31031,31033,286.07547,47,20.0,COC(C)CS(=O)(=O)Nc1cc(C)c(C(=O)O)cc1,7
+neg,test,1155,NEG-C007330,COC(C)c1nc(C)c(C(=O)O)s1,[M-H]-,501580,501582,200.03869,6,15.0,COC(C)c1nc(C)c(C(=O)O)s1,7
+neg,test,1156,NEG-C007335,COC(CCC(=O)CCc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1,[M-H]-,294029,294031,359.15001,25,45.0,COC(CCC(=O)CCc1cc(O)c(O)cc1)Cc1cc(O)c(O)cc1,4
+neg,test,1157,NEG-C007337,COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1,[M-H]-,293985,293987,327.16018,27,30.0,COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1,7
+neg,test,1158,NEG-C007343,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,[M-H]-,456935,456937,327.0962,17,20.0,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,4
+neg,test,1159,NEG-C007345,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,[M-H]-,62962,62964,309.047,5,60.0,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,4
+neg,test,1160,NEG-C007350,COC(CNS(=O)(=O)Cc1cc(F)cc(F)c1)c1ccco1,[M-H]-,63386,63388,330.06171,12,20.0,COC(CNS(=O)(=O)Cc1cc(F)cc(F)c1)c1ccco1,4
+neg,test,1161,NEG-C007361,COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,[M-H]-,394569,394571,532.25902,16,45.0,COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1,15
+neg,test,1162,NEG-C007365,COC1(C(=O)O)CCN(S(=O)(=O)Cc2c(C)cccc2C)C1,[M-H]-,109706,109708,326.10677,65,20.0,COC1(C(=O)O)CCN(S(=O)(=O)Cc2c(C)cccc2C)C1,7
+neg,test,1163,NEG-C007367,COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1,[M-H]-,71939,71941,341.08128,13,20.0,COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1,7
+neg,test,1164,NEG-C007373,COC1(CC(=O)Nc2cc(C(=O)O)[nH]n2)CCC1,[M-H]-,16530,16532,252.09898,34,60.0,COC1(CC(=O)Nc2n[nH]c(C(=O)O)c2)CCC1,4
+neg,test,1165,NEG-C007374,COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O,[M-H]-,148625,148627,305.15068,26,20.0,COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O,4
+neg,test,1166,NEG-C007375,COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)C,[M-H]-,338828,338830,415.13984,111,20.0,COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(OC(C)C3(C)C)c3c2c1c(O)cc3C,4
+neg,test,1167,NEG-C007386,COC1(CNc2cc(C)nc3onc(C)c23)CCOCC1,[M-H]-,108581,108583,290.15102,8,20.0,COC1(CNc2c3c(C)noc3nc(C)c2)CCOCC1,2
+neg,test,1168,NEG-C007392,COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)OC(C)C3(C)C,[M-H]-,283977,283979,355.11871,146,20.0,COC1=C(O)c2c(O)c3c(OC(C)C3(C)C)c3c2c(c(O)cc3C)C1=O,4
+neg,test,1169,NEG-C007398,COC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1(C)C,[M-H]-,51284,51286,347.07409,48,30.0,COC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1(C)C,7
+neg,test,1170,NEG-C007416,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21,[M-H]-,517094,517096,347.09164,3,20.0,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,4
+neg,test,1171,NEG-C007421,COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,[M-H]-,165137,165139,323.11496,8,60.0,COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,3
+neg,test,1172,NEG-C007423,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,[M-H]-,403961,403963,494.28244,4,30.0,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C,13
+neg,test,1173,NEG-C007426,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1,[M-H]-,452309,452311,281.1143,9,20.0,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,7
+neg,test,1174,NEG-C007430,COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12,[M-H]-,304760,304762,443.06832,58,20.0,COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12,7
+neg,test,1175,NEG-C007434,COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1,[M-H]-,171477,171479,297.12447,15,15.0,COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1,4
+neg,test,1176,NEG-C007438,COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1,[M-H]-,53644,53646,303.1384,4,20.0,COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1,7
+neg,test,1177,NEG-C007441,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,[M-H]-,474257,474259,360.13651,17,20.0,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,7
+neg,test,1178,NEG-C007447,COCC1(CNC(=O)c2c[nH]c3ncccc23)CCNCC1,[M-H]-,148849,148851,301.167,10,20.0,COCC1(CNC(=O)c2c[nH]c3c2cccn3)CCNCC1,4
+neg,test,1179,NEG-C007455,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,[M-H]-,448131,448133,281.08914,18,60.0,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,4
+neg,test,1180,NEG-C007457,COCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,[M-H]-,27033,27035,261.09931,13,20.0,COCCC(=O)Nc1cc2c(cc1)[nH]nc2C(N)=O,4
+neg,test,1181,NEG-C007459,COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O,[M-H]-,143066,143068,319.12995,10,30.0,COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O,3
+neg,test,1182,NEG-C007480,COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,[M-H]-,90874,90876,300.09898,11,15.0,COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,7
+neg,test,1183,NEG-C007484,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,[M-H]-,230828,230830,315.17142,17,60.0,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,4
+neg,test,1184,NEG-C007486,COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O,[M-H]-,263673,263675,441.11019,13,60.0,COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O,4
+neg,test,1185,NEG-C007488,COCCN1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O,[M-H]-,100507,100509,301.13061,14,45.0,COCCN1CC(C(=O)Nc2cc3c(cc2)[nH]nc3)CC1=O,7
+neg,test,1186,NEG-C007493,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1,[M-H]-,519882,519884,318.12817,6,20.0,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,3
+neg,test,1187,NEG-C007495,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,[M-H]-,553479,553481,544.26778,20,60.0,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,9
+neg,test,1188,NEG-C007497,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,[M-H]-,52348,52350,326.12923,4,60.0,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,7
+neg,test,1189,NEG-C007505,COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1,[M-H]-,65990,65992,308.08745,15,60.0,COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1,4
+neg,test,1190,NEG-C007508,COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,[M-H]-,278304,278306,409.07984,14,60.0,COCCNC(=O)Nc1cc2c(cc1)nc(-c1cccs1)c(-c1cccs1)n2,7
+neg,test,1191,NEG-C007510,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1,[M-H]-,493908,493910,470.15553,4,20.0,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,4
+neg,test,1192,NEG-C007518,COCCNS(=O)(=O)c1ccccc1C(=O)O,[M-H]-,4156,4158,258.04417,29,60.0,COCCNS(=O)(=O)c1ccccc1C(=O)O,4
+neg,test,1193,NEG-C007539,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cnnn1C,[M-H]-,43001,43003,373.03789,16,60.0,COCCOc1c(S(=O)(=O)NC(=O)c2cnnn2C)cc(Cl)cc1,7
+neg,test,1194,NEG-C007543,COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1,[M-H]-,132071,132073,358.11569,10,20.0,COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1,4
+neg,test,1195,NEG-C007554,COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,[M-H]-,298304,298306,432.18886,22,30.0,COCCn1c(N[C@@H](CO)c2cc(OC)c(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,4
+neg,test,1196,NEG-C007555,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,[M-H]-,519751,519753,315.12851,48,60.0,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,7
+neg,test,1197,NEG-C007573,COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2,[M-H]-,46172,46174,371.04894,16,30.0,COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2,7
+neg,test,1198,NEG-C007574,COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,[M-H]-,115128,115130,316.17656,32,20.0,COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,7
+neg,test,1199,NEG-C007578,COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,[M-H]-,424398,424400,881.39918,4,20.0,COC[C@H]1C[C@@H](c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,3
+neg,test,1200,NEG-C007580,COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1,[M-H]-,391624,391626,590.19445,111,20.0,COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,4
+neg,test,1201,NEG-C007586,COCc1c(O)cc(C)cc1Oc1c(C)c2c(c(O)c1O)C(=O)OC2,[M-H]-,212162,212164,345.09798,41,60.0,COCc1c(O)cc(C)cc1Oc1c(O)c(O)c2C(=O)OCc2c1C,7
+neg,test,1202,NEG-C007589,COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(-c2ccncc2)n1,[M-H]-,334572,334574,389.16192,65,20.0,COCc1cc(=O)n(CC(=O)Nc2cc3c(cc2)CCC3)c(-c2ccncc2)n1,4
+neg,test,1203,NEG-C007608,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,[M-H]-,216256,216258,372.12328,13,20.0,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,7
+neg,test,1204,NEG-C007609,COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1,[M-H]-,177331,177333,324.1466,6,20.0,COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1,7
+neg,test,1205,NEG-C007619,COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,[M-H]-,20402,20404,315.97198,12,20.0,COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,7
+neg,test,1206,NEG-C007628,CO[C@@H]1CC[C@H](OC[C@]2(COC(=O)c3ccc(C)[nH]3)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]4CC=C(C)[C@@H](C5=C(O)C(=O)OC5O)[C@]4(C)CC[C@@H]32)O[C@H]1C,[M-H]-,418284,418286,698.35459,8,20.0,CO[C@@H]1CC[C@H](OC[C@]2(COC(=O)c3ccc(C)[nH]3)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]4CC=C(C)[C@@H](C5=C(O)C(=O)OC5O)[C@]4(C)CC[C@@H]32)O[C@H]1C,7
+neg,test,1207,NEG-C007637,CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4[nH]c5ccccc5c4/C=C\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O,[M-H]-,412497,412499,581.24056,9,45.0,CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4c(/C=C\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O)c1ccccc1[nH]4,3
+neg,test,1208,NEG-C007642,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,[M-H]-,455660,455662,286.166,15,30.0,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,7
+neg,test,1209,NEG-C007647,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,[M-H]-,421739,421741,821.39785,5,20.0,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,15
+neg,test,1210,NEG-C007652,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,[M-H]-,411802,411804,615.33994,65,20.0,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,4
+neg,test,1211,NEG-C007658,CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O,[M-H]-,421802,421804,768.43284,9,20.0,CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O,3
+neg,test,1212,NEG-C007668,COc1c(-c2ccccc2)cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)c1O,[M-H]-,376446,376448,467.13476,32,20.0,COc1c(O)c(-c2ccccc2)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1-c1ccccc1,4
+neg,test,1213,NEG-C007675,COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCCF,[M-H]-,14032,14034,324.01142,59,20.0,COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCCF,4
+neg,test,1214,NEG-C007682,COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O,[M-H]-,387726,387728,469.18679,10,20.0,COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(/C=C/C(C)=O)cc(C)cc2O)c1C(=O)O,4
+neg,test,1215,NEG-C007700,COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C,[M-H]-,243256,243258,437.10783,16,20.0,COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C,8
+neg,test,1216,NEG-C007726,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,[M-H]-,367789,367791,409.16566,11,20.0,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,7
+neg,test,1217,NEG-C007731,COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2O,[M-H]-,13851,13853,239.05611,40,30.0,COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2O,7
+neg,test,1218,NEG-C007736,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,[M-H]-,316705,316707,384.14526,5,30.0,COc1c(O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC,4
+neg,test,1219,NEG-C007742,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,[M-H]-,461020,461022,299.05611,149,20.0,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,15
+neg,test,1220,NEG-C007766,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,[M-H]-,354175,354177,491.1195,44,45.0,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,7
+neg,test,1221,NEG-C007774,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2,[M-H]-,382086,382088,461.21809,44,60.0,COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C(C(C)(C)O)C1(C)CCC(=O)O)O2,4
+neg,test,1222,NEG-C007775,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC(O)C(C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2,[M-H]-,382061,382063,461.21809,4,45.0,COc1c2C(=O)OCc2c(C)c2c1C[C@@H]1[C@@](C)(CCC(=O)O)C(C(C)(C)O)C(O)C[C@]1(C)O2,4
+neg,test,1223,NEG-C007776,COc1c2c(c(O)c3c(=O)c4c(OC)c(OS(=O)(=O)O)ccc4oc13)C1CCCC(C)(O2)O1,[M-H]-,309497,309499,479.06536,60,60.0,COc1c2oc3c(c(OC)c(OS(=O)(=O)O)cc3)c(=O)c2c(O)c2c1OC1(C)CCCC2O1,7
+neg,test,1224,NEG-C007779,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2,[M-H]-,543445,543447,357.17075,17,20.0,COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1,4
+neg,test,1225,NEG-C007780,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1,[M-H]-,543443,543445,357.17075,5,30.0,COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC,4
+neg,test,1226,NEG-C007783,COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O,[M-H]-,148189,148191,289.15577,53,60.0,COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O,7
+neg,test,1227,NEG-C007785,COc1cc(-c2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1,[M-H]-,413930,413932,717.20362,115,20.0,COc1cc(-c2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1,7
+neg,test,1228,NEG-C007794,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,[M-H]-,460989,460991,299.05611,26,60.0,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,4
+neg,test,1229,NEG-C007803,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,[M-H]-,205413,205415,359.07724,4,30.0,COc1cc(-c2coc3c(c(O)c(OC)c(O)c3)c2=O)cc(O)c1OC,3
+neg,test,1230,NEG-C007806,COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC,[M-H]-,367738,367740,521.13006,5,30.0,COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC,4
+neg,test,1231,NEG-C007810,COc1cc(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc(OC)c1OC,[M-H]-,260755,260757,413.14013,4,30.0,COc1cc(-c2nnc3sc(-c4n[nH]c(CC(C)C)c4)nn23)cc(OC)c1OC,4
+neg,test,1232,NEG-C007823,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,[M-H]-,497477,497479,623.16176,20,45.0,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,10
+neg,test,1233,NEG-C007830,COc1cc(/C(C)=C/C(C)CC(=O)O)oc(=O)c1C,[M-H]-,72732,72734,265.10815,10,60.0,COc1c(C)c(=O)oc(/C(C)=C/C(C)CC(=O)O)c1,4
+neg,test,1234,NEG-C007851,COc1cc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,[M-H]-,345458,345460,517.15628,23,60.0,COc1c(O)ccc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)c1,4
+neg,test,1235,NEG-C007859,COc1cc(/C=C/C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,403671,403673,623.19814,15,20.0,COc1cc(/C=C/C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,test,1236,NEG-C007877,COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,319268,319270,419.13476,14,60.0,COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,3
+neg,test,1237,NEG-C007878,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O,[M-H]-,319238,319240,419.13476,11,60.0,COc1c(O)ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1,3
+neg,test,1238,NEG-C007885,COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C,[M-H]-,217171,217173,327.11727,10,20.0,COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C,6
+neg,test,1239,NEG-C007890,COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C,[M-H]-,228015,228017,328.16667,7,45.0,COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C,3
+neg,test,1240,NEG-C007892,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,[M-H]-,551991,551993,456.17289,7,15.0,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,4
+neg,test,1241,NEG-C007916,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,[M-H]-,464015,464017,337.12275,8,20.0,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,3
+neg,test,1242,NEG-C007928,COc1cc(C(=O)NCCO)ccc1O,[M-H]-,4016,4018,210.07718,11,20.0,COc1cc(C(=O)NCCO)ccc1O,4
+neg,test,1243,NEG-C007931,COc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)ccc1C,[M-H]-,93716,93718,319.0758,14,20.0,COc1c(C)ccc(C(=O)NCc2nc(C)c(C(=O)O)s2)c1,4
+neg,test,1244,NEG-C007934,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC,[M-H]-,540096,540098,358.166,7,20.0,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,7
+neg,test,1245,NEG-C007938,COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC,[M-H]-,311768,311770,438.12415,15,45.0,COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC,7
+neg,test,1246,NEG-C007940,COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC,[M-H]-,328969,328971,438.08622,32,45.0,COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC,7
+neg,test,1247,NEG-C007944,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,[M-H]-,281009,281011,336.12413,74,60.0,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,7
+neg,test,1248,NEG-C007946,COc1cc(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)cc(OC)c1C,[M-H]-,292681,292683,371.16125,36,45.0,COc1cc(C(=O)Nc2cc(OCC(=O)N(C)C)ccc2)cc(OC)c1C,7
+neg,test,1249,NEG-C007949,COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC,[M-H]-,66768,66770,307.0758,10,45.0,COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC,4
+neg,test,1250,NEG-C007951,COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC,[M-H]-,249685,249687,384.10235,17,60.0,COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC,7
+neg,test,1251,NEG-C007952,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,[M-H]-,517948,517950,317.1143,17,30.0,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,7
+neg,test,1252,NEG-C007953,COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC,[M-H]-,292760,292762,403.13332,3,20.0,COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC,6
+neg,test,1253,NEG-C007954,COc1cc(C(=O)O)c2ccccc2n1,[M-H]-,21096,21098,202.05097,29,20.0,COc1nc2ccccc2c(C(=O)O)c1,3
+neg,test,1254,NEG-C007970,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,[M-H]-,268020,268022,378.15583,31,60.0,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,4
+neg,test,1255,NEG-C007978,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O,[M-H]-,388416,388418,583.16684,4,20.0,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O,4
+neg,test,1256,NEG-C007984,COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC,[M-H]-,386484,386486,535.17691,11,20.0,COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2)cc(OC)c1OC,9
+neg,test,1257,NEG-C007996,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,[M-H]-,551607,551609,537.19775,32,20.0,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,4
+neg,test,1258,NEG-C008000,COc1cc(C)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2O)c(OC)c1,[M-H]-,424940,424942,887.42233,7,60.0,COc1cc(OC)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2O)c(C)c1,3
+neg,test,1259,NEG-C008010,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,[M-H]-,520461,520463,338.10677,53,20.0,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,4
+neg,test,1260,NEG-C008016,COc1cc(C)c(S(=O)(=O)Nc2cn[nH]c2C)cc1C,[M-H]-,47076,47078,294.09179,30,60.0,COc1c(C)cc(S(=O)(=O)Nc2c(C)[nH]nc2)c(C)c1,4
+neg,test,1261,NEG-C008026,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O,[M-H]-,549256,549258,444.15832,15,20.0,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,4
+neg,test,1262,NEG-C008027,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C,[M-H]-,494973,494975,465.16672,12,20.0,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,7
+neg,test,1263,NEG-C008031,COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O,[M-H]-,399946,399948,609.18249,69,20.0,COc1c(O)ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)c1,3
+neg,test,1264,NEG-C008037,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,[M-H]-,393303,393305,545.16645,71,60.0,COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3OC)C2CO)c1,9
+neg,test,1265,NEG-C008038,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC[C@H]4O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3C2CO)ccc1O,[M-H]-,406522,406524,619.20323,49,60.0,COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)OC[C@H]4O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)C2CO)c1,4
+neg,test,1266,NEG-C008045,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O,[M-H]-,309853,309855,399.10854,150,60.0,COc1cc(C2c3cc4c(OCO4)c(O)c3CC3COC(=O)C32)cc(OC)c1O,7
+neg,test,1267,NEG-C008046,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC,[M-H]-,335145,335147,413.12419,29,20.0,COc1cc(C2c3cc4c(OCO4)c(O)c3CC3COC(=O)C32)cc(OC)c1OC,4
+neg,test,1268,NEG-C008053,COc1cc(CC(CO)c2cc(CCCO)cc(OC)c2O)ccc1O,[M-H]-,297384,297386,361.16566,16,20.0,COc1cc(CC(CO)c2cc(CCCO)cc(OC)c2O)ccc1O,4
+neg,test,1269,NEG-C008054,COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)c2cc(/C=C/CO)cc(OC)c2O)ccc1O,[M-H]-,388847,388849,521.20284,13,20.0,COc1c(O)ccc(CC(COC2OC(CO)C(O)C(O)C2O)c2c(O)c(OC)cc(/C=C/CO)c2)c1,4
+neg,test,1270,NEG-C008057,COc1cc(CC2COC(=O)C2(O)Cc2ccc(O)c(OC)c2)ccc1O,[M-H]-,288425,288427,373.12928,35,30.0,COc1c(O)ccc(CC2COC(=O)C2(O)Cc2cc(OC)c(O)cc2)c1,4
+neg,test,1271,NEG-C008060,COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,[M-H]-,388835,388837,521.20284,6,20.0,COc1c(O)ccc(CC2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,6
+neg,test,1272,NEG-C008063,COc1cc(CCC(=O)CCCCc2ccc(O)c(O)c2)cc(O)c1O,[M-H]-,294044,294046,359.15001,36,45.0,COc1cc(CCC(=O)CCCCc2cc(O)c(O)cc2)cc(O)c1O,4
+neg,test,1273,NEG-C008065,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1,[M-H]-,492058,492060,388.16667,30,30.0,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,4
+neg,test,1274,NEG-C008075,COc1cc(CNC(=O)c2cc(F)ccc2F)ccc1C(=O)O,[M-H]-,118940,118942,320.07399,42,20.0,COc1c(C(=O)O)ccc(CNC(=O)c2c(F)ccc(F)c2)c1,7
+neg,test,1275,NEG-C008081,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O,[M-H]-,461029,461031,299.05611,44,20.0,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,4
+neg,test,1276,NEG-C008084,COc1cc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,[M-H]-,288436,288438,373.12928,65,20.0,COc1cc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,4
+neg,test,1277,NEG-C008087,COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,[M-H]-,288443,288445,373.12928,33,30.0,COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,7
+neg,test,1278,NEG-C008094,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1,[M-H]-,205830,205832,355.09673,13,20.0,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1,3
+neg,test,1279,NEG-C008107,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1,[M-H]-,472696,472698,386.10925,19,60.0,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,4
+neg,test,1280,NEG-C008110,COc1cc(F)ccc1N1CCN(C(=O)c2ccc3[nH]c(=O)n(C)c3c2)CC1,[M-H]-,284611,284613,383.15249,22,60.0,COc1c(N2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)ccc(F)c1,4
+neg,test,1281,NEG-C008111,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,[M-H]-,287323,287325,385.14051,32,20.0,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,4
+neg,test,1282,NEG-C008115,COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1,[M-H]-,387986,387988,536.20855,26,45.0,COc1c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]cnc3n2)ccc(N2CCC(O)CC2)c1,4
+neg,test,1283,NEG-C008120,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,[M-H]-,545526,545528,503.12738,38,60.0,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,7
+neg,test,1284,NEG-C008121,COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1,[M-H]-,339264,339266,487.15693,49,20.0,COc1c(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,4
+neg,test,1285,NEG-C008122,COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC,[M-H]-,336451,336453,440.14632,21,20.0,COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC,4
+neg,test,1286,NEG-C008123,COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,[M-H]-,64920,64922,260.09283,11,20.0,COc1c(C(=O)O)ccc(NC(=O)C2CC=CC2)c1,7
+neg,test,1287,NEG-C008124,COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl,[M-H]-,141516,141518,340.09572,17,60.0,COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl,7
+neg,test,1288,NEG-C008134,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,[M-H]-,223076,223078,346.11185,6,20.0,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,4
+neg,test,1289,NEG-C008143,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl,[M-H]-,470802,470804,368.13826,13,20.0,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,7
+neg,test,1290,NEG-C008153,COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1,[M-H]-,339732,339734,394.17723,31,20.0,COc1cc(OC)cc(NC(=O)Nc2cc3c(cc2)N(C(=O)C2CC2)CCC3)c1,4
+neg,test,1291,NEG-C008168,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,[M-H]-,457141,457143,336.0579,12,30.0,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,7
+neg,test,1292,NEG-C008173,COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1,[M-H]-,353967,353969,467.13947,4,20.0,COc1cc(NS(=O)(=O)c2c(OC)ccc(-c3c4nc(C)cc(C)n4nc3)c2)cc(OC)c1,1
+neg,test,1293,NEG-C008178,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,[M-H]-,13723,13725,279.05574,15,20.0,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1,5
+neg,test,1294,NEG-C008186,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC,[M-H]-,528243,528245,387.03498,22,20.0,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,4
+neg,test,1295,NEG-C008191,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,[M-H]-,390589,390591,517.10843,84,20.0,COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1,7
+neg,test,1296,NEG-C008192,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,[M-H]-,167715,167717,310.11971,22,20.0,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,7
+neg,test,1297,NEG-C008209,COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O,[M-H]-,101727,101729,325.09289,16,60.0,COc1c(C2OC(=O)C(C)(O)C2O)cc(CCC(=O)O)c(O)c1,4
+neg,test,1298,NEG-C008213,COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1,[M-H]-,129241,129243,319.08233,150,20.0,COc1cc(CO)c(Oc2cc(C)cc(O)c2C(=O)O)c(O)c1,4
+neg,test,1299,NEG-C008214,COc1cc(O)c2c(=O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(-c3ccc(O)cc3)oc2c1,[M-H]-,408118,408120,551.09837,7,20.0,COc1cc(O)c2c(=O)c(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(-c3ccc(O)cc3)oc2c1,4
+neg,test,1300,NEG-C008217,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1,[M-H]-,160571,160573,313.07176,49,60.0,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1,7
+neg,test,1301,NEG-C008220,COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,[M-H]-,413965,413967,751.2091,21,60.0,COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,7
+neg,test,1302,NEG-C008227,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1,[M-H]-,393890,393892,609.14611,21,60.0,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3cc(O)c(O)cc3)oc2c1,4
+neg,test,1303,NEG-C008238,COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1,[M-H]-,39677,39679,299.03279,40,60.0,COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1,4
+neg,test,1304,NEG-C008243,COc1cc(O)c2c(c1)C1(OC2=O)C(C)=CC(=O)C1O,[M-H]-,58498,58500,275.05611,37,20.0,COc1cc2c(C(=O)OC23C(C)=CC(=O)C3O)c(O)c1,4
+neg,test,1305,NEG-C008259,COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,[M-H]-,218149,218151,407.1096,21,20.0,COc1c(C(=O)O[C@H]2[C@@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)cc(O)c1,4
+neg,test,1306,NEG-C008262,COc1cc(O)cc(CCc2cccc(O)c2)c1,[M-H]-,94669,94671,243.10267,3,20.0,COc1cc(CCc2cc(O)ccc2)cc(O)c1,3
+neg,test,1307,NEG-C008268,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC,[M-H]-,481072,481074,463.14571,32,20.0,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,4
+neg,test,1308,NEG-C008308,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,[M-H]-,344485,344487,446.17552,6,30.0,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,3
+neg,test,1309,NEG-C008310,COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,[M-H]-,92630,92632,342.1071,3,20.0,COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,6
+neg,test,1310,NEG-C008317,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,[M-H]-,483482,483484,369.1456,14,45.0,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,7
+neg,test,1311,NEG-C008319,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1,[M-H]-,125297,125299,300.08775,22,45.0,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1,4
+neg,test,1312,NEG-C008343,COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,[M-H]-,365783,365785,479.13947,5,20.0,COc1c(NC(=O)NC(C)c2nccs2)ccc(Oc2c3cc(OC)c(OC)cc3ncc2)c1,4
+neg,test,1313,NEG-C008347,COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl,[M-H]-,39574,39576,311.02627,3,20.0,COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl,7
+neg,test,1314,NEG-C008353,COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,[M-H]-,122232,122234,301.07176,21,20.0,COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,7
+neg,test,1315,NEG-C008367,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,411288,411290,681.24001,7,20.0,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1,3
+neg,test,1316,NEG-C008376,COc1cc2[nH]c(CSCC(=O)N[C@H](C(=O)O)C(C)C)nc(=O)c2cc1OC,[M-H]-,228797,228799,408.12348,46,60.0,COc1c(OC)cc2c(=O)nc(CSCC(=O)N[C@H](C(=O)O)C(C)C)[nH]c2c1,4
+neg,test,1317,NEG-C008380,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,[M-H]-,495182,495184,567.13554,60,20.0,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,7
+neg,test,1318,NEG-C008392,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,[M-H]-,485597,485599,379.08233,49,30.0,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,7
+neg,test,1319,NEG-C008393,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,[M-H]-,413727,413729,631.23736,30,60.0,COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1,7
+neg,test,1320,NEG-C008398,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O,[M-H]-,553595,553597,528.26029,150,20.0,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,7
+neg,test,1321,NEG-C008399,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,[M-H]-,497046,497048,437.23335,7,45.0,COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1,0
+neg,test,1322,NEG-C008402,COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2,[M-H]-,388134,388136,483.21368,3,20.0,COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(N[C@H](C(=O)O)C(C)C)ccc1-2,0
+neg,test,1323,NEG-C008417,COc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](CO)[C@H](CO)C2,[M-H]-,260992,260994,345.13436,12,20.0,COc1c(O)cc2c(c1)C[C@@H](CO)[C@H](CO)[C@H]2c1cc(O)c(O)cc1,3
+neg,test,1324,NEG-C008418,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2,[M-H]-,551622,551624,537.19775,7,20.0,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,2
+neg,test,1325,NEG-C008435,COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2,[M-H]-,223133,223135,330.1347,19,60.0,COc1c(OC)cc2CN(C(C)c3ccc(C(=O)O)o3)CCc2c1,4
+neg,test,1326,NEG-C008450,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC,[M-H]-,492749,492751,441.19436,62,20.0,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,4
+neg,test,1327,NEG-C008464,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,[M-H]-,306439,306441,425.10221,4,15.0,COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O,6
+neg,test,1328,NEG-C008467,COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC,[M-H]-,410153,410155,561.17796,31,60.0,COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC,4
+neg,test,1329,NEG-C008478,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC,[M-H]-,330498,330500,372.13537,9,20.0,COc1c(OC)cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2c1,7
+neg,test,1330,NEG-C008488,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC,[M-H]-,160715,160717,329.06668,11,20.0,COc1c(OC)c(O)c2c(=O)cc(-c3cc(O)c(O)cc3)oc2c1,4
+neg,test,1331,NEG-C008498,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,[M-H]-,550578,550580,423.18131,25,20.0,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,4
+neg,test,1332,NEG-C008500,COc1cc2occc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCC(=O)O,[M-H]-,226519,226521,397.11402,17,60.0,COc1c(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2c1,4
+neg,test,1333,NEG-C008502,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl,[M-H]-,527095,527097,415.99358,9,20.0,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,7
+neg,test,1334,NEG-C008504,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1,[M-H]-,469220,469222,327.14627,49,20.0,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,7
+neg,test,1335,NEG-C008505,COc1cc[nH]c(=O)c1C(=O)O,[M-H]-,433611,433613,168.03023,36,20.0,COc1c(C(=O)O)c(=O)[nH]cc1,4
+neg,test,1336,NEG-C008511,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C,[M-H]-,190619,190621,380.12857,61,20.0,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C,4
+neg,test,1337,NEG-C008515,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1,[M-H]-,461059,461061,299.05611,23,30.0,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,7
+neg,test,1338,NEG-C008518,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC,[M-H]-,205341,205343,343.08233,31,20.0,COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1,9
+neg,test,1339,NEG-C008521,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M-H]-,547111,547113,475.12459,11,60.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,4
+neg,test,1340,NEG-C008524,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,[M-H]-,399323,399325,591.17193,24,30.0,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,4
+neg,test,1341,NEG-C008540,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,[M-H]-,466106,466108,308.10406,13,20.0,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,2
+neg,test,1342,NEG-C008541,COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1,[M-H]-,363466,363468,446.13893,131,20.0,COc1ccc(-c2cc(N3CCC(C(=O)Nc4c(C#N)ccc(Cl)c4)CC3)ncn2)cc1,7
+neg,test,1343,NEG-C008547,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1,[M-H]-,376820,376822,442.18846,24,60.0,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1,6
+neg,test,1344,NEG-C008548,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1,[M-H]-,481970,481972,441.06967,12,45.0,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,3
+neg,test,1345,NEG-C008576,COc1ccc(-c2cncc(C(=O)O)c2)cc1,[M-H]-,37443,37445,228.06662,21,20.0,COc1ccc(-c2cc(C(=O)O)cnc2)cc1,4
+neg,test,1346,NEG-C008580,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,[M-H]-,461105,461107,299.05611,31,45.0,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,7
+neg,test,1347,NEG-C008583,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O,[M-H]-,117947,117949,283.0612,118,20.0,COc1c(O)cc(-c2coc3c(ccc(O)c3)c2=O)cc1,7
+neg,test,1348,NEG-C008587,COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1,[M-H]-,37179,37181,304.02199,3,60.0,COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1,3
+neg,test,1349,NEG-C008614,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,[M-H]-,352283,352285,417.18446,6,60.0,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,3
+neg,test,1350,NEG-C008620,COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1,[M-H]-,143812,143814,347.11834,14,20.0,COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1,4
+neg,test,1351,NEG-C008621,COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1,[M-H]-,354093,354095,495.12786,15,20.0,COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1,0
+neg,test,1352,NEG-C008622,COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC,[M-H]-,352865,352867,480.13471,41,20.0,COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC,4
+neg,test,1353,NEG-C008626,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,[M-H]-,393249,393251,513.17662,150,20.0,COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,4
+neg,test,1354,NEG-C008627,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,[M-H]-,498790,498792,659.23453,65,60.0,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,7
+neg,test,1355,NEG-C008646,COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1,[M-H]-,378767,378769,451.1697,5,60.0,COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1,4
+neg,test,1356,NEG-C008656,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O,[M-H]-,486435,486437,447.09329,10,20.0,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,7
+neg,test,1357,NEG-C008661,COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O,[M-H]-,88701,88703,257.08193,28,20.0,COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)cc1,4
+neg,test,1358,NEG-C008664,COc1ccc(/C=C\C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,[M-H]-,144642,144644,355.10346,13,20.0,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(/C=C\C(=O)O)cc1,4
+neg,test,1359,NEG-C008666,COc1ccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c(OC)c1,[M-H]-,144145,144147,331.14118,18,30.0,COc1cc(OC)c(/C=N/NC(=O)CCC2C(=O)NN=C2C)cc1,7
+neg,test,1360,NEG-C008673,COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O,[M-H]-,376741,376743,462.1493,6,60.0,COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O,3
+neg,test,1361,NEG-C008676,COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1,[M-H]-,279021,279023,492.98969,9,60.0,COc1c(CSCc2ccco2)cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1,4
+neg,test,1362,NEG-C008677,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,[M-H]-,468292,468294,405.05678,4,20.0,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,4
+neg,test,1363,NEG-C008682,COc1ccc(Br)c(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,[M-H]-,83031,83033,372.01016,24,30.0,COc1cc(C(=O)Nc2cccc(-c3n[nH]nn3)c2)c(Br)cc1,4
+neg,test,1364,NEG-C008685,COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1,[M-H]-,254631,254633,327.1238,9,30.0,COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1,4
+neg,test,1365,NEG-C008686,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,[M-H]-,395362,395364,493.24564,9,60.0,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(COCC4)c(=O)[nH]3)CC3CC3)CC2)cc1,4
+neg,test,1366,NEG-C008692,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,[M-H]-,509144,509146,299.06082,19,60.0,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,15
+neg,test,1367,NEG-C008695,COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)c(O)c1,[M-H]-,100840,100842,333.10269,60,20.0,COc1cc(O)c(C(=O)N2CCN(c3nnc(C)s3)CC2)cc1,4
+neg,test,1368,NEG-C008699,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1,[M-H]-,523381,523383,354.12078,8,20.0,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,7
+neg,test,1369,NEG-C008701,COc1ccc(C(=O)NC(C)C(C)C(=O)O)c(F)c1,[M-H]-,45282,45284,268.09906,11,60.0,COc1cc(F)c(C(=O)NC(C)C(C)C(=O)O)cc1,4
+neg,test,1370,NEG-C008709,COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1,[M-H]-,339138,339140,415.16747,6,20.0,COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1,7
+neg,test,1371,NEG-C008711,COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC,[M-H]-,259246,259248,341.15068,5,60.0,COc1c(OC)cc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1,7
+neg,test,1372,NEG-C008727,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,[M-H]-,473054,473056,321.1357,12,20.0,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,3
+neg,test,1373,NEG-C008748,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1cncc(F)c1,[M-H]-,37036,37038,325.02999,50,60.0,COc1c(NS(=O)(=O)c2cncc(F)c2)cc(C(=O)O)cc1,7
+neg,test,1374,NEG-C008749,COc1ccc(C(=O)O)cc1Oc1cc(C=O)ccc1O,[M-H]-,84784,84786,287.05611,28,30.0,COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)O)cc1,4
+neg,test,1375,NEG-C008766,COc1ccc(C(C)Nc2ncnc3sccc23)cc1,[M-H]-,90985,90987,284.08631,3,20.0,COc1ccc(C(C)Nc2c3ccsc3ncn2)cc1,4
+neg,test,1376,NEG-C008767,COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1,[M-H]-,352057,352059,475.15986,12,30.0,COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1,4
+neg,test,1377,NEG-C008770,COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1,[M-H]-,317462,317464,335.1765,8,20.0,COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1,4
+neg,test,1378,NEG-C008771,COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1,[M-H]-,402243,402245,495.20378,46,30.0,COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1,7
+neg,test,1379,NEG-C008782,COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1,[M-H]-,375605,375607,399.17142,11,45.0,COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1,4
+neg,test,1380,NEG-C008809,COc1ccc(C)cc1NS(=O)(=O)CCOc1ccccc1,[M-H]-,140941,140943,320.0962,3,20.0,COc1ccc(C)cc1NS(=O)(=O)CCOc1ccccc1,0
+neg,test,1381,NEG-C008817,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,[M-H]-,470791,470793,320.15035,4,20.0,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,7
+neg,test,1382,NEG-C008819,COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1,[M-H]-,410568,410570,568.25654,10,20.0,COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1,4
+neg,test,1383,NEG-C008820,COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,[M-H]-,377275,377277,433.1769,5,20.0,COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,4
+neg,test,1384,NEG-C008825,COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1,[M-H]-,246706,246708,353.1143,13,15.0,COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1,4
+neg,test,1385,NEG-C008828,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1,[M-H]-,390852,390854,421.15577,5,15.0,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1,3
+neg,test,1386,NEG-C008835,COc1ccc(C2C(C(=O)O)C(C(=O)O)C2c2ccc(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,[M-H]-,411092,411094,711.21419,45,20.0,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C2C(C(=O)O)C(C(=O)O)C2c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc2)cc1,4
+neg,test,1387,NEG-C008838,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,[M-H]-,553051,553053,476.20786,15,60.0,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,7
+neg,test,1388,NEG-C008842,COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1,[M-H]-,245043,245045,326.09533,11,20.0,COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1,7
+neg,test,1389,NEG-C008849,COc1ccc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC,[M-H]-,354941,354943,406.17723,4,20.0,COc1c(OC)cc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1,4
+neg,test,1390,NEG-C008853,COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1,[M-H]-,129022,129024,271.09758,11,20.0,COc1cc(O)c(C2COc3c(ccc(O)c3)C2)cc1,4
+neg,test,1391,NEG-C008863,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1,[M-H]-,329404,329406,437.06352,31,60.0,COc1ccc(C2c3c([nH]c(=O)s3)SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1,7
+neg,test,1392,NEG-C008868,COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC,[M-H]-,152105,152107,308.15035,3,60.0,COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC,4
+neg,test,1393,NEG-C008872,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,[M-H]-,217885,217887,327.13503,25,20.0,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,4
+neg,test,1394,NEG-C008877,COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1,[M-H]-,377392,377394,429.19322,4,20.0,COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1,1
+neg,test,1395,NEG-C008886,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,[M-H]-,488295,488297,385.1769,59,60.0,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,15
+neg,test,1396,NEG-C008888,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,[M-H]-,217413,217415,311.14012,12,60.0,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,4
+neg,test,1397,NEG-C008890,COc1ccc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1OC,[M-H]-,233989,233991,358.18846,5,20.0,COc1c(OC)cc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1,4
+neg,test,1398,NEG-C008892,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,[M-H]-,450344,450346,236.09283,17,30.0,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,4
+neg,test,1399,NEG-C008894,COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,[M-H]-,249214,249216,320.14045,54,20.0,COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,7
+neg,test,1400,NEG-C008898,COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1,[M-H]-,262479,262481,388.13365,15,20.0,COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1,5
+neg,test,1401,NEG-C008922,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,[M-H]-,250893,250895,324.12413,40,20.0,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,7
+neg,test,1402,NEG-C008929,COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1,[M-H]-,295156,295158,418.12646,40,20.0,COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1,4
+neg,test,1403,NEG-C008933,COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1,[M-H]-,377243,377245,449.15405,107,30.0,COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1,4
+neg,test,1404,NEG-C008937,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,[M-H]-,494807,494809,477.15797,12,20.0,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,7
+neg,test,1405,NEG-C008938,COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,[M-H]-,349385,349387,431.11834,23,60.0,COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,4
+neg,test,1406,NEG-C008940,COc1ccc(CN(C)C(=O)c2ccc(C(=O)O)s2)c(OC)c1,[M-H]-,132978,132980,334.07547,19,15.0,COc1cc(OC)c(CN(C)C(=O)c2ccc(C(=O)O)s2)cc1,4
+neg,test,1407,NEG-C008952,COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1,[M-H]-,146034,146036,366.11292,7,20.0,COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1,0
+neg,test,1408,NEG-C008956,COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC,[M-H]-,152580,152582,307.16633,5,20.0,COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC,3
+neg,test,1409,NEG-C008960,COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,[M-H]-,350201,350203,446.12923,6,20.0,COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1,3
+neg,test,1410,NEG-C008968,COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1,[M-H]-,124461,124463,344.07105,43,60.0,COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1,7
+neg,test,1411,NEG-C008981,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O,[M-H]-,507062,507064,324.02151,6,15.0,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,3
+neg,test,1412,NEG-C008983,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1,[M-H]-,83319,83321,316.03168,6,20.0,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1,4
+neg,test,1413,NEG-C008988,COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1,[M-H]-,125875,125877,360.08689,10,30.0,COc1c(C(=O)Nc2nnc(-c3ccnn3C(C)C)o2)cc(Cl)cc1,7
+neg,test,1414,NEG-C008997,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,[M-H]-,205957,205959,419.05863,4,20.0,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,4
+neg,test,1415,NEG-C009007,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,[M-H]-,212710,212712,437.06919,5,20.0,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,4
+neg,test,1416,NEG-C009010,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1,[M-H]-,538757,538759,447.08993,8,20.0,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,3
+neg,test,1417,NEG-C009013,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,[M-H]-,460582,460584,358.02634,45,20.0,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,7
+neg,test,1418,NEG-C009023,COc1ccc(F)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,[M-H]-,119244,119246,311.09498,9,20.0,COc1c(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc(F)cc1,6
+neg,test,1419,NEG-C009029,COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1,[M-H]-,161958,161960,377.04354,64,20.0,COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1,4
+neg,test,1420,NEG-C009033,COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1,[M-H]-,283256,283258,379.12342,8,45.0,COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1,7
+neg,test,1421,NEG-C009053,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC,[M-H]-,475843,475845,360.1565,8,60.0,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,7
+neg,test,1422,NEG-C009055,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,[M-H]-,365348,365350,387.17142,19,60.0,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,7
+neg,test,1423,NEG-C009058,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,[M-H]-,481861,481863,317.12955,8,20.0,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,4
+neg,test,1424,NEG-C009060,COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1,[M-H]-,375221,375223,472.14488,126,20.0,COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1,4
+neg,test,1425,NEG-C009063,COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,[M-H]-,191978,191980,304.15543,11,20.0,COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,7
+neg,test,1426,NEG-C009066,COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1,[M-H]-,350858,350860,482.13038,4,20.0,COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1,3
+neg,test,1427,NEG-C009070,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1,[M-H]-,176351,176353,328.13028,24,20.0,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1,7
+neg,test,1428,NEG-C009075,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,[M-H]-,252671,252673,323.14012,24,20.0,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,4
+neg,test,1429,NEG-C009081,COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl,[M-H]-,354428,354430,455.1314,20,20.0,COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl,12
+neg,test,1430,NEG-C009084,COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl,[M-H]-,348928,348930,480.09026,17,15.0,COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl,7
+neg,test,1431,NEG-C009092,COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC,[M-H]-,258275,258277,424.1602,5,20.0,COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC,2
+neg,test,1432,NEG-C009095,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,[M-H]-,369317,369319,439.21509,3,20.0,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,0
+neg,test,1433,NEG-C009112,COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1,[M-H]-,368330,368332,432.20411,7,20.0,COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1,4
+neg,test,1434,NEG-C009118,COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,[M-H]-,203388,203390,345.10562,7,20.0,COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,4
+neg,test,1435,NEG-C009121,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,[M-H]-,517958,517960,317.1143,148,20.0,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,7
+neg,test,1436,NEG-C009126,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,[M-H]-,350519,350521,450.13384,19,20.0,COc1cc(C(=O)Nc2ncc(Cl)cc2)c(NC(=O)c2ccc(C(=N)N(C)C)cc2)cc1,15
+neg,test,1437,NEG-C009136,COc1ccc(NC(=O)c2csc3c2CCCC3)cc1NS(C)(=O)=O,[M-H]-,180484,180486,379.07917,7,20.0,COc1c(NS(C)(=O)=O)cc(NC(=O)c2csc3c2CCCC3)cc1,4
+neg,test,1438,NEG-C009166,COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nncn3C)n2)cc1,[M-H]-,283730,283732,435.13572,14,60.0,COc1ccc(Nc2nc(Sc3nncn3C)nc(Nc3ccc(OC)cc3)n2)cc1,7
+neg,test,1439,NEG-C009178,COc1ccc(OC(F)(F)F)c(C(=O)O)c1,[M-H]-,444639,444641,235.02237,12,15.0,COc1cc(C(=O)O)c(OC(F)(F)F)cc1,7
+neg,test,1440,NEG-C009182,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1,[M-H]-,364758,364760,416.16158,7,30.0,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1,3
+neg,test,1441,NEG-C009200,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,[M-H]-,451226,451228,327.02118,46,60.0,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,7
+neg,test,1442,NEG-C009216,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,[M-H]-,378982,378984,447.20378,13,30.0,COc1c2cc(C(=O)N[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)n(C)c2c(OC)cc1,7
+neg,test,1443,NEG-C009223,COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1,[M-H]-,202747,202749,324.08775,19,45.0,COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1,7
+neg,test,1444,NEG-C009225,COc1ccc(OCC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1,[M-H]-,308684,308686,379.11219,15,20.0,COc1ccc(OCC(=O)Nc2ccc(SCc3cnccc3)cc2)cc1,4
+neg,test,1445,NEG-C009231,COc1ccc(OCc2noc(CNC(=O)c3cc(C)oc3C)n2)cc1,[M-H]-,214054,214056,356.1252,8,20.0,COc1ccc(OCc2noc(CNC(=O)c3c(C)oc(C)c3)n2)cc1,3
+neg,test,1446,NEG-C009232,COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1,[M-H]-,62782,62784,353.99002,15,30.0,COc1ccc(OP(C)(=O)Nc2cc(Br)ccc2)cc1,7
+neg,test,1447,NEG-C009238,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1,[M-H]-,307949,307951,448.06271,24,20.0,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1,4
+neg,test,1448,NEG-C009244,COc1ccc(S(=O)(=O)N(C)Cc2ccco2)c(CC(=O)O)c1,[M-H]-,97973,97975,338.07038,5,60.0,COc1cc(CC(=O)O)c(S(=O)(=O)N(C)Cc2ccco2)cc1,1
+neg,test,1449,NEG-C009252,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1,[M-H]-,507749,507751,333.07261,93,20.0,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,5
+neg,test,1450,NEG-C009257,COc1ccc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1C(=O)O,[M-H]-,45777,45779,327.06563,66,20.0,COc1c(C(=O)O)cc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1,4
+neg,test,1451,NEG-C009263,COc1ccc(S(=O)(=O)NCCC(O)C2CC2)cc1Cl,[M-H]-,48437,48439,318.05723,3,20.0,COc1ccc(S(=O)(=O)NCCC(O)C2CC2)cc1Cl,7
+neg,test,1452,NEG-C009264,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,[M-H]-,464013,464015,337.12275,5,20.0,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,4
+neg,test,1453,NEG-C009266,COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC,[M-H]-,173881,173883,434.00598,14,20.0,COc1c(OC)cc(S(=O)(=O)NCCSCc2c(Cl)cc(Cl)cc2)cc1,7
+neg,test,1454,NEG-C009268,COc1ccc(S(=O)(=O)NCCc2cnoc2)cc1Cl,[M-H]-,25074,25076,315.02118,25,20.0,COc1c(Cl)cc(S(=O)(=O)NCCc2conc2)cc1,7
+neg,test,1455,NEG-C009290,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,[M-H]-,488203,488205,401.15405,104,60.0,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,5
+neg,test,1456,NEG-C009301,COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O,[M-H]-,287279,287281,401.11767,7,30.0,COc1c(C(=O)NC2CCN(Cc3ccccc3)C2=O)cc(S(C)(=O)=O)cc1,4
+neg,test,1457,NEG-C009305,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,[M-H]-,338664,338666,447.12967,18,60.0,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,4
+neg,test,1458,NEG-C009310,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,[M-H]-,403685,403687,623.19814,48,20.0,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,3
+neg,test,1459,NEG-C009324,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1,[M-H]-,463200,463202,311.16258,19,60.0,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,7
+neg,test,1460,NEG-C009328,COc1ccc2[nH]cc(CC(=O)N3CCCCC3c3ccnn3C)c2c1,[M-H]-,293040,293042,351.18265,3,20.0,COc1cc2c(cc1)[nH]cc2CC(=O)N1CCCCC1c1ccnn1C,1
+neg,test,1461,NEG-C009333,COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)O)C3=O)c2c1,[M-H]-,176538,176540,344.1252,36,60.0,COc1cc2c(cc1)[nH]cc2CCN1C(=O)N[C@@H](CCC(=O)O)C1=O,4
+neg,test,1462,NEG-C009352,COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1,[M-H]-,250639,250641,308.12922,6,20.0,COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1,7
+neg,test,1463,NEG-C009353,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,[M-H]-,207337,207339,322.11971,93,20.0,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,7
+neg,test,1464,NEG-C009356,COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1,[M-H]-,413672,413674,669.21463,10,20.0,COc1cn2ncc(C(=O)Nc3c(Cl)cc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5c4cc(F)cc5)cc3)c2cc1,3
+neg,test,1465,NEG-C009377,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2,[M-H]-,524276,524278,316.11905,24,45.0,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,7
+neg,test,1466,NEG-C009388,COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O,[M-H]-,352094,352096,425.15182,47,20.0,COc1cc2c(cc1)n(C(C)=O)cc2C(=O)Nc1c(F)ccc(C(=O)OC(C)(C)C)c1,7
+neg,test,1467,NEG-C009394,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,[M-H]-,156905,156907,323.04959,8,20.0,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,4
+neg,test,1468,NEG-C009395,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,[M-H]-,285818,285820,338.13978,32,20.0,COc1c(OC)c2c(cc1)CC1c3cc4c(cc3CCN1C2)OCO4,4
+neg,test,1469,NEG-C009404,COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1,[M-H]-,303771,303773,419.06419,24,60.0,COc1cc2nc(SCC(=O)Nc3nc4c(ccc(C)c4)s3)c(C#N)cc2cc1,7
+neg,test,1470,NEG-C009406,COc1ccc2cc(C(=O)N3CCOCC3C(=O)O)cnc2c1,[M-H]-,127700,127702,315.09865,31,60.0,COc1cc2ncc(C(=O)N3CCOCC3C(=O)O)cc2cc1,4
+neg,test,1471,NEG-C009407,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,[M-H]-,320669,320671,410.18338,16,20.0,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,4
+neg,test,1472,NEG-C009408,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,[M-H]-,472924,472926,321.1357,27,60.0,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,7
+neg,test,1473,NEG-C009409,COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1,[M-H]-,231183,231185,331.16633,62,20.0,COc1cc2c(cc1)cc(C(=O)NCC1(OCCO)CCCC1)[nH]2,7
+neg,test,1474,NEG-C009420,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,[M-H]-,356222,356224,421.18813,17,20.0,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,6
+neg,test,1475,NEG-C009421,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,[M-H]-,353761,353763,435.14964,16,45.0,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,7
+neg,test,1476,NEG-C009424,COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1,[M-H]-,361684,361686,442.10446,8,30.0,COc1cc2c(cc1)nc(/C=C/c1cc([N+](=O)[O-])ccc1)n(-c1ccc(C(=O)O)cc1)c2=O,7
+neg,test,1477,NEG-C009426,COc1ccc2nc(C)cc(SCC(=O)Nc3csc4nc(=O)c(C)nn34)c2c1,[M-H]-,244146,244148,426.07001,37,20.0,COc1cc2c(SCC(=O)Nc3csc4nc(=O)c(C)nn34)cc(C)nc2cc1,4
+neg,test,1478,NEG-C009430,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,[M-H]-,86052,86054,298.06557,68,20.0,COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2,4
+neg,test,1479,NEG-C009436,COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1,[M-H]-,56718,56720,300.04484,29,20.0,COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1,4
+neg,test,1480,NEG-C009446,COc1ccc2nccc(C(=O)O)c2c1,[M-H]-,21335,21337,202.05097,5,15.0,COc1cc2c(C(=O)O)ccnc2cc1,4
+neg,test,1481,NEG-C009451,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,[M-H]-,410295,410297,630.20329,4,30.0,COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,28
+neg,test,1482,NEG-C009455,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,[M-H]-,481841,481843,317.12955,9,20.0,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,4
+neg,test,1483,NEG-C009470,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,[M-H]-,264519,264521,391.13332,22,60.0,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,7
+neg,test,1484,NEG-C009482,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1,[M-H]-,331638,331640,375.13503,16,20.0,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1,4
+neg,test,1485,NEG-C009485,COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1,[M-H]-,210170,210172,309.12447,17,20.0,COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1,4
+neg,test,1486,NEG-C009486,COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,[M-H]-,74691,74693,264.12413,16,60.0,COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,4
+neg,test,1487,NEG-C009488,COc1cccc(C(=O)NC2CCc3nc[nH]c3C2)c1,[M-H]-,96090,96092,270.1248,9,20.0,COc1cccc(C(=O)NC2CCc3c(C2)[nH]cn3)c1,4
+neg,test,1488,NEG-C009492,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1,[M-H]-,469229,469231,327.14627,12,60.0,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,4
+neg,test,1489,NEG-C009499,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,[M-H]-,168834,168836,322.13095,3,60.0,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,5
+neg,test,1490,NEG-C009509,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,[M-H]-,487750,487752,351.17142,27,60.0,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,5
+neg,test,1491,NEG-C009511,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1,[M-H]-,496692,496694,457.1769,98,20.0,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,5
+neg,test,1492,NEG-C009535,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1,[M-H]-,492467,492469,466.15545,50,60.0,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,4
+neg,test,1493,NEG-C009538,COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1,[M-H]-,206864,206866,306.1248,17,30.0,COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1,4
+neg,test,1494,NEG-C009546,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,[M-H]-,483408,483410,353.15068,3,30.0,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,3
+neg,test,1495,NEG-C009554,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,[M-H]-,106148,106150,307.12995,11,20.0,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,4
+neg,test,1496,NEG-C009557,COc1cccc(CNC(=O)C2CCC(=O)NC2)c1,[M-H]-,71565,71567,261.12447,3,20.0,COc1cccc(CNC(=O)C2CCC(=O)NC2)c1,1
+neg,test,1497,NEG-C009566,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,[M-H]-,376709,376711,430.17723,27,20.0,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,4
+neg,test,1498,NEG-C009569,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,[M-H]-,249627,249629,384.10235,76,20.0,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,7
+neg,test,1499,NEG-C009570,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,[M-H]-,246730,246732,353.1143,7,30.0,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,7
+neg,test,1500,NEG-C009600,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,[M-H]-,63536,63538,327.10743,24,20.0,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,12
+neg,test,1501,NEG-C009604,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1,[M-H]-,375732,375734,431.16125,139,20.0,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1,4
+neg,test,1502,NEG-C009625,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,[M-H]-,495426,495428,439.22385,11,30.0,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,4
+neg,test,1503,NEG-C009631,COc1cccc(S(=O)(=O)NCC(O)C2CCCCC2)c1,[M-H]-,113312,113314,312.1275,31,45.0,COc1cccc(S(=O)(=O)NCC(O)C2CCCCC2)c1,7
+neg,test,1504,NEG-C009635,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,[M-H]-,472484,472486,426.08124,5,30.0,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,4
+neg,test,1505,NEG-C009636,COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12,[M-H]-,349432,349434,395.16258,5,20.0,COc1c2nc(-n3c(N)nc4ccccc43)nc(NCc3ccccc3)c2ccc1,4
+neg,test,1506,NEG-C009645,COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2,[M-H]-,131008,131010,330.09179,126,20.0,COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2,7
+neg,test,1507,NEG-C009647,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2,[M-H]-,276498,276500,367.10996,26,30.0,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3c1cc(F)cc3)C2,7
+neg,test,1508,NEG-C009648,COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2,[M-H]-,169745,169747,330.09831,33,20.0,COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2,7
+neg,test,1509,NEG-C009651,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12,[M-H]-,336653,336655,436.14488,108,20.0,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12,7
+neg,test,1510,NEG-C009668,COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2,[M-H]-,280224,280226,348.13537,16,20.0,COc1ccccc1-c1nn2Cc3c(cc(NC(C)=O)cc3)OCc2c1,4
+neg,test,1511,NEG-C009672,COc1ccccc1-c1coc2cc(O)ccc2c1=O,[M-H]-,117841,117843,267.06628,36,45.0,COc1ccccc1-c1coc2c(ccc(O)c2)c1=O,15
+neg,test,1512,NEG-C009684,COc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O,[M-H]-,348185,348187,385.11938,9,20.0,COc1ccccc1-n1c(/C=C/c2cc(O)c(O)cc2)nc2ccccc2c1=O,4
+neg,test,1513,NEG-C009685,COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,[M-H]-,374004,374006,475.12456,6,60.0,COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,4
+neg,test,1514,NEG-C009687,COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1,[M-H]-,374638,374640,437.17315,9,20.0,COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1,7
+neg,test,1515,NEG-C009691,COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC,[M-H]-,254565,254567,327.1238,17,20.0,COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC,5
+neg,test,1516,NEG-C009700,COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,[M-H]-,199828,199830,338.07018,15,45.0,COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,4
+neg,test,1517,NEG-C009701,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,[M-H]-,512479,512481,314.06049,18,20.0,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,4
+neg,test,1518,NEG-C009702,COc1ccccc1C(CNc1ncnc2cnccc12)OC,[M-H]-,172115,172117,309.1357,6,20.0,COc1ccccc1C(CNc1ncnc2cnccc12)OC,3
+neg,test,1519,NEG-C009708,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12,[M-H]-,370794,370796,397.20205,4,20.0,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12,4
+neg,test,1520,NEG-C009728,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,[M-H]-,517823,517825,301.11938,4,20.0,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,2
+neg,test,1521,NEG-C009731,COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,[M-H]-,260563,260565,417.12382,23,60.0,COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,7
+neg,test,1522,NEG-C009738,COc1ccccc1N1CCC(CNC(=O)c2cc3c([nH]2)CCCC3)C1,[M-H]-,322797,322799,352.20305,3,60.0,COc1ccccc1N1CCC(CNC(=O)c2cc3c(CCCC3)[nH]2)C1,3
+neg,test,1523,NEG-C009741,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,[M-H]-,338078,338080,407.15472,19,20.0,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,4
+neg,test,1524,NEG-C009750,COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1,[M-H]-,172322,172324,341.10777,8,20.0,COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1,4
+neg,test,1525,NEG-C009751,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,[M-H]-,473771,473773,308.14045,9,30.0,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,7
+neg,test,1526,NEG-C009755,COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1,[M-H]-,170973,170975,314.13103,27,30.0,COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1,7
+neg,test,1527,NEG-C009764,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,[M-H]-,131246,131248,314.11463,42,20.0,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,7
+neg,test,1528,NEG-C009765,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,[M-H]-,61747,61749,305.06015,9,60.0,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,4
+neg,test,1529,NEG-C009778,COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,[M-H]-,307698,307700,412.08603,4,60.0,COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,4
+neg,test,1530,NEG-C009784,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,[M-H]-,510936,510938,280.11905,21,20.0,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,4
+neg,test,1531,NEG-C009788,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1,[M-H]-,529241,529243,337.13061,9,30.0,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,12
+neg,test,1532,NEG-C009803,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,[M-H]-,123204,123206,355.09112,8,20.0,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,7
+neg,test,1533,NEG-C009814,COc1cncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2O)c1,[M-H]-,38775,38777,323.03433,11,60.0,COc1cc(S(=O)(=O)Nc2c(O)cc(C(=O)O)cc2)cnc1,7
+neg,test,1534,NEG-C009816,COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC,[M-H]-,391107,391109,533.17543,3,20.0,COc1c(Nc2nc(-c3nn(Cc4c(F)cc(OCCO)cc4F)c4ccccc34)ncc2OC)ccnc1,0
+neg,test,1535,NEG-C009819,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,[M-H]-,451273,451275,322.05032,53,60.0,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,4
+neg,test,1536,NEG-C009821,COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,[M-H]-,242245,242247,423.0881,19,20.0,COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1,4
+neg,test,1537,NEG-C009824,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,[M-H]-,16751,16753,296.10004,34,20.0,COc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc(N)n1,9
+neg,test,1538,NEG-C009848,COc1nccc(C(=O)O)c1Cl,[M-H]-,432803,432805,185.99635,3,20.0,COc1nccc(C(=O)O)c1Cl,2
+neg,test,1539,NEG-C009858,COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1,[M-H]-,67312,67314,319.08704,4,60.0,COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1,4
+neg,test,1540,NEG-C009861,COc1nn(C)cc1C(=O)N1CCC(C(=O)Nc2ccc(Br)c(C)c2)CC1,[M-H]-,261146,261148,433.08808,5,20.0,COc1nn(C)cc1C(=O)N1CCC(C(=O)Nc2ccc(Br)c(C)c2)CC1,3
+neg,test,1541,NEG-C009862,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1,[M-H]-,510377,510379,302.12586,3,20.0,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,1
+neg,test,1542,NEG-C009864,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,[M-H]-,505317,505319,304.05098,14,15.0,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,7
+neg,test,1543,NEG-C009865,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,[M-H]-,15904,15906,269.06015,89,60.0,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,4
+neg,test,1544,NEG-C009866,CP(=O)(O)CCC(N)C(=O)O,[M-H]-,426978,426980,180.04312,7,60.0,CP(=O)(O)CCC(N)C(=O)O,4
+neg,test,1545,NEG-C009870,CS(=O)(=O)C1CCCC(CC(=O)O)C1,[M-H]-,443248,443250,219.06965,5,30.0,CS(=O)(=O)C1CCCC(CC(=O)O)C1,3
+neg,test,1546,NEG-C009871,CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1,[M-H]-,109579,109581,310.11185,9,20.0,CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1,7
+neg,test,1547,NEG-C009879,CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1,[M-H]-,18916,18918,260.0962,12,20.0,CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1,4
+neg,test,1548,NEG-C009889,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,[M-H]-,541478,541480,413.09768,13,15.0,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,7
+neg,test,1549,NEG-C009891,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1,[M-H]-,61300,61302,322.06671,50,20.0,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1,7
+neg,test,1550,NEG-C009893,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1,[M-H]-,385832,385834,492.15987,44,20.0,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1,6
+neg,test,1551,NEG-C009905,CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1,[M-H]-,74009,74011,320.11867,64,20.0,CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1,7
+neg,test,1552,NEG-C009906,CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1,[M-H]-,173843,173845,458.0462,7,60.0,CS(=O)(=O)N1CCC(NC(=O)c2c(NC(=O)c3c(Cl)cccc3Cl)cn[nH]2)CC1,7
+neg,test,1553,NEG-C009908,CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1,[M-H]-,44853,44855,349.01859,7,20.0,CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1,9
+neg,test,1554,NEG-C009914,CS(=O)(=O)N1CCCCC1C(=O)O,[M-H]-,558134,558136,206.04925,19,20.0,CS(=O)(=O)N1CCCCC1C(=O)O,7
+neg,test,1555,NEG-C009915,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,[M-H]-,73270,73272,329.09768,78,20.0,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,4
+neg,test,1556,NEG-C009919,CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1,[M-H]-,101066,101068,349.0976,4,20.0,CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1,3
+neg,test,1557,NEG-C009929,CS(=O)(=O)NC1CC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1,[M-H]-,184819,184821,358.13432,7,60.0,CS(=O)(=O)NC1CC(Nc2nc(-c3cnccc3)nc3c2CCC3)C1,4
+neg,test,1558,NEG-C009931,CS(=O)(=O)NCC(Cc1ccc(Cl)cc1)C(=O)O,[M-H]-,15522,15524,290.02593,51,20.0,CS(=O)(=O)NCC(Cc1ccc(Cl)cc1)C(=O)O,4
+neg,test,1559,NEG-C009945,CS(=O)(=O)Nc1ccc(-c2nc(Cc3cccnc3)no2)cc1,[M-H]-,88431,88433,329.07139,39,45.0,CS(=O)(=O)Nc1ccc(-c2nc(Cc3cnccc3)no2)cc1,7
+neg,test,1560,NEG-C009949,CS(=O)(=O)Nc1ccc(F)cc1C(=O)NC1CCOCC1,[M-H]-,46782,46784,315.08203,20,20.0,CS(=O)(=O)Nc1c(C(=O)NC2CCOCC2)cc(F)cc1,7
+neg,test,1561,NEG-C009956,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,[M-H]-,502871,502873,339.04026,9,30.0,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,7
+neg,test,1562,NEG-C009962,CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1,[M-H]-,329252,329254,450.10416,6,20.0,CS(=O)(=O)c1nccc(C2(NC(=O)c3c4cnn(-c5ccc(F)cc5)c4cnc3)CC2)c1,4
+neg,test,1563,NEG-C009963,CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1,[M-H]-,98737,98739,364.08359,41,60.0,CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1,4
+neg,test,1564,NEG-C009969,CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,[M-H]-,162826,162828,368.08228,17,20.0,CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,4
+neg,test,1565,NEG-C009970,CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1,[M-H]-,118345,118347,406.97066,72,30.0,CS(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)CNC3=O)c(Br)cc1,4
+neg,test,1566,NEG-C009972,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,[M-H]-,477612,477614,419.00294,4,30.0,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,7
+neg,test,1567,NEG-C009998,CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1,[M-H]-,437261,437263,354.88105,45,45.0,CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1,14
+neg,test,1568,NEG-C009999,CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1,[M-H]-,35011,35013,406.90609,80,20.0,CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1,7
+neg,test,1569,NEG-C010001,CS(=O)(=O)c1ncc(C#CCCCC(=O)O)cn1,[M-H]-,13515,13517,267.0445,19,20.0,CS(=O)(=O)c1ncc(C#CCCCC(=O)O)cn1,4
+neg,test,1570,NEG-C010016,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,[M-H]-,67572,67574,315.10335,15,20.0,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,7
+neg,test,1571,NEG-C010028,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,[M-H]-,180107,180109,331.11219,3,60.0,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,7
+neg,test,1572,NEG-C010034,CSCCC(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O,[M-H]-,127747,127749,379.04279,9,60.0,CSCCC(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O,7
+neg,test,1573,NEG-C010039,CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O,[M-H]-,230920,230922,347.14349,12,20.0,CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O,4
+neg,test,1574,NEG-C010045,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,[M-H]-,525663,525665,378.11292,12,20.0,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,7
+neg,test,1575,NEG-C010047,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,[M-H]-,547331,547333,425.15405,11,30.0,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,7
+neg,test,1576,NEG-C010048,CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,[M-H]-,366888,366890,454.13298,9,60.0,CSCC[C@H](NC(=O)COc1cc2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2)C(=O)O,3
+neg,test,1577,NEG-C010058,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,[M-H]-,265694,265696,403.14455,21,60.0,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,4
+neg,test,1578,NEG-C010062,CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,[M-H]-,139618,139620,364.09727,62,20.0,CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,4
+neg,test,1579,NEG-C010069,CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,[M-H]-,99227,99229,305.09654,11,60.0,CSCC[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,4
+neg,test,1580,NEG-C010090,CSc1ccc2nc(NC(=O)CCOc3ccccc3)sc2c1,[M-H]-,164708,164710,343.05804,14,30.0,CSc1cc2c(cc1)nc(NC(=O)CCOc1ccccc1)s2,4
+neg,test,1581,NEG-C010102,CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1,[M-H]-,444436,444438,257.9665,12,60.0,CSc1n[nH]c(-c2c(Cl)cc(Cl)cc2)n1,7
+neg,test,1582,NEG-C010114,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N,[M-H]-,456051,456053,359.02781,18,30.0,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,4
+neg,test,1583,NEG-C010115,CSc1nc(NCCCn2ccnc2)cc(C(C)(C)C)n1,[M-H]-,113027,113029,304.16014,5,60.0,CSc1nc(C(C)(C)C)cc(NCCCn2ccnc2)n1,11
+neg,test,1584,NEG-C010127,CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,[M-H]-,13538,13540,251.03183,9,20.0,CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,3
+neg,test,1585,NEG-C010135,CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1,[M-H]-,99125,99127,321.07369,19,30.0,CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1,7
+neg,test,1586,NEG-C010143,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,[M-H]-,439711,439713,316.96647,17,20.0,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,4
+neg,test,1587,NEG-C010145,CSc1nnc(NC(=O)CSc2nnnn2C)s1,[M-H]-,434442,434444,301.99579,25,60.0,CSc1nnc(NC(=O)CSc2nnnn2C)s1,7
+neg,test,1588,NEG-C010151,CSc1nsc(SCC(=O)Nc2nncs2)n1,[M-H]-,433240,433242,303.94607,73,20.0,CSc1nsc(SCC(=O)Nc2nncs2)n1,9
+neg,test,1589,NEG-C010155,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,[M-H]-,478643,478645,365.12553,64,20.0,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,4
+neg,test,1590,NEG-C010167,C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F,[M-H]-,288970,288972,522.16938,8,15.0,C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1c(C(F)(F)F)c(=O)[nH]nc1,4
+neg,test,1591,NEG-C010213,C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N2CCOCC2)on1,[M-H]-,335711,335713,393.17323,21,30.0,C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1,4
+neg,test,1592,NEG-C010218,C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312,[M-H]-,107449,107451,263.12888,28,60.0,C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312,7
+neg,test,1593,NEG-C010221,C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,[M-H]-,293914,293916,439.12459,105,60.0,C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,15
+neg,test,1594,NEG-C010233,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,[M-H]-,75093,75095,344.08411,47,20.0,C[C@@H]1CCC[C@H](C)N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1,4
+neg,test,1595,NEG-C010252,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1,[M-H]-,463179,463181,311.16258,82,20.0,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,7
+neg,test,1596,NEG-C010254,C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,[M-H]-,320558,320560,378.19355,3,45.0,C[C@@H]1CN(c2ncnc(-c3n[nH]c4c3cc(OC3(C)CC3)cc4)c2)C[C@H](C)O1,4
+neg,test,1597,NEG-C010256,C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1,[M-H]-,333877,333879,486.14305,5,30.0,C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4,3
+neg,test,1598,NEG-C010269,C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21,[M-H]-,364929,364931,444.16773,64,60.0,C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21,4
+neg,test,1599,NEG-C010280,C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394785,394787,579.17193,21,45.0,C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,4
+neg,test,1600,NEG-C010285,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,415361,415363,769.25605,22,45.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,10
+neg,test,1601,NEG-C010289,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M-H]-,423196,423198,1049.27797,10,30.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,3
+neg,test,1602,NEG-C010296,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,410887,410889,725.19345,150,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,test,1603,NEG-C010297,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,412933,412935,739.2091,150,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,test,1604,NEG-C010299,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,412958,412960,739.2091,11,60.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,test,1605,NEG-C010302,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,393459,393461,593.15119,36,60.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,3
+neg,test,1606,NEG-C010306,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394826,394828,595.16684,38,60.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@@H](c5cc(O)c(O)cc5)Oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4
+neg,test,1607,NEG-C010307,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394843,394845,595.16684,38,45.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7
+neg,test,1608,NEG-C010311,C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,314531,314533,449.10894,85,60.0,C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,7
+neg,test,1609,NEG-C010317,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,403590,403592,623.19814,9,60.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,5
+neg,test,1610,NEG-C010320,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,403569,403571,623.19814,12,45.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](COC(=O)/C=C/c3cc(O)c(O)cc3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,test,1611,NEG-C010337,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,557122,557124,1205.55967,16,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,3
+neg,test,1612,NEG-C010338,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,[M-H]-,406781,406783,653.20871,76,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,4
+neg,test,1613,NEG-C010356,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,[M-H]-,426416,426418,1237.5495,9,60.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,3
+neg,test,1614,NEG-C010381,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394878,394880,595.16684,10,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,test,1615,NEG-C010382,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394812,394814,579.17193,27,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,3
+neg,test,1616,NEG-C010383,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,309570,309572,463.0882,16,60.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,6
+neg,test,1617,NEG-C010386,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,393925,393927,609.14611,77,20.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,test,1618,NEG-C010388,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,[M-H]-,397762,397764,599.10424,23,60.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,4
+neg,test,1619,NEG-C010395,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,[M-H]-,499430,499432,723.17193,60,20.0,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,7
+neg,test,1620,NEG-C010396,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,[M-H]-,393748,393750,593.15119,3,20.0,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,7
+neg,test,1621,NEG-C010397,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,[M-H]-,415808,415810,739.18797,11,30.0,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,4
+neg,test,1622,NEG-C010401,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,309335,309337,431.09837,5,20.0,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,7
+neg,test,1623,NEG-C010423,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,[M-H]-,400329,400331,451.249,18,20.0,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,4
+neg,test,1624,NEG-C010429,C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1,[M-H]-,382131,382133,408.26565,51,20.0,C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1,5
+neg,test,1625,NEG-C010448,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M-H]-,389958,389960,448.30685,10,20.0,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,11
+neg,test,1626,NEG-C010450,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M-H]-,390145,390147,482.29457,22,20.0,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,5
+neg,test,1627,NEG-C010457,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,[M-H]-,556002,556004,707.51036,6,60.0,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,3
+neg,test,1628,NEG-C010464,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[M-H]-,372886,372888,391.28538,5,20.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,18
+neg,test,1629,NEG-C010467,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M-H]-,372871,372873,391.28538,4,20.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,4
+neg,test,1630,NEG-C010475,C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1,[M-H]-,413688,413690,594.20283,9,20.0,C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1,7
+neg,test,1631,NEG-C010477,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,[M-H]-,428004,428006,1285.6434,3,45.0,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,2
+neg,test,1632,NEG-C010479,C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,[M-H]-,248434,248436,381.12361,7,45.0,C[C@H](CN(C)C)Oc1nc(Nc2ncc3c(Cl)cccc3c2)cnc1C#N,4
+neg,test,1633,NEG-C010488,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,29343,29345,235.10882,11,60.0,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,7
+neg,test,1634,NEG-C010498,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,[M-H]-,519086,519088,299.15135,10,20.0,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,7
+neg,test,1635,NEG-C010500,C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,[M-H]-,436098,436100,217.083,5,60.0,C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,4
+neg,test,1636,NEG-C010503,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,[M-H]-,556044,556046,871.37443,21,60.0,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,3
+neg,test,1637,NEG-C010506,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,[M-H]-,547298,547300,431.17879,31,20.0,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,4
+neg,test,1638,NEG-C010510,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,[M-H]-,508424,508426,285.1456,22,30.0,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,7
+neg,test,1639,NEG-C010525,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1,[M-H]-,402379,402381,612.15527,10,60.0,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1,7
+neg,test,1640,NEG-C010529,C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1,[M-H]-,308362,308364,388.16915,13,20.0,C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1,3
+neg,test,1641,NEG-C010549,C[C@H](Oc1ccc2ccccc2c1)C(=O)O,[M-H]-,39041,39043,215.07137,15,20.0,C[C@H](Oc1cc2ccccc2cc1)C(=O)O,7
+neg,test,1642,NEG-C010554,C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1,[M-H]-,393115,393117,552.24526,73,20.0,C[C@H](c1cc(Nc2nc3c(cc(-c4cc(N(C)C)ncn4)cc3)[nH]2)ncc1)N1CCN(C(=O)CC(F)(F)F)CC1,4
+neg,test,1643,NEG-C010556,C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23,[M-H]-,363221,363223,442.15208,20,60.0,C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23,4
+neg,test,1644,NEG-C010564,C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O,[M-H]-,179760,179762,299.14012,19,60.0,C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O,7
+neg,test,1645,NEG-C010570,C[C@H]1CN(c2ncnc3nc[nH]c23)CCN1S(C)(=O)=O,[M-H]-,17729,17731,295.09827,39,20.0,C[C@H]1CN(c2c3[nH]cnc3ncn2)CCN1S(C)(=O)=O,4
+neg,test,1646,NEG-C010571,C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1,[M-H]-,209769,209771,354.13718,60,20.0,C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1,4
+neg,test,1647,NEG-C010572,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1,[M-H]-,533290,533292,403.14997,7,20.0,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,4
+neg,test,1648,NEG-C010573,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,[M-H]-,243098,243100,404.10635,4,20.0,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12,15
+neg,test,1649,NEG-C010574,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1,[M-H]-,387137,387139,488.21665,22,60.0,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1,5
+neg,test,1650,NEG-C010580,C[C@H]1Cc2c(C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)n[nH]c2[C@@H](C)O1,[M-H]-,320507,320509,378.19355,61,20.0,C[C@H]1Cc2c([nH]nc2C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)[C@@H](C)O1,4
+neg,test,1651,NEG-C010593,C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,393691,393693,593.15119,15,60.0,C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,7
+neg,test,1652,NEG-C010598,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,[M-H]-,421030,421032,809.43289,9,20.0,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,3
+neg,test,1653,NEG-C010611,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,[M-H]-,376475,376477,483.11508,6,60.0,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12,4
+neg,test,1654,NEG-C010612,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2,[M-H]-,458607,458609,342.05723,19,60.0,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,7
+neg,test,1655,NEG-C010613,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,556086,556088,837.39142,28,60.0,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,5
+neg,test,1656,NEG-C010628,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,[M-H]-,552158,552160,527.21387,44,20.0,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,12
+neg,test,1657,NEG-C010636,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,[M-H]-,226631,226633,349.11152,14,60.0,C[C@]12CC[C@@H]3c4c(cc(OS(=O)(=O)O)cc4)CC[C@H]3[C@@H]1CCC2=O,36
+neg,test,1658,NEG-C010641,C[S+]([O-])CCC(N)C(=O)O,[M-H]-,426893,426895,164.03869,12,20.0,C[S+]([O-])CCC(N)C(=O)O,3
+neg,test,1659,NEG-C010650,C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1,[M-H]-,119176,119178,363.02789,4,30.0,C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1,4
+neg,test,1660,NEG-C010657,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1,[M-H]-,492747,492749,441.19436,30,60.0,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,4
+neg,test,1661,NEG-C010660,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1,[M-H]-,355614,355616,438.19469,6,20.0,Cc1c(C(=O)N[C@H]2CCN(C(=O)N(C)C)C2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,7
+neg,test,1662,NEG-C010665,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)N1CCN(C)CC1,[M-H]-,272057,272059,358.22485,57,20.0,Cc1c(CCC(=O)NCC(C)N2CCN(C)CC2)c(C)c(C#N)c(=O)[nH]1,5
+neg,test,1663,NEG-C010666,Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1,[M-H]-,363317,363319,426.13941,32,20.0,Cc1c(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c(C)c(C#N)c(=O)[nH]1,3
+neg,test,1664,NEG-C010670,Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1,[M-H]-,37431,37433,228.06662,31,60.0,Cc1c(-c2ccccc2)cc(C(=O)O)c(=O)[nH]1,7
+neg,test,1665,NEG-C010677,Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1,[M-H]-,350741,350743,422.1344,6,20.0,Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1,4
+neg,test,1666,NEG-C010678,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2,[M-H]-,344996,344998,337.22854,3,20.0,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2,9
+neg,test,1667,NEG-C010680,Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CC(C)OC(C)C1,[M-H]-,317440,317442,335.1765,6,60.0,Cc1c(CN2CC(C)OC(C)C2)c(=O)c2c([nH]1)c1ccccc1cc2,9
+neg,test,1668,NEG-C010681,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)C(C)C,[M-H]-,111224,111226,321.15683,3,20.0,Cc1c(CCC(=O)N[C@H](CO)C(C)C)c(=O)n2[nH]c(=O)cc2[nH]1,0
+neg,test,1669,NEG-C010694,Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1,[M-H]-,282108,282110,303.15029,10,20.0,Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1,4
+neg,test,1670,NEG-C010696,Cc1[nH]c2ccccc2c1CC(=O)NC(CC(C)C)c1nnc2ccccn12,[M-H]-,339937,339939,374.19863,4,20.0,Cc1c(CC(=O)NC(CC(C)C)c2nnc3ccccn23)c2ccccc2[nH]1,0
+neg,test,1671,NEG-C010698,Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O,[M-H]-,322353,322355,425.19428,6,20.0,Cc1c(C[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)O)c2ccccc2[nH]1,4
+neg,test,1672,NEG-C010699,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,[M-H]-,538916,538918,318.16119,8,60.0,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,7
+neg,test,1673,NEG-C010701,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,[M-H]-,522232,522234,313.08164,23,60.0,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,7
+neg,test,1674,NEG-C010712,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,349668,349670,435.12294,16,30.0,Cc1c(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(-c2ccc(Cl)cc2)n[nH]1,4
+neg,test,1675,NEG-C010731,Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12,[M-H]-,239190,239192,378.07633,10,20.0,Cc1c2cc(C(=O)Nc3cc(Cl)c(Oc4ccncc4)cc3)cnc2n[nH]1,7
+neg,test,1676,NEG-C010734,Cc1[nH]ncc1C(=O)N1CCCC1c1cccnc1,[M-H]-,66917,66919,255.12514,8,20.0,Cc1c(C(=O)N2CCCC2c2cnccc2)cn[nH]1,4
+neg,test,1677,NEG-C010741,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1,[M-H]-,476048,476050,311.18774,5,60.0,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,4
+neg,test,1678,NEG-C010758,Cc1c(Br)cc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br,[M-H]-,119704,119706,482.9309,82,20.0,Cc1c(Br)cc(NCC(=O)N/N=C/c2c(O)ccc([N+](=O)[O-])c2)cc1Br,4
+neg,test,1679,NEG-C010763,Cc1c(C#N)cccc1C(=O)Nc1cn[nH]c1-c1ccccc1F,[M-H]-,199061,199063,319.10006,16,20.0,Cc1c(C#N)cccc1C(=O)Nc1c(-c2ccccc2F)[nH]nc1,7
+neg,test,1680,NEG-C010768,Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O,[M-H]-,183609,183611,346.12309,28,60.0,Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O,7
+neg,test,1681,NEG-C010774,Cc1c(C(=O)NC2CCC(=O)NC2=O)cccc1[N+](=O)[O-],[M-H]-,40592,40594,290.07825,39,60.0,Cc1c(C(=O)NC2CCC(=O)NC2=O)cccc1[N+](=O)[O-],7
+neg,test,1682,NEG-C010792,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F,[M-H]-,489492,489494,465.11014,19,45.0,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,11
+neg,test,1683,NEG-C010794,Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1ccc(=O)[nH]n1,[M-H]-,304460,304462,414.13201,17,60.0,Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1n[nH]c(=O)cc1,7
+neg,test,1684,NEG-C010805,Cc1c(C(=O)O)cnc2ccnn12,[M-H]-,437994,437996,176.04655,33,20.0,Cc1c(C(=O)O)cnc2ccnn12,7
+neg,test,1685,NEG-C010829,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,[M-H]-,385248,385250,461.17181,54,20.0,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2,4
+neg,test,1686,NEG-C010857,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,[M-H]-,366876,366878,454.13298,91,20.0,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2C,7
+neg,test,1687,NEG-C010860,Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C,[M-H]-,339027,339029,387.13686,43,20.0,Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C,4
+neg,test,1688,NEG-C010863,Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2ccc(F)cc12,[M-H]-,174735,174737,317.1307,10,20.0,Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2c1cc(F)cc2,4
+neg,test,1689,NEG-C010866,Cc1c(CNc2ncnc3ccc(F)cc23)cnn1C,[M-H]-,61337,61339,270.11605,3,20.0,Cc1c(CNc2c3cc(F)ccc3ncn2)cnn1C,4
+neg,test,1690,NEG-C010876,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,[M-H]-,39398,39400,340.04406,7,20.0,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,7
+neg,test,1691,NEG-C010878,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,[M-H]-,505809,505811,324.07321,4,20.0,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,6
+neg,test,1692,NEG-C010880,Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)O,[M-H]-,438717,438719,237.02479,31,20.0,Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)O,7
+neg,test,1693,NEG-C010889,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,[M-H]-,83403,83405,312.06576,7,30.0,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,4
+neg,test,1694,NEG-C010890,Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O,[M-H]-,163666,163668,316.07459,12,20.0,Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O,4
+neg,test,1695,NEG-C010897,Cc1c(Cl)cnn1C(C)C(=O)O,[M-H]-,434109,434111,187.02798,8,20.0,Cc1c(Cl)cnn1C(C)C(=O)O,6
+neg,test,1696,NEG-C010901,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O,[M-H]-,534281,534283,440.08526,11,60.0,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,4
+neg,test,1697,NEG-C010913,Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F,[M-H]-,216871,216873,388.1249,6,20.0,Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F,7
+neg,test,1698,NEG-C010925,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1,[M-H]-,542131,542133,365.15068,9,20.0,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,4
+neg,test,1699,NEG-C010933,Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2=O,[M-H]-,42689,42691,265.07176,17,20.0,Cc1c2c(c(O)c(C(=O)O)c1O)C(=O)O[C@H](C)[C@H]2C,7
+neg,test,1700,NEG-C010951,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,[M-H]-,384171,384173,459.15616,9,30.0,Cc1c2oc(=O)c3c(CCC3)c2ccc1OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7
+neg,test,1701,NEG-C010955,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,[M-H]-,120469,120471,368.06861,15,20.0,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,4
+neg,test,1702,NEG-C010961,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,[M-H]-,198411,198413,367.02166,12,20.0,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,4
+neg,test,1703,NEG-C010967,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,[M-H]-,164751,164753,295.10882,3,60.0,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc23)c1CCC(=O)O,4
+neg,test,1704,NEG-C010968,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,[M-H]-,454924,454926,331.13873,11,30.0,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,7
+neg,test,1705,NEG-C010972,Cc1c[nH]cc(C(=O)O)c1=O,[M-H]-,433353,433355,152.03532,11,20.0,Cc1c[nH]cc(C(=O)O)c1=O,7
+neg,test,1706,NEG-C010974,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n[nH]1,[M-H]-,288817,288819,449.08782,44,20.0,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cc(Cl)ccc3)CC2)n[nH]1,6
+neg,test,1707,NEG-C010998,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,[M-H]-,490095,490097,431.17003,15,60.0,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,4
+neg,test,1708,NEG-C011010,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1,[M-H]-,408849,408851,526.23474,35,60.0,Cc1c(OCc2ccccc2)ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)c1,4
+neg,test,1709,NEG-C011014,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1,[M-H]-,528905,528907,362.1371,146,20.0,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,7
+neg,test,1710,NEG-C011018,Cc1cc(=O)[nH]c(N2CCCC(Nc3cnccn3)C2)n1,[M-H]-,72525,72527,285.14693,24,20.0,Cc1cc(=O)[nH]c(N2CCCC(Nc3nccnc3)C2)n1,4
+neg,test,1711,NEG-C011024,Cc1cc(=O)[nH]cc1C(=O)O,[M-H]-,433387,433389,152.03532,8,15.0,Cc1cc(=O)[nH]cc1C(=O)O,4
+neg,test,1712,NEG-C011030,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C,[M-H]-,172737,172739,341.12553,3,20.0,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C,4
+neg,test,1713,NEG-C011032,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,[M-H]-,474686,474688,331.14634,17,60.0,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,7
+neg,test,1714,NEG-C011036,Cc1cc(=O)c2c(O)cc(O)cc2o1,[M-H]-,8671,8673,191.03498,53,60.0,Cc1cc(=O)c2c(O)cc(O)cc2o1,4
+neg,test,1715,NEG-C011042,Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12,[M-H]-,350028,350030,402.14593,40,30.0,Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12,4
+neg,test,1716,NEG-C011043,Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1,[M-H]-,85458,85460,336.06238,15,30.0,Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1,4
+neg,test,1717,NEG-C011052,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,[M-H]-,524920,524922,343.12342,89,20.0,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,4
+neg,test,1718,NEG-C011055,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,[M-H]-,465814,465816,309.07032,19,20.0,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,7
+neg,test,1719,NEG-C011059,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,[M-H]-,509077,509079,303.0445,33,20.0,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,9
+neg,test,1720,NEG-C011071,Cc1cc(=O)oc2cc(O)c(O)cc12,[M-H]-,8656,8658,191.03498,96,20.0,Cc1cc(=O)oc2cc(O)c(O)cc12,7
+neg,test,1721,NEG-C011075,Cc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,[M-H]-,363818,363820,433.14051,4,30.0,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2,7
+neg,test,1722,NEG-C011080,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,[M-H]-,39114,39116,338.98084,19,60.0,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,9
+neg,test,1723,NEG-C011083,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,[M-H]-,351783,351785,465.09316,3,20.0,Cc1c(NC(=O)C2CCN(C(=O)c3cccn3-c3cnccc3)CC2)ccc(Br)c1,7
+neg,test,1724,NEG-C011089,Cc1cc(C#N)c(=O)[nH]c1C(=O)NCCCC(C)C,[M-H]-,73364,73366,260.14045,9,20.0,Cc1c(C(=O)NCCCC(C)C)[nH]c(=O)c(C#N)c1,7
+neg,test,1725,NEG-C011094,Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1,[M-H]-,130939,130941,298.11971,36,20.0,Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1,4
+neg,test,1726,NEG-C011097,Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(F)c(Cl)c3)C2)no1,[M-H]-,85159,85161,336.05567,16,30.0,Cc1cc(C(=O)N2CC(C(=O)Nc3cc(Cl)c(F)cc3)C2)no1,9
+neg,test,1727,NEG-C011100,Cc1cc(C(=O)N2CCC(CO)(c3ccccc3)C2)c2c(C)[nH]nc2n1,[M-H]-,287532,287534,349.167,8,20.0,Cc1nc2n[nH]c(C)c2c(C(=O)N2CCC(CO)(c3ccccc3)C2)c1,4
+neg,test,1728,NEG-C011102,Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1,[M-H]-,225140,225142,325.167,20,45.0,Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1,7
+neg,test,1729,NEG-C011105,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C,[M-H]-,260629,260631,349.17823,22,20.0,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C,5
+neg,test,1730,NEG-C011106,Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1,[M-H]-,225123,225125,325.167,96,20.0,Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1,6
+neg,test,1731,NEG-C011111,Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1,[M-H]-,133164,133166,351.07849,36,20.0,Cc1cc(C(=O)N2CCCN(c3cc(Cl)c(Cl)cc3)CC2)n[nH]1,4
+neg,test,1732,NEG-C011118,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C,[M-H]-,472839,472841,321.1357,16,20.0,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,4
+neg,test,1733,NEG-C011119,Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1,[M-H]-,167559,167561,310.11971,31,20.0,Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1,7
+neg,test,1734,NEG-C011124,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,[M-H]-,470750,470752,320.15035,38,20.0,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,4
+neg,test,1735,NEG-C011128,Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F,[M-H]-,63795,63797,273.11571,9,15.0,Cc1c(F)ccc(C(=O)NC2CC(n3cncn3)C2)c1,4
+neg,test,1736,NEG-C011133,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,[M-H]-,94553,94555,327.10335,9,20.0,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,7
+neg,test,1737,NEG-C011135,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1,[M-H]-,43725,43727,292.0939,51,30.0,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1,7
+neg,test,1738,NEG-C011138,Cc1cc(C(=O)NCC(O)(c2ccoc2)c2cccs2)c(C)o1,[M-H]-,169640,169642,330.08055,11,15.0,Cc1cc(C(=O)NCC(O)(c2ccoc2)c2cccs2)c(C)o1,4
+neg,test,1739,NEG-C011160,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,[M-H]-,38418,38420,427.96837,18,20.0,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,7
+neg,test,1740,NEG-C011167,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1,[M-H]-,495536,495538,466.17971,49,20.0,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,4
+neg,test,1741,NEG-C011172,Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1,[M-H]-,200030,200032,360.09654,8,20.0,Cc1cc(C(=O)Nc2cc(F)c(OC(F)F)cc2)nn1-c1ccccc1,4
+neg,test,1742,NEG-C011174,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F,[M-H]-,213145,213147,361.10277,90,20.0,Cc1c(F)ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,7
+neg,test,1743,NEG-C011181,Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1,[M-H]-,181351,181353,327.12851,16,60.0,Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1,5
+neg,test,1744,NEG-C011194,Cc1cc(C(=O)O)c2c(C)nn(C)c2n1,[M-H]-,1453,1455,204.07785,71,20.0,Cc1cc(C(=O)O)c2c(C)nn(C)c2n1,4
+neg,test,1745,NEG-C011203,Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1,[M-H]-,307293,307295,392.10744,14,30.0,Cc1c(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)ccc(C(=O)O)c1,4
+neg,test,1746,NEG-C011222,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,[M-H]-,359219,359221,429.18535,117,20.0,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,7
+neg,test,1747,NEG-C011225,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1,[M-H]-,458990,458992,379.09449,10,20.0,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,7
+neg,test,1748,NEG-C011236,Cc1cc(C(F)(F)F)nn1CCC(=O)O,[M-H]-,438756,438758,221.05434,37,20.0,Cc1cc(C(F)(F)F)nn1CCC(=O)O,7
+neg,test,1749,NEG-C011255,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,[M-H]-,467373,467375,299.09566,5,60.0,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,4
+neg,test,1750,NEG-C011258,Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1,[M-H]-,164225,164227,328.09253,8,20.0,Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1,6
+neg,test,1751,NEG-C011294,Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1,[M-H]-,339578,339580,410.15439,15,20.0,Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1,7
+neg,test,1752,NEG-C011303,Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1,[M-H]-,51193,51195,331.07917,14,30.0,Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1,4
+neg,test,1753,NEG-C011308,Cc1cc(C)c(S(=O)(=O)NCCC(O)c2cccn2C)cc1C,[M-H]-,192762,192764,335.14349,16,45.0,Cc1cc(C)c(S(=O)(=O)NCCC(O)c2cccn2C)cc1C,7
+neg,test,1754,NEG-C011310,Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(C)c1,[M-H]-,317682,317684,383.14349,35,60.0,Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(C)c1,4
+neg,test,1755,NEG-C011320,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,[M-H]-,23146,23148,216.06662,14,60.0,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,4
+neg,test,1756,NEG-C011321,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,[M-H]-,58032,58034,271.05467,5,15.0,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,9
+neg,test,1757,NEG-C011331,Cc1cc(C)c2cc(C(=O)O)sc2n1,[M-H]-,9712,9714,206.02812,9,20.0,Cc1cc(C)c2cc(C(=O)O)sc2n1,4
+neg,test,1758,NEG-C011335,Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1,[M-H]-,240410,240412,332.08631,6,20.0,Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1,3
+neg,test,1759,NEG-C011338,Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1,[M-H]-,370157,370159,393.21837,10,20.0,Cc1cc(C)cc(C(=O)N(NC(=O)c2c(C)c3c(cc2)OCCC3)C(C)(C)C)c1,4
+neg,test,1760,NEG-C011343,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,[M-H]-,313597,313599,361.167,13,30.0,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,7
+neg,test,1761,NEG-C011368,Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1,[M-H]-,255868,255870,322.1561,6,30.0,Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1,7
+neg,test,1762,NEG-C011381,Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1,[M-H]-,247034,247036,333.1357,15,30.0,Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1,4
+neg,test,1763,NEG-C011388,Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1,[M-H]-,336828,336830,432.1612,6,20.0,Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1,7
+neg,test,1764,NEG-C011391,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,[M-H]-,466925,466927,307.12005,4,20.0,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,7
+neg,test,1765,NEG-C011392,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1,[M-H]-,449091,449093,233.07318,67,20.0,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,7
+neg,test,1766,NEG-C011407,Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,[M-H]-,76116,76118,303.1575,19,20.0,Cc1nn(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(C)c1,4
+neg,test,1767,NEG-C011419,Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)n[nH]c3C)c2)n1,[M-H]-,221859,221861,322.16733,5,20.0,Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1,4
+neg,test,1768,NEG-C011424,Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F,[M-H]-,422842,422844,854.42429,10,20.0,Cc1c2C=C3C=CC(CCC(=O)NCCN4CCN(C/C=C/C(=O)N5CCCC(n6nc(-c7ccc(Oc8ccccc8)cc7)c7c(N)ncnc76)C5)CC4)=[N+]3[B-](F)(F)n2c(C)c1,2
+neg,test,1769,NEG-C011430,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,[M-H]-,173549,173551,397.10231,32,20.0,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,4
+neg,test,1770,NEG-C011438,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)n1,[M-H]-,250513,250515,472.06896,15,60.0,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc(N)s4)cs3)cc2)n1,4
+neg,test,1771,NEG-C011440,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1,[M-H]-,398298,398300,556.15949,14,20.0,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cc(OCc4cn(Cc5ccccc5)nn4)ccc3)s2)n1,4
+neg,test,1772,NEG-C011445,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F,[M-H]-,544370,544372,554.04784,10,20.0,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,4
+neg,test,1773,NEG-C011468,Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])on1,[M-H]-,306683,306685,479.10064,33,20.0,Cc1noc(CSc2ccccc2C(=O)NCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2)c1,7
+neg,test,1774,NEG-C011470,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,[M-H]-,360324,360326,339.23295,5,20.0,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,7
+neg,test,1775,NEG-C011473,Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1[nH]ncc1C#N,[M-H]-,35785,35787,323.01081,28,30.0,Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1c(C#N)cn[nH]1,15
+neg,test,1776,NEG-C011485,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,[M-H]-,208807,208809,342.10148,11,20.0,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,7
+neg,test,1777,NEG-C011511,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,[M-H]-,449786,449788,302.0504,37,60.0,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,7
+neg,test,1778,NEG-C011513,Cc1cc(F)cc2[nH]c(C(=O)O)cc12,[M-H]-,7926,7928,192.04663,7,60.0,Cc1c2cc(C(=O)O)[nH]c2cc(F)c1,7
+neg,test,1779,NEG-C011514,Cc1cc(F)cc2c1CN(S(=O)(=O)c1ccc3[nH]c(=O)ccc3c1)CC2,[M-H]-,243479,243481,371.08712,24,45.0,Cc1cc(F)cc2c1CN(S(=O)(=O)c1cc3c(cc1)[nH]c(=O)cc3)CC2,7
+neg,test,1780,NEG-C011520,Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C,[M-H]-,117362,117364,419.01527,23,45.0,Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C,7
+neg,test,1781,NEG-C011526,Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C,[M-H]-,213300,213302,373.114,12,45.0,Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C,7
+neg,test,1782,NEG-C011530,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2,[M-H]-,306721,306723,429.07484,18,60.0,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2,3
+neg,test,1783,NEG-C011546,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,[M-H]-,227839,227841,344.14382,10,45.0,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,5
+neg,test,1784,NEG-C011547,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,[M-H]-,528541,528543,344.12161,11,60.0,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,7
+neg,test,1785,NEG-C011577,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,[M-H]-,509469,509471,319.06705,3,15.0,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,1
+neg,test,1786,NEG-C011583,Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1,[M-H]-,83585,83587,370.06563,10,30.0,Cc1cc(NC(=O)COC(=O)c2cc(NC(=O)C(F)(F)F)ccc2)no1,7
+neg,test,1787,NEG-C011585,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,[M-H]-,94150,94152,315.09212,10,20.0,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,12
+neg,test,1788,NEG-C011590,Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1,[M-H]-,220017,220019,348.12844,3,30.0,Cc1nn(C2CCCCC2)c(NC(=O)Cc2cc(Cl)c(F)cc2)c1,3
+neg,test,1789,NEG-C011594,Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1,[M-H]-,250500,250502,376.15275,11,60.0,Cc1nn(Cc2ccccc2)c(NC(=O)Cn2cnc3c(cnn3C)c2=O)c1,7
+neg,test,1790,NEG-C011596,Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1,[M-H]-,31717,31719,261.14693,21,20.0,Cc1nn(C(C)(C)C)c(NC(=O)Cn2cncn2)c1,7
+neg,test,1791,NEG-C011601,Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1,[M-H]-,152940,152942,335.17248,10,20.0,Cc1noc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)c1,6
+neg,test,1792,NEG-C011611,Cc1cc(NC(=O)NC2CCN(c3ccccn3)CC2)on1,[M-H]-,103715,103717,300.1466,8,20.0,Cc1noc(NC(=O)NC2CCN(c3ccccn3)CC2)c1,4
+neg,test,1793,NEG-C011613,Cc1cc(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c(N(C)C)nn1,[M-H]-,228961,228963,324.18298,6,20.0,Cc1nnc(N(C)C)c(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c1,7
+neg,test,1794,NEG-C011616,Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1,[M-H]-,245111,245113,355.13759,37,20.0,Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1,6
+neg,test,1795,NEG-C011618,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1,[M-H]-,183386,183388,314.15102,57,20.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1,4
+neg,test,1796,NEG-C011623,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,[M-H]-,280244,280246,348.13537,29,60.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,4
+neg,test,1797,NEG-C011625,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,[M-H]-,537576,537578,382.09639,71,20.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,4
+neg,test,1798,NEG-C011628,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1,[M-H]-,219342,219344,403.10816,9,30.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)onc2C)no1,7
+neg,test,1799,NEG-C011640,Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1,[M-H]-,362981,362983,382.1561,9,30.0,Cc1nc2ccccc2c(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c1,4
+neg,test,1800,NEG-C011644,Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1,[M-H]-,276663,276665,330.1248,31,60.0,Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1,7
+neg,test,1801,NEG-C011654,Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1,[M-H]-,61073,61075,308.11285,21,20.0,Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1,7
+neg,test,1802,NEG-C011660,Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1,[M-H]-,107161,107163,299.16258,31,45.0,Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1,4
+neg,test,1803,NEG-C011663,Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,[M-H]-,240971,240973,348.10215,4,45.0,Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,2
+neg,test,1804,NEG-C011668,Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1,[M-H]-,64338,64340,320.07105,8,60.0,Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1,4
+neg,test,1805,NEG-C011690,Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1,[M-H]-,391339,391341,549.19798,57,20.0,Cc1nn(C)c(Nc2ncc3CN(c4c(C)ccc(NC(=O)c5cc(C(F)(F)F)ccc5)c4)C(=O)N(C)c3n2)c1,7
+neg,test,1806,NEG-C011694,Cc1cc(O)c(C(C)C)cc1N=O,[M-H]-,3744,3746,178.08735,14,45.0,Cc1cc(O)c(C(C)C)cc1N=O,7
+neg,test,1807,NEG-C011698,Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C,[M-H]-,173616,173618,301.10815,22,30.0,Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C,7
+neg,test,1808,NEG-C011701,Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,[M-H]-,404880,404882,503.07724,33,75.0,Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c7c(c65)c(c34)c2c18,7
+neg,test,1809,NEG-C011702,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,[M-H]-,363828,363830,433.14051,150,20.0,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,7
+neg,test,1810,NEG-C011713,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,[M-H]-,496634,496636,439.16633,17,60.0,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,4
+neg,test,1811,NEG-C011721,Cc1cc(O)cc2c(=O)oc(CO)cc12,[M-H]-,504027,504029,205.05063,86,20.0,Cc1c2cc(CO)oc(=O)c2cc(O)c1,4
+neg,test,1812,NEG-C011727,Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C,[M-H]-,183684,183686,346.12309,14,60.0,Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C,15
+neg,test,1813,NEG-C011751,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O,[M-H]-,309874,309876,415.10346,29,15.0,Cc1cc2c(C(=O)c3c(cccc3O)C2=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,4
+neg,test,1814,NEG-C011753,Cc1cc(Oc2ccncc2)ccc1NC(=O)NCC12CCC(CO)(CC1)OC2,[M-H]-,342175,342177,396.19288,14,20.0,Cc1c(NC(=O)NCC23CCC(CO)(CC2)OC3)ccc(Oc2ccncc2)c1,4
+neg,test,1815,NEG-C011758,Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1,[M-H]-,50822,50824,332.06319,50,30.0,Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1,4
+neg,test,1816,NEG-C011767,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl,[M-H]-,558223,558225,297.96162,76,20.0,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,7
+neg,test,1817,NEG-C011774,Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl,[M-H]-,28963,28965,328.06405,17,60.0,Cc1c(Cl)ccc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)c1,7
+neg,test,1818,NEG-C011796,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,[M-H]-,455860,455862,305.06149,9,20.0,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,7
+neg,test,1819,NEG-C011806,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,[M-H]-,364837,364839,412.1779,94,20.0,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1,7
+neg,test,1820,NEG-C011808,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,[M-H]-,248882,248884,369.13684,54,20.0,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)c2F)[nH]1,4
+neg,test,1821,NEG-C011822,Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2,[M-H]-,350639,350641,476.14388,40,20.0,Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2,4
+neg,test,1822,NEG-C011830,Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C,[M-H]-,126603,126605,348.08236,13,20.0,Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C,7
+neg,test,1823,NEG-C011837,Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1,[M-H]-,310253,310255,395.12803,12,30.0,Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1,7
+neg,test,1824,NEG-C011838,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,[M-H]-,528996,528998,326.10656,3,20.0,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,1
+neg,test,1825,NEG-C011839,Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1,[M-H]-,160906,160908,341.0295,4,20.0,Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1,2
+neg,test,1826,NEG-C011845,Cc1cc2ccccc2n1CC(=O)NC(CCO)C(=O)O,[M-H]-,99522,99524,289.11938,20,30.0,Cc1cc2ccccc2n1CC(=O)NC(CCO)C(=O)O,4
+neg,test,1827,NEG-C011846,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,538395,538397,335.14012,27,30.0,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,7
+neg,test,1828,NEG-C011849,Cc1cc2n(n1)CCC(=O)N2CC(=O)O,[M-H]-,440176,440178,208.07277,16,30.0,Cc1nn2CCC(=O)N(CC(=O)O)c2c1,7
+neg,test,1829,NEG-C011855,Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C,[M-H]-,190706,190708,316.14891,23,20.0,Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C,5
+neg,test,1830,NEG-C011858,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,[M-H]-,184160,184162,455.09734,19,20.0,Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1nc(=O)[nH]c(=O)c-1n2,7
+neg,test,1831,NEG-C011859,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,[M-H]-,395168,395170,784.14986,10,60.0,Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1nc(=O)[nH]c(=O)c-1n2,12
+neg,test,1832,NEG-C011870,Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3,[M-H]-,132121,132123,326.10811,6,20.0,Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3,0
+neg,test,1833,NEG-C011879,Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C,[M-H]-,311988,311990,350.13978,18,20.0,Cc1cc2c(cc1C)c(CC(=O)NC(Cc1ccccc1)C(=O)O)co2,4
+neg,test,1834,NEG-C011882,Cc1cc[nH]c(=O)c1C(=O)O,[M-H]-,433340,433342,152.03532,9,20.0,Cc1c(C(=O)O)c(=O)[nH]cc1,7
+neg,test,1835,NEG-C011894,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,[M-H]-,202537,202539,348.09246,20,20.0,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,7
+neg,test,1836,NEG-C011897,Cc1ccc(-c2cc(C(=O)NC3(CO)CC3)[nH]n2)cc1,[M-H]-,96056,96058,270.1248,21,30.0,Cc1ccc(-c2n[nH]c(C(=O)NC3(CO)CC3)c2)cc1,7
+neg,test,1837,NEG-C011905,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,[M-H]-,521927,521929,380.06861,33,60.0,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,15
+neg,test,1838,NEG-C011912,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,[M-H]-,489531,489533,429.15438,8,20.0,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,4
+neg,test,1839,NEG-C011944,Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1,[M-H]-,267614,267616,354.19355,4,30.0,Cc1ccc(-c2nn(CC(=O)NC3CCCC34CCOCC4)nn2)cc1,2
+neg,test,1840,NEG-C011950,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,[M-H]-,454763,454765,337.0976,23,20.0,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,4
+neg,test,1841,NEG-C011965,Cc1ccc(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)c(C)c1,[M-H]-,188394,188396,329.16192,8,20.0,Cc1cc(C)c(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)cc1,7
+neg,test,1842,NEG-C011973,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,[M-H]-,240790,240792,428.00738,6,20.0,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,4
+neg,test,1843,NEG-C011986,Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1,[M-H]-,221896,221898,322.16733,15,20.0,Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1,7
+neg,test,1844,NEG-C011987,Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1,[M-H]-,39000,39002,331.04413,40,20.0,Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1,7
+neg,test,1845,NEG-C011989,Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1,[M-H]-,365588,365590,483.10539,38,20.0,Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cc(O)c(C(=O)O)cc3)C2=O)cc1,7
+neg,test,1846,NEG-C011995,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,[M-H]-,522393,522395,324.09898,15,20.0,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,4
+neg,test,1847,NEG-C012001,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C,[M-H]-,541593,541595,364.10129,34,30.0,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,7
+neg,test,1848,NEG-C012011,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,[M-H]-,450256,450258,236.09283,19,20.0,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,3
+neg,test,1849,NEG-C012020,Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C,[M-H]-,315518,315520,332.17684,36,20.0,Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C,5
+neg,test,1850,NEG-C012022,Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1NS(C)(=O)=O,[M-H]-,326814,326816,435.20715,4,45.0,Cc1c(NS(C)(=O)=O)cc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1,3
+neg,test,1851,NEG-C012024,Cc1ccc(C(=O)N2CCOC(c3nn[nH]n3)C2)cc1,[M-H]-,43795,43797,272.1153,30,60.0,Cc1ccc(C(=O)N2CCOC(c3n[nH]nn3)C2)cc1,7
+neg,test,1852,NEG-C012025,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,[M-H]-,451579,451581,325.00157,3,45.0,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,2
+neg,test,1853,NEG-C012048,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,[M-H]-,523502,523504,330.10148,10,30.0,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,4
+neg,test,1854,NEG-C012054,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,[M-H]-,167959,167961,342.09179,19,30.0,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,7
+neg,test,1855,NEG-C012071,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1,[M-H]-,331422,331424,343.1452,51,20.0,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1,4
+neg,test,1856,NEG-C012075,Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1,[M-H]-,203939,203941,323.08597,15,30.0,Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1,4
+neg,test,1857,NEG-C012078,Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1,[M-H]-,204773,204775,351.09212,19,20.0,Cc1ccc(C(=O)Nc2c(C(N)=O)nc(Nc3ccccc3)s2)cc1,4
+neg,test,1858,NEG-C012087,Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C,[M-H]-,213681,213683,324.13537,4,20.0,Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C,4
+neg,test,1859,NEG-C012097,Cc1ccc(C(C)(O)C(=O)/C=C/C(C)(C)O)c(O)c1,[M-H]-,107465,107467,263.12888,90,20.0,Cc1cc(O)c(C(C)(O)C(=O)/C=C/C(C)(C)O)cc1,4
+neg,test,1860,NEG-C012103,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1,[M-H]-,313039,313041,333.16085,50,20.0,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1,7
+neg,test,1861,NEG-C012104,Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1,[M-H]-,186546,186548,317.13292,25,15.0,Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1,7
+neg,test,1862,NEG-C012106,Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1,[M-H]-,181368,181370,327.12851,76,20.0,Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1,7
+neg,test,1863,NEG-C012110,Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1,[M-H]-,133639,133641,338.06232,11,20.0,Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1,7
+neg,test,1864,NEG-C012111,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,[M-H]-,468934,468936,412.02237,3,30.0,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,4
+neg,test,1865,NEG-C012117,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,[M-H]-,331336,331338,428.09735,49,45.0,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,7
+neg,test,1866,NEG-C012125,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1,[M-H]-,529832,529834,348.15783,14,45.0,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,7
+neg,test,1867,NEG-C012130,Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1,[M-H]-,256618,256620,338.13326,25,20.0,Cc1cc(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c(C)cc1,3
+neg,test,1868,NEG-C012147,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,[M-H]-,90575,90577,300.08122,6,30.0,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,7
+neg,test,1869,NEG-C012162,Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1,[M-H]-,222185,222187,370.13432,22,30.0,Cc1cc(S(=O)(=O)NCCNc2nnc(-n3cccc3)cc2)c(C)cc1,7
+neg,test,1870,NEG-C012176,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,[M-H]-,158935,158937,322.0865,4,60.0,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,4
+neg,test,1871,NEG-C012181,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,[M-H]-,246504,246506,337.11938,64,20.0,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,4
+neg,test,1872,NEG-C012206,Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cccc(F)c4)C3)C2=O)cc1,[M-H]-,333745,333747,394.15724,43,20.0,Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cc(F)ccc4)C3)C2=O)cc1,7
+neg,test,1873,NEG-C012211,Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1,[M-H]-,282105,282107,303.15029,16,60.0,Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1,7
+neg,test,1874,NEG-C012212,Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3C2)cc1,[M-H]-,365198,365200,437.17946,6,30.0,Cc1ccc(CN2CCc3c(C2)c(=O)n(CC(=O)NCc2c(F)cc(F)cc2)cn3)cc1,4
+neg,test,1875,NEG-C012222,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,[M-H]-,134538,134540,301.10162,10,20.0,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,4
+neg,test,1876,NEG-C012232,Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1,[M-H]-,334104,334106,393.12784,9,60.0,Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1,4
+neg,test,1877,NEG-C012233,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,[M-H]-,367129,367131,389.18707,13,20.0,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,7
+neg,test,1878,NEG-C012234,Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccccc2)cc1,[M-H]-,132555,132557,302.08564,39,60.0,Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccccc2)cc1,7
+neg,test,1879,NEG-C012238,Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1,[M-H]-,109521,109523,278.13978,24,20.0,Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1,4
+neg,test,1880,NEG-C012240,Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCOC2(CCC2)C1,[M-H]-,319861,319863,350.1874,14,30.0,Cc1c(NC(=O)N2CCOC3(CCC3)C2)cc(Cc2ccccn2)cc1,4
+neg,test,1881,NEG-C012241,Cc1ccc(Cc2ccccn2)cc1NC(=O)c1cncc(N2CCOCC2)c1,[M-H]-,353683,353685,387.18265,14,45.0,Cc1c(NC(=O)c2cc(N3CCOCC3)cnc2)cc(Cc2ccccn2)cc1,4
+neg,test,1882,NEG-C012247,Cc1ccc(Cl)c(S(=O)(=O)NC2(CC(=O)O)CCOC2)c1,[M-H]-,45021,45023,332.0365,19,20.0,Cc1cc(S(=O)(=O)NC2(CC(=O)O)CCOC2)c(Cl)cc1,4
+neg,test,1883,NEG-C012249,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,[M-H]-,36533,36535,309.01062,7,45.0,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,4
+neg,test,1884,NEG-C012258,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2,[M-H]-,457170,457172,352.05281,11,20.0,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,7
+neg,test,1885,NEG-C012273,Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ncn[nH]1,[M-H]-,14095,14097,299.0375,34,20.0,Cc1c(S(=O)(=O)NCCc2ncn[nH]2)cc(Cl)cc1,4
+neg,test,1886,NEG-C012274,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,[M-H]-,356842,356844,408.19288,4,20.0,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,4
+neg,test,1887,NEG-C012278,Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1,[M-H]-,162056,162058,341.10554,16,60.0,Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1,7
+neg,test,1888,NEG-C012279,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,[M-H]-,541322,541324,374.14226,4,20.0,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,4
+neg,test,1889,NEG-C012285,Cc1ccc(F)cc1NC(=O)C(C)n1nc(C(F)(F)F)ccc1=O,[M-H]-,85887,85889,342.08711,20,20.0,Cc1ccc(F)cc1NC(=O)C(C)n1nc(C(F)(F)F)ccc1=O,7
+neg,test,1890,NEG-C012294,Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1,[M-H]-,248212,248214,341.10623,14,30.0,Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1,3
+neg,test,1891,NEG-C012300,Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl,[M-H]-,166253,166255,331.08549,14,60.0,Cc1c(Cl)cc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,2
+neg,test,1892,NEG-C012315,Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,[M-H]-,230624,230626,299.1765,3,30.0,Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,3
+neg,test,1893,NEG-C012320,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,[M-H]-,289517,289519,336.17175,10,20.0,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,4
+neg,test,1894,NEG-C012346,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2)nc1,[M-H]-,316111,316113,424.14488,42,20.0,Cc1cnc(NC(=O)C2CCCN(S(=O)(=O)c3cn(-c4ccccc4)nc3)C2)cc1,4
+neg,test,1895,NEG-C012359,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,[M-H]-,517693,517695,318.12594,27,60.0,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,7
+neg,test,1896,NEG-C012366,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,[M-H]-,139175,139177,316.13028,8,30.0,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,4
+neg,test,1897,NEG-C012372,Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1,[M-H]-,168345,168347,310.10196,18,20.0,Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1,8
+neg,test,1898,NEG-C012373,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,[M-H]-,247127,247129,365.10777,20,20.0,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,4
+neg,test,1899,NEG-C012386,Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1,[M-H]-,168125,168127,326.11463,63,20.0,Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1,7
+neg,test,1900,NEG-C012391,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1,[M-H]-,489828,489830,445.15645,7,20.0,Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1,0
+neg,test,1901,NEG-C012393,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,[M-H]-,335818,335820,344.17684,15,20.0,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,7
+neg,test,1902,NEG-C012395,Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1,[M-H]-,232990,232992,314.1874,12,60.0,Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1,7
+neg,test,1903,NEG-C012401,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1,[M-H]-,520214,520216,346.13432,26,20.0,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,4
+neg,test,1904,NEG-C012406,Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1,[M-H]-,403410,403412,496.28303,9,30.0,Cc1ccc(NC(=O)Nc2c(N(CC(C)C)CC(C)C)ccc(-c3ccccc3-c3n[nH]nn3)c2)cc1,7
+neg,test,1905,NEG-C012408,Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,[M-H]-,211406,211408,305.14078,4,60.0,Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,7
+neg,test,1906,NEG-C012412,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,[M-H]-,523156,523158,306.13603,15,20.0,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,4
+neg,test,1907,NEG-C012415,Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,[M-H]-,139670,139672,300.11761,8,60.0,Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,7
+neg,test,1908,NEG-C012419,Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C,[M-H]-,137637,137639,268.14554,20,20.0,Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C,6
+neg,test,1909,NEG-C012433,Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,[M-H]-,391491,391493,450.19355,3,20.0,Cc1c(Nc2cc3c(cc2)ncn(C)c3=O)cc(NC(=O)c2cc(C(C)(C)C#N)ccc2)cc1,5
+neg,test,1910,NEG-C012435,Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1,[M-H]-,331409,331411,343.1452,66,20.0,Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1,7
+neg,test,1911,NEG-C012450,Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1,[M-H]-,104413,104415,300.12884,16,20.0,Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1,7
+neg,test,1912,NEG-C012457,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,[M-H]-,39123,39125,338.98084,11,20.0,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,4
+neg,test,1913,NEG-C012459,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,[M-H]-,456210,456212,319.05581,24,30.0,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,7
+neg,test,1914,NEG-C012461,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,[M-H]-,512753,512755,338.02593,133,20.0,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,4
+neg,test,1915,NEG-C012465,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,[M-H]-,472327,472329,473.05706,24,20.0,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,6
+neg,test,1916,NEG-C012468,Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O,[M-H]-,383516,383518,498.12415,8,45.0,Cc1c(NS(C)(=O)=O)cc(Nc2ncnc(-c3cc(N4C(=O)c5ccccc5C4=O)ccc3)c2)cc1,3
+neg,test,1917,NEG-C012487,Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1,[M-H]-,132448,132450,254.11865,6,20.0,Cc1cc(NC(=O)CCc2ccccc2)c(O)cc1,4
+neg,test,1918,NEG-C012492,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,[M-H]-,100293,100295,317.10777,8,20.0,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,4
+neg,test,1919,NEG-C012503,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,[M-H]-,253042,253044,339.13503,42,45.0,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,7
+neg,test,1920,NEG-C012517,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)c(Cl)c2)cc1,[M-H]-,83126,83128,340.98115,30,20.0,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)c(Cl)c2)cc1,3
+neg,test,1921,NEG-C012523,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,[M-H]-,364701,364703,432.13874,35,60.0,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,7
+neg,test,1922,NEG-C012528,Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O,[M-H]-,4027,4029,242.04925,14,60.0,Cc1c(C(=O)O)cc(S(=O)(=O)N(C)C)cc1,7
+neg,test,1923,NEG-C012530,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,[M-H]-,442292,442294,262.02132,19,60.0,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,4
+neg,test,1924,NEG-C012567,Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1,[M-H]-,119419,119421,358.03256,81,20.0,Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1,4
+neg,test,1925,NEG-C012574,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,[M-H]-,467996,467998,329.09654,13,20.0,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,7
+neg,test,1926,NEG-C012582,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,[M-H]-,289023,289025,389.13407,23,45.0,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,7
+neg,test,1927,NEG-C012583,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1,[M-H]-,254853,254855,391.08886,3,20.0,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1,7
+neg,test,1928,NEG-C012589,Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C,[M-H]-,176061,176063,344.10744,29,20.0,Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C,7
+neg,test,1929,NEG-C012596,Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,[M-H]-,64988,64990,324.03697,3,20.0,Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,4
+neg,test,1930,NEG-C012614,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,[M-H]-,287841,287843,397.13399,3,20.0,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,5
+neg,test,1931,NEG-C012621,Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1,[M-H]-,128009,128011,327.09212,8,60.0,Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1,7
+neg,test,1932,NEG-C012632,Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1,[M-H]-,61877,61879,301.07647,14,60.0,Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1,4
+neg,test,1933,NEG-C012641,Cc1ccc2[nH]c(C(=O)NCc3cc(C)on3)cc2c1,[M-H]-,90414,90416,268.10915,10,60.0,Cc1cc2c(cc1)[nH]c(C(=O)NCc1noc(C)c1)c2,4
+neg,test,1934,NEG-C012648,Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1,[M-H]-,116263,116265,342.03188,8,20.0,Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1,4
+neg,test,1935,NEG-C012656,Cc1ccc2[nH]nc(C(=O)O)c2c1,[M-H]-,445187,445189,175.0513,16,15.0,Cc1cc2c(cc1)[nH]nc2C(=O)O,4
+neg,test,1936,NEG-C012670,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,[M-H]-,377068,377070,461.18577,24,20.0,Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2,4
+neg,test,1937,NEG-C012672,Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,[M-H]-,383154,383156,477.13484,48,60.0,Cc1c(Nc2c(-c3c4[nH]cnc4ncn3)cccn2)c2c(cc1)c(Nc1ccc(Cl)cc1)ncc2,4
+neg,test,1938,NEG-C012673,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,[M-H]-,533558,533560,336.13537,26,60.0,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,7
+neg,test,1939,NEG-C012678,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccnc(C)n1)C2=O,[M-H]-,165080,165082,323.11496,14,20.0,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1nc(C)ncc1)C2=O,4
+neg,test,1940,NEG-C012680,Cc1ccc2c(c1)C(NC(=O)NCC1CCC(C(N)=O)O1)C(C)C2,[M-H]-,233176,233178,330.18232,18,30.0,Cc1cc2c(cc1)CC(C)C2NC(=O)NCC1CCC(C(N)=O)O1,4
+neg,test,1941,NEG-C012684,Cc1ccc2c(c1)CCC2NS(=O)(=O)c1cnc2onc(C)c2c1,[M-H]-,167868,167870,342.09179,102,60.0,Cc1cc2c(cc1)C(NS(=O)(=O)c1cc3c(nc1)onc3C)CC2,7
+neg,test,1942,NEG-C012692,Cc1ccc2c(c1)ncn2CC(=O)O,[M-H]-,304,306,189.06695,17,20.0,Cc1cc2c(cc1)n(CC(=O)O)cn2,4
+neg,test,1943,NEG-C012700,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,[M-H]-,481553,481555,346.10196,11,60.0,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,12
+neg,test,1944,NEG-C012705,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,[M-H]-,161347,161349,325.08616,8,45.0,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,4
+neg,test,1945,NEG-C012713,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,[M-H]-,527851,527853,307.09106,9,45.0,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,4
+neg,test,1946,NEG-C012715,Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1,[M-H]-,275463,275465,347.08597,7,60.0,Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1,4
+neg,test,1947,NEG-C012731,Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1,[M-H]-,88033,88035,285.08808,9,20.0,Cc1cc2c(cc1)oc(C(=O)NC1CCC(=O)NC1=O)c2,4
+neg,test,1948,NEG-C012736,Cc1ccc2oc(N3CCC(c4nc5ccccc5[nH]4)CC3)nc2c1,[M-H]-,282840,282842,331.15643,11,45.0,Cc1cc2c(cc1)oc(N1CCC(c3nc4ccccc4[nH]3)CC1)n2,7
+neg,test,1949,NEG-C012749,Cc1cccc(-c2ccc(C(=O)O)c(=O)[nH]2)c1,[M-H]-,37436,37438,228.06662,28,60.0,Cc1cc(-c2ccc(C(=O)O)c(=O)[nH]2)ccc1,7
+neg,test,1950,NEG-C012762,Cc1cccc(-c2nnc3n2CC(C(=O)Nc2cc(C)ccn2)CC3)c1,[M-H]-,285191,285193,346.16733,10,60.0,Cc1cc(-c2nnc3CCC(C(=O)Nc4nccc(C)c4)Cn32)ccc1,4
+neg,test,1951,NEG-C012763,Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1,[M-H]-,64015,64017,256.10915,9,30.0,Cc1cc(-c2nnc3CCC(C(=O)O)Cn32)ccc1,7
+neg,test,1952,NEG-C012772,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F,[M-H]-,530286,530288,327.16266,38,45.0,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,4
+neg,test,1953,NEG-C012783,Cc1cccc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)c1,[M-H]-,142774,142776,303.13503,14,30.0,Cc1cc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)ccc1,7
+neg,test,1954,NEG-C012791,Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1,[M-H]-,59560,59562,318.03764,22,15.0,Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1,4
+neg,test,1955,NEG-C012803,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1,[M-H]-,506792,506794,244.06153,7,60.0,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,4
+neg,test,1956,NEG-C012805,Cc1cccc(C(=O)O)c1NC(=O)c1ccoc1C,[M-H]-,59918,59920,258.07718,29,20.0,Cc1c(NC(=O)c2c(C)occ2)c(C(=O)O)ccc1,7
+neg,test,1957,NEG-C012809,Cc1cccc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)c1,[M-H]-,109731,109733,326.10677,28,20.0,Cc1cc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)ccc1,4
+neg,test,1958,NEG-C012819,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,[M-H]-,517369,517371,314.09687,14,60.0,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,4
+neg,test,1959,NEG-C012820,Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnc(-n2ccnc2)c1,[M-H]-,288095,288097,377.17315,8,15.0,Cc1c(NC(=O)CNC(=O)NCc2cc(-n3ccnc3)ncc2)c(C)ccc1,4
+neg,test,1960,NEG-C012822,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C,[M-H]-,337990,337992,375.18265,7,30.0,Cc1c(NC(=O)CNC(=O)c2c(C)n(Cc3ccccc3)nc2)c(C)ccc1,15
+neg,test,1961,NEG-C012836,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,[M-H]-,417352,417354,627.35519,33,20.0,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCCNC2=O)c(C)ccc1,4
+neg,test,1962,NEG-C012843,Cc1cccc(C2CCCN2C(=O)c2csc(=O)[nH]2)c1C,[M-H]-,134554,134556,301.10162,11,45.0,Cc1c(C)c(C2CCCN2C(=O)c2csc(=O)[nH]2)ccc1,4
+neg,test,1963,NEG-C012844,Cc1cccc(CC(=O)NC2(C(=O)O)CCCC2)c1,[M-H]-,104549,104551,260.12922,10,30.0,Cc1cc(CC(=O)NC2(C(=O)O)CCCC2)ccc1,4
+neg,test,1964,NEG-C012846,Cc1cccc(CC(=O)NCC2(O)CCCc3sccc32)c1,[M-H]-,222594,222596,314.12202,6,20.0,Cc1cccc(CC(=O)NCC2(O)CCCc3sccc32)c1,3
+neg,test,1965,NEG-C012851,Cc1cccc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,[M-H]-,287529,287531,349.167,12,15.0,Cc1cc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)ccc1,4
+neg,test,1966,NEG-C012857,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,[M-H]-,176046,176048,344.10744,6,30.0,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,4
+neg,test,1967,NEG-C012859,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,[M-H]-,176035,176037,344.10744,10,60.0,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,7
+neg,test,1968,NEG-C012862,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1,[M-H]-,478246,478248,382.06894,34,20.0,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,4
+neg,test,1969,NEG-C012865,Cc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1,[M-H]-,109534,109536,278.13978,27,20.0,Cc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1,4
+neg,test,1970,NEG-C012870,Cc1cccc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)c1,[M-H]-,242074,242076,395.06419,8,60.0,Cc1cc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)ccc1,4
+neg,test,1971,NEG-C012874,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,[M-H]-,479119,479121,304.14554,38,20.0,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,7
+neg,test,1972,NEG-C012875,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,[M-H]-,551519,551521,447.24016,15,60.0,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,4
+neg,test,1973,NEG-C012877,Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4n3)CC2)c1C,[M-H]-,254119,254121,351.14627,94,20.0,Cc1c(C)c(N2CCN(C(=O)c3nc4c(cc3)oc(=O)[nH]4)CC2)ccc1,5
+neg,test,1974,NEG-C012881,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,[M-H]-,488034,488036,337.19215,7,20.0,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,3
+neg,test,1975,NEG-C012885,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,[M-H]-,538406,538408,335.14012,6,20.0,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,4
+neg,test,1976,NEG-C012892,Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1,[M-H]-,253920,253922,335.15135,12,20.0,Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1,0
+neg,test,1977,NEG-C012895,Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1,[M-H]-,45495,45497,247.10882,8,20.0,Cc1cc(NC(=O)N2CCC[C@@H]2C(=O)O)ccc1,7
+neg,test,1978,NEG-C012896,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,[M-H]-,232350,232352,339.19388,16,30.0,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,7
+neg,test,1979,NEG-C012899,Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1,[M-H]-,214583,214585,320.15168,7,20.0,Cc1cc(NC(=O)NC(Cn2nccn2)c2ccccc2)ccc1,4
+neg,test,1980,NEG-C012904,Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1,[M-H]-,276856,276858,374.10811,6,20.0,Cc1cc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)ccc1,5
+neg,test,1981,NEG-C012907,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,[M-H]-,482848,482850,398.118,12,30.0,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,4
+neg,test,1982,NEG-C012930,Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1,[M-H]-,305383,305385,345.12447,15,60.0,Cc1c(NC(=O)c2cncc(-c3cc4c(cc3)OCC4)c2)c(O)ccc1,7
+neg,test,1983,NEG-C012936,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,[M-H]-,170236,170238,346.09639,31,20.0,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,7
+neg,test,1984,NEG-C012945,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,[M-H]-,305299,305301,334.12488,8,45.0,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,2
+neg,test,1985,NEG-C012956,Cc1cccc2[nH]c(C(=O)O)cc12,[M-H]-,9615,9617,174.05605,9,20.0,Cc1c2cc(C(=O)O)[nH]c2ccc1,7
+neg,test,1986,NEG-C012971,Cc1cccc2cc(C(=O)O)oc12,[M-H]-,8590,8592,175.04007,8,15.0,Cc1c2oc(C(=O)O)cc2ccc1,4
+neg,test,1987,NEG-C012978,Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12,[M-H]-,56558,56560,428.92339,10,45.0,Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12,7
+neg,test,1988,NEG-C012979,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,[M-H]-,156119,156121,319.05875,72,20.0,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,5
+neg,test,1989,NEG-C012984,Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1,[M-H]-,336716,336718,404.15506,11,30.0,Cc1ccccc1-c1c(NCCC(=O)NC(C)c2cccs2)n2ccncc2n1,7
+neg,test,1990,NEG-C012989,Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1,[M-H]-,199076,199078,319.10006,12,20.0,Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1,7
+neg,test,1991,NEG-C012992,Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,[M-H]-,353859,353861,419.17248,6,20.0,Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,2
+neg,test,1992,NEG-C013014,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,[M-H]-,384481,384483,447.14809,14,60.0,Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1,12
+neg,test,1993,NEG-C013021,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,[M-H]-,466297,466299,312.08775,4,20.0,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,2
+neg,test,1994,NEG-C013033,Cc1ccccc1CC1CN(C(=O)Nc2cnn(C(F)F)c2)C1,[M-H]-,133725,133727,319.13759,23,30.0,Cc1ccccc1CC1CN(C(=O)Nc2cn(C(F)F)nc2)C1,4
+neg,test,1995,NEG-C013036,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,[M-H]-,480097,480099,469.02607,5,20.0,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,4
+neg,test,1996,NEG-C013041,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,[M-H]-,319443,319445,467.08715,4,30.0,Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1,7
+neg,test,1997,NEG-C013043,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,[M-H]-,470069,470071,329.14416,52,20.0,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,7
+neg,test,1998,NEG-C013050,Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1,[M-H]-,260157,260159,369.13907,62,20.0,Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1,5
+neg,test,1999,NEG-C013070,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,[M-H]-,283143,283145,347.15135,34,20.0,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,7
+neg,test,2000,NEG-C013072,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,[M-H]-,362460,362462,395.15135,14,45.0,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,7
+neg,test,2001,NEG-C013081,Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1,[M-H]-,164514,164516,311.08597,20,20.0,Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1,4
+neg,test,2002,NEG-C013089,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,[M-H]-,483207,483209,337.15577,10,60.0,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,7
+neg,test,2003,NEG-C013093,Cc1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,[M-H]-,159797,159799,309.08808,6,20.0,Cc1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,7
+neg,test,2004,NEG-C013095,Cc1ccccc1OCC(=O)NNS(=O)(=O)c1ccccc1,[M-H]-,93765,93767,319.0758,16,20.0,Cc1ccccc1OCC(=O)NNS(=O)(=O)c1ccccc1,4
+neg,test,2005,NEG-C013102,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,[M-H]-,459017,459019,256.14554,7,60.0,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,7
+neg,test,2006,NEG-C013103,Cc1cccnc1C(=O)N[C@@H](CC(C)C)C(=O)O,[M-H]-,48804,48806,249.12447,17,20.0,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)nccc1,4
+neg,test,2007,NEG-C013106,Cc1cccnc1Nc1nc(-c2cccc(-n3cnnn3)c2)cs1,[M-H]-,119646,119648,334.08804,14,20.0,Cc1c(Nc2nc(-c3cc(-n4cnnn4)ccc3)cs2)nccc1,9
+neg,test,2008,NEG-C013109,Cc1ccn(-c2cccc(NC(=O)c3cc(-c4ccoc4)n[nH]3)c2)n1,[M-H]-,202336,202338,332.1153,69,20.0,Cc1nn(-c2cccc(NC(=O)c3cc(-c4cocc4)n[nH]3)c2)cc1,7
+neg,test,2009,NEG-C013114,Cc1ccn(CC(C)(O)C(=O)O)c(=O)c1,[M-H]-,3941,3943,210.07718,21,20.0,Cc1cc(=O)n(CC(C)(O)C(=O)O)cc1,7
+neg,test,2010,NEG-C013124,Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,[M-H]-,255971,255973,322.1561,10,20.0,Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,3
+neg,test,2011,NEG-C013125,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1,[M-H]-,278213,278215,345.1357,15,45.0,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1,7
+neg,test,2012,NEG-C013128,Cc1ccnc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)n1,[M-H]-,305193,305195,362.13103,8,60.0,Cc1nc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)ncc1,4
+neg,test,2013,NEG-C013136,Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1,[M-H]-,82956,82958,324.03831,20,60.0,Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1,7
+neg,test,2014,NEG-C013145,Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1,[M-H]-,162453,162455,308.08631,22,60.0,Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1,7
+neg,test,2015,NEG-C013149,Cc1ccsc1C(O)CNC(=O)C(c1ccccc1)c1ccccc1,[M-H]-,311904,311906,350.12202,17,15.0,Cc1ccsc1C(O)CNC(=O)C(c1ccccc1)c1ccccc1,4
+neg,test,2016,NEG-C013166,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,[M-H]-,4588,4590,257.07791,16,20.0,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,7
+neg,test,2017,NEG-C013169,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,[M-H]-,2700,2702,223.07243,18,20.0,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,4
+neg,test,2018,NEG-C013178,Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1,[M-H]-,146407,146409,314.16225,53,20.0,Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1,4
+neg,test,2019,NEG-C013191,Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1,[M-H]-,73902,73904,256.15677,3,60.0,Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1,4
+neg,test,2020,NEG-C013193,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,[M-H]-,497329,497331,551.13031,5,15.0,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,4
+neg,test,2021,NEG-C013197,Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1,[M-H]-,232059,232061,343.15981,8,20.0,Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1,4
+neg,test,2022,NEG-C013200,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,[M-H]-,332102,332104,431.14733,5,45.0,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,3
+neg,test,2023,NEG-C013203,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,[M-H]-,338973,338975,472.16695,3,20.0,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,0
+neg,test,2024,NEG-C013206,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,[M-H]-,395911,395913,523.24968,16,45.0,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,24
+neg,test,2025,NEG-C013217,Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,[M-H]-,308905,308907,343.15643,15,30.0,Cc1c(C(=O)NCCc2c[nH]c3ccccc23)n(-c2ccccc2)nc1,4
+neg,test,2026,NEG-C013223,Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1,[M-H]-,31963,31965,339.11081,123,20.0,Cc1c(S(=O)(=O)NC2CCN(CC(F)(F)F)CC2)n(C)nc1,6
+neg,test,2027,NEG-C013230,Cc1cnn(C)c1S(=O)(=O)Nc1ccc(CCCC(=O)O)cc1,[M-H]-,103386,103388,336.10235,15,20.0,Cc1c(S(=O)(=O)Nc2ccc(CCCC(=O)O)cc2)n(C)nc1,7
+neg,test,2028,NEG-C013243,Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1,[M-H]-,119061,119063,381.06385,5,30.0,Cc1coc(NC(=O)c2c(N)c3c(C(F)(F)F)c4c(CCC4)nc3s2)n1,1
+neg,test,2029,NEG-C013245,Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12,[M-H]-,383661,383663,457.14051,13,20.0,Cc1coc2cc3c(cc12)c(C)c(CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c(=O)o3,7
+neg,test,2030,NEG-C013254,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,[M-H]-,519736,519738,315.12851,5,60.0,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,4
+neg,test,2031,NEG-C013256,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,[M-H]-,463078,463080,320.07844,12,30.0,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,4
+neg,test,2032,NEG-C013261,Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1,[M-H]-,91089,91091,316.05838,5,60.0,Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1,7
+neg,test,2033,NEG-C013269,Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1,[M-H]-,128378,128380,343.08704,22,15.0,Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1,4
+neg,test,2034,NEG-C013278,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,[M-H]-,544507,544509,439.10458,9,20.0,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,4
+neg,test,2035,NEG-C013290,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,[M-H]-,50375,50377,280.13028,21,30.0,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,4
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+neg,test,2037,NEG-C013310,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,[M-H]-,503472,503474,310.0171,29,20.0,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,7
+neg,test,2038,NEG-C013320,Cc1nc(-c2cc(C(=O)O)n(C)c2)cs1,[M-H]-,443,445,221.03902,5,60.0,Cc1nc(-c2cn(C)c(C(=O)O)c2)cs1,7
+neg,test,2039,NEG-C013346,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,[M-H]-,480202,480204,324.17175,7,20.0,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,4
+neg,test,2040,NEG-C013350,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,[M-H]-,527331,527333,385.00157,14,60.0,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,7
+neg,test,2041,NEG-C013355,Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1,[M-H]-,180776,180778,311.15135,7,20.0,Cc1c(CC(=O)NC(C)C2CC2)c(=O)[nH]c(-c2cnccc2)n1,6
+neg,test,2042,NEG-C013363,Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1,[M-H]-,355310,355312,430.1997,35,20.0,Cc1c(Oc2cc(-c3cn(C)nc3)ncc2)ccc(-c2cnc(NC(C)C)n(C)c2=O)n1,3
+neg,test,2043,NEG-C013365,Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1,[M-H]-,132148,132150,326.10811,4,60.0,Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1,7
+neg,test,2044,NEG-C013374,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,[M-H]-,314087,314089,457.11873,60,60.0,Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2)[nH]1,12
+neg,test,2045,NEG-C013375,Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1,[M-H]-,100280,100282,317.10777,11,20.0,Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1,4
+neg,test,2046,NEG-C013386,Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1,[M-H]-,41570,41572,312.10777,11,20.0,Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1,4
+neg,test,2047,NEG-C013413,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,[M-H]-,350293,350295,410.17348,18,20.0,Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1,4
+neg,test,2048,NEG-C013419,Cc1nc(C)n(CCC(=O)O)n1,[M-H]-,431267,431269,168.07785,10,20.0,Cc1nn(CCC(=O)O)c(C)n1,4
+neg,test,2049,NEG-C013424,Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1,[M-H]-,290865,290867,360.19422,6,20.0,Cc1nc(C2CCCN(c3nc(-c4cnccc4)nc4c3CCC4)C2)n[nH]1,6
+neg,test,2050,NEG-C013426,Cc1nc(C2CCCOC2)sc1C(=O)NCc1cccc(O)c1,[M-H]-,180060,180062,331.11219,21,20.0,Cc1c(C(=O)NCc2cc(O)ccc2)sc(C2CCCOC2)n1,4
+neg,test,2051,NEG-C013430,Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1,[M-H]-,214692,214694,320.15168,21,60.0,Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1,7
+neg,test,2052,NEG-C013441,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,[M-H]-,18043,18045,250.13095,25,30.0,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,7
+neg,test,2053,NEG-C013446,Cc1nc(CC(C)C)sc1C(=O)O,[M-H]-,442046,442048,198.05942,5,20.0,Cc1c(C(=O)O)sc(CC(C)C)n1,4
+neg,test,2054,NEG-C013453,Cc1nc(Cc2ccccc2)sc1C(=O)O,[M-H]-,23089,23091,232.04377,10,20.0,Cc1c(C(=O)O)sc(Cc2ccccc2)n1,4
+neg,test,2055,NEG-C013457,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,[M-H]-,461350,461352,306.09965,32,20.0,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,15
+neg,test,2056,NEG-C013461,Cc1nc(N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c2cnn(C)c2n1,[M-H]-,310807,310809,403.18005,22,20.0,Cc1nc(N(C)C2CN(c3nnc(-c4ccc(F)cc4)cc3)C2)c2cnn(C)c2n1,3
+neg,test,2057,NEG-C013465,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,[M-H]-,130724,130726,327.13751,13,45.0,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,7
+neg,test,2058,NEG-C013472,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1,[M-H]-,505670,505672,288.09654,14,20.0,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,4
+neg,test,2059,NEG-C013484,Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12,[M-H]-,163985,163987,362.12342,16,20.0,Cc1nc(N2CC[C@@H](O)C2)ncc1-c1c2cn[nH]c2cc(C(F)(F)F)c1,3
+neg,test,2060,NEG-C013490,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1,[M-H]-,191332,191334,392.12204,13,20.0,Cc1c(-c2csc(C(C)(C)C)n2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1,4
+neg,test,2061,NEG-C013504,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,[M-H]-,61086,61088,308.11285,27,20.0,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,7
+neg,test,2062,NEG-C013506,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,[M-H]-,322242,322244,377.20953,12,20.0,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,7
+neg,test,2063,NEG-C013518,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12,[M-H]-,309116,309118,439.09041,13,60.0,Cc1c(C(=O)NCCc2c[nH]c3ccccc23)sc(NS(=O)(=O)c2ccccc2)n1,5
+neg,test,2064,NEG-C013526,Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1,[M-H]-,67387,67389,319.06928,3,20.0,Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1,4
+neg,test,2065,NEG-C013528,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,[M-H]-,422138,422140,921.38538,12,20.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,3
+neg,test,2066,NEG-C013529,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,[M-H]-,545680,545682,486.14845,123,20.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,21
+neg,test,2067,NEG-C013538,Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1,[M-H]-,187631,187633,313.167,6,20.0,Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1,7
+neg,test,2068,NEG-C013541,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1,[M-H]-,490781,490783,420.21535,6,20.0,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,5
+neg,test,2069,NEG-C013558,Cc1nc2cc(C(=O)O)ccc2n1CCO,[M-H]-,13244,13246,219.07752,5,30.0,Cc1nc2c(ccc(C(=O)O)c2)n1CCO,3
+neg,test,2070,NEG-C013579,Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1,[M-H]-,119193,119195,299.06599,14,30.0,Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1,7
+neg,test,2071,NEG-C013603,Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1,[M-H]-,188206,188208,345.13907,3,20.0,Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1,4
+neg,test,2072,NEG-C013610,Cc1nc2ccnn2c(C)c1CCC(=O)O,[M-H]-,14350,14352,218.0935,37,20.0,Cc1nc2ccnn2c(C)c1CCC(=O)O,4
+neg,test,2073,NEG-C013611,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1,[M-H]-,478721,478723,409.12976,68,20.0,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,4
+neg,test,2074,NEG-C013628,Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccoc1,[M-H]-,199228,199230,318.08841,31,60.0,Cc1c(NC(=O)c2cocc2)cc2nc(-c3ccccc3)oc2n1,9
+neg,test,2075,NEG-C013647,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,[M-H]-,17389,17391,255.08089,43,20.0,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,7
+neg,test,2076,NEG-C013656,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,[M-H]-,519022,519024,367.07917,30,20.0,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,12
+neg,test,2077,NEG-C013660,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,[M-H]-,175191,175193,280.14554,97,20.0,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,7
+neg,test,2078,NEG-C013671,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl,[M-H]-,41184,41186,436.01001,4,60.0,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl,4
+neg,test,2079,NEG-C013674,Cc1ncc2n1CCC(C(=O)O)C2,[M-H]-,440919,440921,179.0826,11,20.0,Cc1ncc2CC(C(=O)O)CCn21,3
+neg,test,2080,NEG-C013675,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,[M-H]-,237027,237029,343.22518,4,60.0,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,7
+neg,test,2081,NEG-C013686,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,[M-H]-,402446,402448,573.17717,8,60.0,Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1,7
+neg,test,2082,NEG-C013687,Cc1nccn1-c1cc(C(=O)O)c2ccccc2n1,[M-H]-,56626,56628,252.07785,8,20.0,Cc1nccn1-c1nc2ccccc2c(C(=O)O)c1,7
+neg,test,2083,NEG-C013689,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,[M-H]-,457955,457957,311.1262,7,60.0,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,7
+neg,test,2084,NEG-C013714,Cc1ncsc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1,[M-H]-,127163,127165,315.08089,31,20.0,Cc1c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)scn1,4
+neg,test,2085,NEG-C013724,Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)O,[M-H]-,37953,37955,265.07941,7,60.0,Cc1nn(-c2c(F)cc(F)cc2)c(C)c1CC(=O)O,3
+neg,test,2086,NEG-C013732,Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O,[M-H]-,21699,21701,251.06376,22,15.0,Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O,7
+neg,test,2087,NEG-C013740,Cc1nn(-c2ccccc2)cc1C(=O)Nc1cnn(C(F)F)c1,[M-H]-,85501,85503,316.10154,23,60.0,Cc1nn(-c2ccccc2)cc1C(=O)Nc1cn(C(F)F)nc1,7
+neg,test,2088,NEG-C013746,Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl,[M-H]-,241012,241014,428.0412,21,20.0,Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl,4
+neg,test,2089,NEG-C013754,Cc1nn(C(F)F)c(C)c1CC(=O)O,[M-H]-,501462,501464,203.06376,10,20.0,Cc1nn(C(F)F)c(C)c1CC(=O)O,4
+neg,test,2090,NEG-C013755,Cc1nn(C)c(-n2cncn2)c1C(=O)O,[M-H]-,438825,438827,206.06835,9,20.0,Cc1nn(C)c(-n2cncn2)c1C(=O)O,4
+neg,test,2091,NEG-C013761,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,[M-H]-,65454,65456,336.06913,18,60.0,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,7
+neg,test,2092,NEG-C013765,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,[M-H]-,463329,463331,311.16258,6,20.0,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,15
+neg,test,2093,NEG-C013769,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1,[M-H]-,462385,462387,334.09639,7,20.0,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,7
+neg,test,2094,NEG-C013782,Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O,[M-H]-,442702,442704,260.07105,59,20.0,Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O,7
+neg,test,2095,NEG-C013783,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1,[M-H]-,190314,190316,348.13874,10,20.0,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1,3
+neg,test,2096,NEG-C013795,Cc1nn(C)c2ncc(C(=O)N3CCCC(CC(=O)O)C3)cc12,[M-H]-,143573,143575,315.14627,4,20.0,Cc1nn(C)c2c1cc(C(=O)N1CCCC(CC(=O)O)C1)cn2,7
+neg,test,2097,NEG-C013806,Cc1nn(C)cc1CCC(=O)N1CCc2occc2C1C(=O)O,[M-H]-,139038,139040,316.13028,26,20.0,Cc1nn(C)cc1CCC(=O)N1CCc2c(cco2)C1C(=O)O,7
+neg,test,2098,NEG-C013807,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,[M-H]-,114361,114363,326.15439,19,20.0,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,4
+neg,test,2099,NEG-C013816,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br,[M-H]-,24843,24845,307.02,15,45.0,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br,7
+neg,test,2100,NEG-C013827,Cc1nn(CCC(=O)O)c(C)c1Cl,[M-H]-,435229,435231,201.04363,3,60.0,Cc1nn(CCC(=O)O)c(C)c1Cl,4
+neg,test,2101,NEG-C013832,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,[M-H]-,248563,248565,390.10933,16,20.0,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,4
+neg,test,2102,NEG-C013833,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,[M-H]-,73500,73502,324.08459,3,20.0,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,2
+neg,test,2103,NEG-C013841,Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1,[M-H]-,216186,216188,408.06127,14,60.0,Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1,7
+neg,test,2104,NEG-C013842,Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1,[M-H]-,171026,171028,378.07517,41,20.0,Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1,3
+neg,test,2105,NEG-C013843,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,[M-H]-,502404,502406,237.04925,76,20.0,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,4
+neg,test,2106,NEG-C013856,Cc1nnc(-c2cc(C)n(CC(=O)Nc3ccc(Br)cc3C)c2C)o1,[M-H]-,212267,212269,401.06186,11,20.0,Cc1nnc(-c2c(C)n(CC(=O)Nc3c(C)cc(Br)cc3)c(C)c2)o1,4
+neg,test,2107,NEG-C013859,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,[M-H]-,22772,22774,308.03467,21,20.0,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,4
+neg,test,2108,NEG-C013860,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1,[M-H]-,548979,548981,414.19355,7,20.0,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,4
+neg,test,2109,NEG-C013872,Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1,[M-H]-,95404,95406,335.07388,13,20.0,Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1,7
+neg,test,2110,NEG-C013882,Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1,[M-H]-,59291,59293,341.06894,24,60.0,Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1,7
+neg,test,2111,NEG-C013884,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,[M-H]-,135580,135582,329.10777,3,20.0,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,7
+neg,test,2112,NEG-C013886,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,[M-H]-,59065,59067,335.0375,12,45.0,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,4
+neg,test,2113,NEG-C013888,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1,[M-H]-,49569,49571,337.10883,12,45.0,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1,12
+neg,test,2114,NEG-C013890,Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1,[M-H]-,20857,20859,306.01249,15,20.0,Cc1nnc(NC(=O)Cn2cnc3c(ccs3)c2=O)s1,7
+neg,test,2115,NEG-C013896,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,[M-H]-,82204,82206,425.99031,20,60.0,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,4
+neg,test,2116,NEG-C013899,Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1,[M-H]-,303890,303892,484.05196,56,20.0,Cc1nnc(SCC(=O)N/N=C/c2c(-c3cc(Cl)c(Cl)cc3)[nH]nc2)n1-c1ccccc1,4
+neg,test,2117,NEG-C013900,Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1,[M-H]-,94305,94307,347.06419,13,20.0,Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1,7
+neg,test,2118,NEG-C013906,Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12,[M-H]-,257517,257519,394.16331,44,20.0,Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12,4
+neg,test,2119,NEG-C013915,Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12,[M-H]-,203777,203779,364.13276,10,20.0,Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12,7
+neg,test,2120,NEG-C013923,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2,[M-H]-,540353,540355,381.20445,37,20.0,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,4
+neg,test,2121,NEG-C013940,Cc1nnsc1C(=O)NCC1(O)CCCCC1,[M-H]-,17931,17933,254.09687,6,60.0,Cc1c(C(=O)NCC2(O)CCCCC2)snn1,7
+neg,test,2122,NEG-C013946,Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,[M-H]-,401904,401906,481.1769,22,30.0,Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,15
+neg,test,2123,NEG-C013951,Cc1noc(-c2ccccc2)c1C(=O)O,[M-H]-,21027,21029,202.05097,16,60.0,Cc1noc(-c2ccccc2)c1C(=O)O,4
+neg,test,2124,NEG-C013952,Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1,[M-H]-,130925,130927,298.11971,48,20.0,Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1,7
+neg,test,2125,NEG-C013954,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,[M-H]-,84298,84300,279.08875,52,20.0,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,4
+neg,test,2126,NEG-C013955,Cc1noc(C(C)C)c1C(=O)NCC(C)(O)C(=O)O,[M-H]-,31482,31484,269.1143,150,20.0,Cc1noc(C(C)C)c1C(=O)NCC(C)(O)C(=O)O,7
+neg,test,2127,NEG-C013976,Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1,[M-H]-,127248,127250,315.08089,9,20.0,Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1,4
+neg,test,2128,NEG-C013979,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,[M-H]-,464977,464979,338.15439,24,45.0,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,4
+neg,test,2129,NEG-C013981,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,[M-H]-,124097,124099,312.08122,19,20.0,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,7
+neg,test,2130,NEG-C013982,Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1,[M-H]-,131438,131440,330.10955,74,20.0,Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1,7
+neg,test,2131,NEG-C013990,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,[M-H]-,51080,51082,251.14012,10,60.0,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,4
+neg,test,2132,NEG-C013991,Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1,[M-H]-,219124,219126,339.14627,22,60.0,Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1,7
+neg,test,2133,NEG-C013997,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,[M-H]-,63625,63627,343.10235,7,20.0,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,3
+neg,test,2134,NEG-C014006,Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O,[M-H]-,31426,31428,253.11938,31,30.0,Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O,4
+neg,test,2135,NEG-C014013,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,[M-H]-,168809,168811,322.13095,61,20.0,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,7
+neg,test,2136,NEG-C014019,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2,[M-H]-,508123,508125,290.12586,39,20.0,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,4
+neg,test,2137,NEG-C014025,Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1,[M-H]-,46087,46089,307.08704,46,20.0,Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1,7
+neg,test,2138,NEG-C014026,Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1,[M-H]-,71897,71899,325.08637,20,60.0,Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1,15
+neg,test,2139,NEG-C014033,Cc1noc(C2CCCN(C(=O)CNC(=O)c3ccc(F)c(F)c3)C2)n1,[M-H]-,170676,170678,363.12742,21,20.0,Cc1noc(C2CCCN(C(=O)CNC(=O)c3cc(F)c(F)cc3)C2)n1,4
+neg,test,2140,NEG-C014034,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,[M-H]-,183880,183882,330.14593,31,20.0,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,4
+neg,test,2141,NEG-C014035,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1,[M-H]-,475057,475059,370.15208,6,20.0,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,7
+neg,test,2142,NEG-C014039,Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,[M-H]-,90181,90183,317.10554,26,60.0,Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,7
+neg,test,2143,NEG-C014045,Cc1noc(CNS(=O)(=O)c2ccc(Br)s2)n1,[M-H]-,438212,438214,335.91177,14,30.0,Cc1noc(CNS(=O)(=O)c2ccc(Br)s2)n1,7
+neg,test,2144,NEG-C014047,Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1,[M-H]-,40679,40681,318.06663,36,60.0,Cc1noc(NC(=O)Cn2cnc3c(c(C)c(C)s3)c2=O)n1,7
+neg,test,2145,NEG-C014052,Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,[M-H]-,362198,362200,444.12328,11,15.0,Cc1noc2c1-c1c(cc(-c3cn(C)nc3)cc1)C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,4
+neg,test,2146,NEG-C014058,Cc1noc2ncn(CC(=O)NCCCN3CCN(C4CCCCC4)CC3)c(=O)c12,[M-H]-,326838,326840,415.24631,8,60.0,Cc1noc2c1c(=O)n(CC(=O)NCCCN1CCN(C3CCCCC3)CC1)cn2,7
+neg,test,2147,NEG-C014068,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,[M-H]-,449755,449757,327.08451,66,20.0,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,7
+neg,test,2148,NEG-C014072,Cc1nsc2ncc(C(=O)O)cc12,[M-H]-,558761,558763,193.00772,12,20.0,Cc1nsc2c1cc(C(=O)O)cn2,7
+neg,test,2149,NEG-C014118,Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12,[M-H]-,84201,84203,299.06734,29,20.0,Cc1c(C(=O)NCc2c(C(=O)O)oc3ccccc23)nco1,4
+neg,test,2150,NEG-C014125,Cc1onc(-c2ccc(F)cc2)c1C(=O)O,[M-H]-,20119,20121,220.04155,37,15.0,Cc1c(C(=O)O)c(-c2ccc(F)cc2)no1,7
+neg,test,2151,NEG-C014130,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,[M-H]-,527409,527411,325.07493,9,20.0,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,7
+neg,test,2152,NEG-C014147,Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1,[M-H]-,127305,127307,315.08089,3,20.0,Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1,1
+neg,test,2153,NEG-C014153,Cc1oncc1C(=O)Nc1ccc(NC(=O)C2CC23CCNCC3)cc1,[M-H]-,260231,260233,353.16192,8,20.0,Cc1c(C(=O)Nc2ccc(NC(=O)C3CC34CCNCC4)cc2)cno1,7
+neg,test,2154,NEG-C014154,Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2,[M-H]-,256403,256405,338.15102,10,60.0,Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2,4
+neg,test,2155,NEG-C014157,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)NCCc1cccs1,[M-H]-,87517,87519,420.01275,7,60.0,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)NCCc1cccs1,5
+neg,test,2156,NEG-C014164,Cc1sc(-c2nnc(C(C)C)o2)cc1NS(C)(=O)=O,[M-H]-,16502,16504,300.04821,47,20.0,Cc1sc(-c2nnc(C(C)C)o2)cc1NS(C)(=O)=O,9
+neg,test,2157,NEG-C014167,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1,[M-H]-,519005,519007,367.07917,26,60.0,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,4
+neg,test,2158,NEG-C014173,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,[M-H]-,512133,512135,321.05148,56,60.0,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,7
+neg,test,2159,NEG-C014193,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,[M-H]-,499341,499343,783.21217,62,60.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,7
+neg,test,2160,NEG-C014196,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,[M-H]-,242992,242994,399.0688,8,60.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,4
+neg,test,2161,NEG-C014215,Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,[M-H]-,202882,202884,357.06793,45,20.0,Clc1c(Cl)cc2c(-c3ccncc3)nnc(NC3CCCC3)c2c1,7
+neg,test,2162,NEG-C014216,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,[M-H]-,274428,274430,345.09125,59,20.0,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,5
+neg,test,2163,NEG-C014221,Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1,[M-H]-,82066,82068,302.02573,14,60.0,Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1,4
+neg,test,2164,NEG-C014226,Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1,[M-H]-,83184,83186,268.0647,8,20.0,Clc1ccc(Nc2cccc(-c3c[nH]nc3)c2)cc1,2
+neg,test,2165,NEG-C014230,Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1,[M-H]-,119816,119818,347.04719,38,20.0,Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1,7
+neg,test,2166,NEG-C014232,Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1,[M-H]-,144840,144842,319.13311,44,20.0,Clc1cc2ncnc(NCCCCN3CCOCC3)c2cc1,4
+neg,test,2167,NEG-C014233,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,[M-H]-,163299,163301,312.09091,58,20.0,Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1,4
+neg,test,2168,NEG-C014238,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,[M-H]-,248328,248330,337.12255,13,60.0,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,9
+neg,test,2169,NEG-C014251,Cn1[nH]cc(C(=O)O)c1=O,[M-H]-,427616,427618,141.03057,7,20.0,Cn1[nH]cc(C(=O)O)c1=O,4
+neg,test,2170,NEG-C014259,Cn1c(=O)[nH]c(=O)c2cc(C(=O)NCCOc3ncccc3Cl)cnc21,[M-H]-,120261,120263,374.06616,12,60.0,Cn1c(=O)[nH]c(=O)c2c1ncc(C(=O)NCCOc1c(Cl)cccn1)c2,4
+neg,test,2171,NEG-C014261,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O,[M-H]-,429948,429950,181.03671,24,20.0,Cn1c(=O)[nH]c2c([nH]c(=O)[nH]2)c1=O,4
+neg,test,2172,NEG-C014265,Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC(c4ccco4)C3)cc21,[M-H]-,168040,168042,326.11463,27,60.0,Cn1c(=O)[nH]c2c1cc(C(=O)N1CCOC(c3ccco3)C1)cc2,3
+neg,test,2173,NEG-C014291,Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O,[M-H]-,140254,140256,328.14151,6,30.0,Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O,7
+neg,test,2174,NEG-C014297,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,[M-H]-,244168,244170,390.13201,25,60.0,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O,4
+neg,test,2175,NEG-C014306,Cn1c(=O)c2cc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)n(C)c2n(C)c1=O,[M-H]-,342516,342518,424.19903,30,60.0,Cn1c(=O)c2c(n(C)c(C(=O)Nc3ccc(CCN4CCOCC4)cc3)c2)n(C)c1=O,4
+neg,test,2176,NEG-C014321,Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(C)(c4ccccc4)CC3)ccc21,[M-H]-,369556,369558,434.21976,9,45.0,Cn1c(=O)n(C)c2c1ccc(NC(=O)CCC(=O)N1CCC(C)(c3ccccc3)CC1)n2,4
+neg,test,2177,NEG-C014322,Cn1c(=O)n(CC(=O)O)c2ccccc21,[M-H]-,533,535,205.06187,15,20.0,Cn1c(=O)n(CC(=O)O)c2ccccc21,7
+neg,test,2178,NEG-C014325,Cn1c(=O)oc2cc(NC(=O)NCC3CCN(c4ccc(F)cc4)C3)ccc21,[M-H]-,284618,284620,383.15249,5,20.0,Cn1c(=O)oc2c1ccc(NC(=O)NCC1CCN(c3ccc(F)cc3)C1)c2,4
+neg,test,2179,NEG-C014329,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,[M-H]-,124531,124533,296.08631,29,60.0,Cn1c(C#N)ccc1-c1cc2c(cc1)NC(=S)OC2(C)C,7
+neg,test,2180,NEG-C014333,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21,[M-H]-,210851,210853,325.11938,6,60.0,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21,4
+neg,test,2181,NEG-C014341,Cn1c(C(=O)O)cc(Br)c1Br,[M-H]-,557556,557558,279.86143,6,20.0,Cn1c(C(=O)O)cc(Br)c1Br,4
+neg,test,2182,NEG-C014346,Cn1c(C(F)(F)C(=O)O)nc2ccccc21,[M-H]-,7767,7769,225.04811,19,15.0,Cn1c(C(F)(F)C(=O)O)nc2ccccc21,4
+neg,test,2183,NEG-C014350,Cn1c(C2C(C3CC3)CCN2C(=O)c2cnc3c(c2)CCOC3)n[nH]c1=O,[M-H]-,262958,262960,368.17281,10,20.0,Cn1c(C2C(C3CC3)CCN2C(=O)c2cc3c(COCC3)nc2)n[nH]c1=O,4
+neg,test,2184,NEG-C014352,Cn1c(CCC(=O)O)nc2ccccc2c1=O,[M-H]-,24281,24283,231.07752,6,60.0,Cn1c(CCC(=O)O)nc2ccccc2c1=O,4
+neg,test,2185,NEG-C014364,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,[M-H]-,472089,472091,405.03491,9,30.0,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,7
+neg,test,2186,NEG-C014367,Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21,[M-H]-,160144,160146,321.08156,57,20.0,Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21,4
+neg,test,2187,NEG-C014375,Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O,[M-H]-,260709,260711,381.16806,4,20.0,Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O,6
+neg,test,2188,NEG-C014377,Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O,[M-H]-,140642,140644,340.15275,25,20.0,Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O,4
+neg,test,2189,NEG-C014378,Cn1c(NC(=O)CCC2CCOCC2)nc2c(Cl)cccc21,[M-H]-,141278,141280,320.11713,8,45.0,Cn1c(NC(=O)CCC2CCOCC2)nc2c1cccc2Cl,3
+neg,test,2190,NEG-C014381,Cn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,[M-H]-,39638,39640,323.0375,16,30.0,Cn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,7
+neg,test,2191,NEG-C014388,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,[M-H]-,60463,60465,338.03716,55,20.0,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,4
+neg,test,2192,NEG-C014389,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,[M-H]-,88331,88333,313.07647,22,20.0,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,4
+neg,test,2193,NEG-C014398,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,[M-H]-,489771,489773,432.15405,3,20.0,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,5
+neg,test,2194,NEG-C014402,Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1,[M-H]-,128653,128655,311.09721,6,30.0,Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1,4
+neg,test,2195,NEG-C014407,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,[M-H]-,532839,532841,347.09721,11,20.0,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,4
+neg,test,2196,NEG-C014414,Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1,[M-H]-,86859,86861,334.04225,6,20.0,Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1,4
+neg,test,2197,NEG-C014416,Cn1cc(-c2ccoc2C(=O)O)cn1,[M-H]-,445642,445644,191.04622,31,20.0,Cn1cc(-c2c(C(=O)O)occ2)cn1,4
+neg,test,2198,NEG-C014421,Cn1cc(-c2cncc(C(=O)O)c2)cn1,[M-H]-,9307,9309,202.0622,3,20.0,Cn1cc(-c2cc(C(=O)O)cnc2)cn1,3
+neg,test,2199,NEG-C014432,Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO,[M-H]-,161894,161896,313.0994,16,60.0,Cn1cc(/C=C/C(=O)c2cc(F)ccc2)cc1/C=C/C(=O)NO,4
+neg,test,2200,NEG-C014444,Cn1cc(C(=O)NC2CCN(c3nc4c(F)cccc4o3)CC2)cn1,[M-H]-,171184,171186,342.13718,10,30.0,Cn1cc(C(=O)NC2CCN(c3nc4c(cccc4F)o3)CC2)cn1,4
+neg,test,2201,NEG-C014450,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)c(F)c2)c2ccccc2c1=O,[M-H]-,275062,275064,413.03064,13,20.0,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(Br)cc2)c2ccccc2c1=O,4
+neg,test,2202,NEG-C014453,Cn1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C(C)(C)C)n1,[M-H]-,221883,221885,322.16733,17,45.0,Cn1cc(C(=O)Nc2cccc(-c3c[nH]nc3)c2)c(C(C)(C)C)n1,4
+neg,test,2203,NEG-C014455,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,[M-H]-,99990,99992,285.1357,5,45.0,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,5
+neg,test,2204,NEG-C014461,Cn1cc(C(=O)O)c(C(F)F)n1,[M-H]-,429791,429793,175.03246,17,20.0,Cn1cc(C(=O)O)c(C(F)F)n1,4
+neg,test,2205,NEG-C014473,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,[M-H]-,550122,550124,407.15135,31,60.0,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,7
+neg,test,2206,NEG-C014478,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1,[M-H]-,451238,451240,344.05221,42,30.0,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,7
+neg,test,2207,NEG-C014482,Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1,[M-H]-,231877,231879,375.14964,12,20.0,Cn1cc(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)cn1,7
+neg,test,2208,NEG-C014486,Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1,[M-H]-,40040,40042,309.1081,11,20.0,Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1,7
+neg,test,2209,NEG-C014500,Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1,[M-H]-,264938,264940,339.18265,10,20.0,Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1,4
+neg,test,2210,NEG-C014513,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,[M-H]-,17469,17471,271.0758,17,60.0,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,7
+neg,test,2211,NEG-C014518,Cn1cc(S(=O)(=O)NC2CCc3c(Cl)cccc32)cn1,[M-H]-,41232,41234,310.04225,28,30.0,Cn1cc(S(=O)(=O)NC2CCc3c2cccc3Cl)cn1,4
+neg,test,2212,NEG-C014523,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,[M-H]-,62105,62107,317.07139,7,20.0,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,4
+neg,test,2213,NEG-C014526,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1,[M-H]-,135934,135936,345.10269,3,20.0,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1,7
+neg,test,2214,NEG-C014532,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1,[M-H]-,480862,480864,385.19936,6,30.0,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,4
+neg,test,2215,NEG-C014536,Cn1ccc(-c2cc(C(=O)O)[nH]n2)c1,[M-H]-,446252,446254,190.0622,8,20.0,Cn1ccc(-c2n[nH]c(C(=O)O)c2)c1,4
+neg,test,2216,NEG-C014540,Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O,[M-H]-,45659,45661,263.10373,8,60.0,Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O,7
+neg,test,2217,NEG-C014557,Cn1ccc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc21,[M-H]-,246248,246250,321.12447,41,20.0,Cn1ccc2c1cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,4
+neg,test,2218,NEG-C014561,Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1,[M-H]-,162763,162765,320.1153,16,60.0,Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1,7
+neg,test,2219,NEG-C014572,Cn1ccnc1-c1cccc(NC(=O)N2CCCC(CO)C2)c1,[M-H]-,187623,187625,313.167,23,20.0,Cn1ccnc1-c1cc(NC(=O)N2CCCC(CO)C2)ccc1,4
+neg,test,2220,NEG-C014576,Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1,[M-H]-,132311,132313,338.1371,13,20.0,Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1,7
+neg,test,2221,NEG-C014602,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,[M-H]-,528045,528047,303.12514,10,60.0,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,3
+neg,test,2222,NEG-C014617,Cn1cnnc1CNC(=O)c1ccc(-n2cnnn2)cc1Cl,[M-H]-,22410,22412,317.06716,16,60.0,Cn1cnnc1CNC(=O)c1c(Cl)cc(-n2cnnn2)cc1,4
+neg,test,2223,NEG-C014618,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,[M-H]-,458734,458736,318.13718,85,20.0,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,4
+neg,test,2224,NEG-C014625,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,[M-H]-,537432,537434,363.12628,13,45.0,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,15
+neg,test,2225,NEG-C014637,Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1,[M-H]-,206521,206523,323.13136,3,20.0,Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1,3
+neg,test,2226,NEG-C014655,Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21,[M-H]-,205071,205073,347.1262,61,20.0,Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21,7
+neg,test,2227,NEG-C014657,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,[M-H]-,516050,516052,325.07647,4,20.0,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,3
+neg,test,2228,NEG-C014662,Cn1nc(C(C)(C)C)c2cc(C(=O)O)cnc21,[M-H]-,27603,27605,232.10915,5,30.0,Cn1nc(C(C)(C)C)c2c1ncc(C(=O)O)c2,7
+neg,test,2229,NEG-C014673,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,[M-H]-,514304,514306,346.1384,8,20.0,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,7
+neg,test,2230,NEG-C014676,Cn1nc(C(F)F)c2cc(C(=O)O)sc21,[M-H]-,437283,437285,231.00453,47,20.0,Cn1nc(C(F)F)c2c1sc(C(=O)O)c2,4
+neg,test,2231,NEG-C014688,Cn1nc(CC(=O)O)c2ccccc2c1=O,[M-H]-,10587,10589,217.06187,7,20.0,Cn1nc(CC(=O)O)c2ccccc2c1=O,3
+neg,test,2232,NEG-C014691,Cn1nc2c(c1C(=O)Nc1ccc3ncnn3c1)CCCC2,[M-H]-,94430,94432,295.13128,13,20.0,Cn1nc2CCCCc2c1C(=O)Nc1cn2ncnc2cc1,7
+neg,test,2233,NEG-C014696,Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc(Cl)c3)CC1)CSC2,[M-H]-,321326,321328,446.1423,69,20.0,Cn1nc2CSCc2c1NC(=O)CCCC(=O)N1CCN(c2cc(Cl)ccc2)CC1,7
+neg,test,2234,NEG-C014704,Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,[M-H]-,250068,250070,332.15168,12,30.0,Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,4
+neg,test,2235,NEG-C014712,Cn1ncc(C2CCC2)c1C(=O)O,[M-H]-,440894,440896,179.0826,22,60.0,Cn1ncc(C2CCC2)c1C(=O)O,7
+neg,test,2236,NEG-C014717,Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1,[M-H]-,23528,23530,371.99973,15,20.0,Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1,7
+neg,test,2237,NEG-C014751,Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1,[M-H]-,168398,168400,310.10196,5,20.0,Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1,4
+neg,test,2238,NEG-C014766,Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O,[M-H]-,3282,3284,222.08841,29,20.0,Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O,7
+neg,test,2239,NEG-C014767,Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1,[M-H]-,25643,25645,322.04379,42,20.0,Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1,9
+neg,test,2240,NEG-C014772,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,[M-H]-,461369,461371,370.04379,8,30.0,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,4
+neg,test,2241,NEG-C014779,Cn1nccc1C12CCC(C1)C2C(=O)NCCc1cnc(=O)[nH]c1,[M-H]-,184499,184501,326.16225,53,45.0,Cn1nccc1C12CCC(C1)C2C(=O)NCCc1c[nH]c(=O)nc1,4
+neg,test,2242,NEG-C014781,Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O,[M-H]-,99973,99975,285.1357,110,20.0,Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O,4
+neg,test,2243,NEG-C014785,Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1,[M-H]-,28027,28029,276.09246,4,20.0,Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1,4
+neg,test,2244,NEG-C014810,Cn1nnc2cc(C(=O)NC3CC(=O)N(C4CCCCC4)C3)ccc21,[M-H]-,229181,229183,340.1779,13,60.0,Cn1nnc2c1ccc(C(=O)NC1CC(=O)N(C3CCCCC3)C1)c2,7
+neg,test,2245,NEG-C014835,Cn1nnnc1SCC(=O)Nc1cccc(Br)c1,[M-H]-,25,27,325.97167,8,60.0,Cn1nnnc1SCC(=O)Nc1cccc(Br)c1,7
+neg,test,2246,NEG-C014838,Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1,[M-H]-,14159,14161,311.04873,19,15.0,Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1,4
+neg,test,2247,NEG-C014839,Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O,[M-H]-,24698,24700,303.06697,5,20.0,Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O,2
+neg,test,2248,NEG-C014843,FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)c(Cl)c1,[M-H]-,348803,348805,556.05941,6,20.0,FC(F)(F)Oc1cc(Cl)c(Oc2c(Cl)c(N3CCC(NC(=S)Nc4cnccc4)CC3)ncc2)cc1,4
+neg,test,2249,NEG-C014848,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1,[M-H]-,303124,303126,415.09428,4,45.0,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,2
+neg,test,2250,NEG-C014849,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,[M-H]-,481283,481285,416.08953,85,20.0,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,22
+neg,test,2251,NEG-C014856,FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1,[M-H]-,156705,156707,314.09106,13,60.0,FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1,6
+neg,test,2252,NEG-C014883,Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1,[M-H]-,85974,85976,327.08337,72,20.0,Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1,4
+neg,test,2253,NEG-C014888,Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1,[M-H]-,80747,80749,315.01799,5,20.0,Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1,3
+neg,test,2254,NEG-C014903,Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl,[M-H]-,242456,242458,433.07522,18,20.0,Fc1c(Cl)cc(Nc2nc(N3CCOCC3)nc(Nc3cc(Cl)ccc3)n2)cc1,4
+neg,test,2255,NEG-C014907,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,[M-H]-,467504,467506,311.13136,7,20.0,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,4
+neg,test,2256,NEG-C014914,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1,[M-H]-,550051,550053,516.10647,42,60.0,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,4
+neg,test,2257,NEG-C014922,Ic1ccc2[nH]c3ccc(I)cc3c2c1,[M-H]-,450849,450851,417.85952,5,45.0,Ic1ccc2[nH]c3ccc(I)cc3c2c1,7
+neg,test,2258,NEG-C014932,N#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O,[M-H]-,198396,198398,287.0826,16,20.0,N#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O,4
+neg,test,2259,NEG-C014941,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,[M-H]-,471752,471754,389.00138,34,20.0,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,4
+neg,test,2260,NEG-C014949,N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1,[M-H]-,289881,289883,368.16158,19,45.0,N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1,4
+neg,test,2261,NEG-C014952,N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1,[M-H]-,34841,34843,303.00159,21,20.0,N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1,12
+neg,test,2262,NEG-C014954,N#CC1CC2(C1)CC(C(=O)O)C2,[M-H]-,440294,440296,164.0717,15,20.0,N#CC1CC2(C1)CC(C(=O)O)C2,3
+neg,test,2263,NEG-C014956,N#CC1Cc2cccc(C(=O)O)c21,[M-H]-,7152,7154,172.0404,3,60.0,N#CC1Cc2c1c(C(=O)O)ccc2,4
+neg,test,2264,NEG-C014957,N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1,[M-H]-,36999,37001,385.98073,14,20.0,N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1,9
+neg,test,2265,NEG-C014961,N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,[M-H]-,89718,89720,311.10129,41,20.0,N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,7
+neg,test,2266,NEG-C014966,N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,[M-H]-,118244,118246,426.01828,38,30.0,N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,4
+neg,test,2267,NEG-C014969,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1,[M-H]-,532481,532483,306.09358,19,60.0,N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1,4
+neg,test,2268,NEG-C014971,N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1,[M-H]-,47445,47447,306.10302,8,20.0,N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1,4
+neg,test,2269,NEG-C014972,N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1,[M-H]-,258106,258108,370.14401,10,20.0,N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1,7
+neg,test,2270,NEG-C014975,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,[M-H]-,448529,448531,305.93422,10,20.0,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,6
+neg,test,2271,NEG-C014983,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,[M-H]-,199264,199266,382.03256,25,30.0,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,4
+neg,test,2272,NEG-C014993,N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1,[M-H]-,494547,494549,518.05177,18,20.0,N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N,4
+neg,test,2273,NEG-C015001,N#Cc1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCC2,[M-H]-,198325,198327,368.0266,7,45.0,N#Cc1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCC2,4
+neg,test,2274,NEG-C015014,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)c1,[M-H]-,54119,54121,416.87755,42,60.0,N#Cc1cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)cc(Br)c1,4
+neg,test,2275,NEG-C015020,N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1,[M-H]-,170524,170526,335.12127,40,60.0,N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1,4
+neg,test,2276,NEG-C015029,N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-],[M-H]-,443722,443724,231.01598,111,20.0,N#Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1,4
+neg,test,2277,NEG-C015035,N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1,[M-H]-,199138,199140,379.07828,74,60.0,N#Cc1cc(F)c(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)cc1,4
+neg,test,2278,NEG-C015040,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1,[M-H]-,478138,478140,335.13136,71,20.0,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,4
+neg,test,2279,NEG-C015045,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,[M-H]-,214628,214630,320.15168,15,20.0,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,7
+neg,test,2280,NEG-C015054,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,[M-H]-,539411,539413,333.17208,6,20.0,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,3
+neg,test,2281,NEG-C015061,N#Cc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncccn3)c2)c1,[M-H]-,115592,115594,323.04536,5,30.0,N#Cc1cc(C(=O)Nc2cn(-c3ncccn3)nc2)c(Cl)cc1,11
+neg,test,2282,NEG-C015063,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,[M-H]-,493459,493461,478.10877,13,45.0,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,4
+neg,test,2283,NEG-C015070,N#Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1,[M-H]-,123920,123922,280.10915,6,15.0,N#Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1,7
+neg,test,2284,NEG-C015072,N#Cc1ccc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)cc1,[M-H]-,155576,155578,362.06705,7,20.0,N#Cc1ccc(NC(=O)c2nn3c(C(F)F)cc(C(F)F)nc3c2)cc1,7
+neg,test,2285,NEG-C015078,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1,[M-H]-,459150,459152,320.10744,44,60.0,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,7
+neg,test,2286,NEG-C015080,N#Cc1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1,[M-H]-,13517,13519,283.03942,31,20.0,N#Cc1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1,7
+neg,test,2287,NEG-C015082,N#Cc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1,[M-H]-,373650,373652,411.13503,15,15.0,N#Cc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1,4
+neg,test,2288,NEG-C015086,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1,[M-H]-,385428,385430,441.19322,6,30.0,N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1,12
+neg,test,2289,NEG-C015088,N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1,[M-H]-,375189,375191,488.12204,22,20.0,N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2,4
+neg,test,2290,NEG-C015089,N#Cc1ccc2ncnc(NC3CCC(N4CCOCC4)CC3)c2c1,[M-H]-,262805,262807,336.18298,35,60.0,N#Cc1cc2c(NC3CCC(N4CCOCC4)CC3)ncnc2cc1,4
+neg,test,2291,NEG-C015096,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,[M-H]-,199176,199178,302.0935,10,30.0,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,7
+neg,test,2292,NEG-C015097,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1,[M-H]-,491474,491476,363.12514,26,45.0,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,7
+neg,test,2293,NEG-C015101,N#Cc1cccc(NC(=O)C2=NOC(c3ccccc3)C2)c1,[M-H]-,157956,157958,290.0935,9,20.0,N#Cc1cc(NC(=O)C2=NOC(c3ccccc3)C2)ccc1,4
+neg,test,2294,NEG-C015107,N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1,[M-H]-,246311,246313,321.12447,3,20.0,N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1,4
+neg,test,2295,NEG-C015113,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,[M-H]-,397483,397485,581.13212,40,20.0,N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1,15
+neg,test,2296,NEG-C015117,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,[M-H]-,532509,532511,317.07541,37,20.0,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,4
+neg,test,2297,NEG-C015119,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12,[M-H]-,24681,24683,291.07349,18,20.0,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]cn2,7
+neg,test,2298,NEG-C015131,N#Cc1csc(C(=O)O)c1,[M-H]-,557544,557546,151.98117,19,20.0,N#Cc1csc(C(=O)O)c1,9
+neg,test,2299,NEG-C015132,N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1,[M-H]-,328720,328722,338.12989,5,30.0,N#Cc1c(NCCc2ccccc2)oc(-c2cccc3ccccc23)n1,3
+neg,test,2300,NEG-C015150,N=C1CCCN1Cc1nc(O)nc(O)c1Cl,[M-H]-,439929,439931,241.04978,17,20.0,N=C1CCCN1Cc1c(Cl)c(O)nc(O)n1,8
+neg,test,2301,NEG-C015165,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1,[M-H]-,523453,523455,330.10148,24,20.0,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,4
+neg,test,2302,NEG-C015198,NC(=O)C1CCN(C(c2cccc(Cl)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1,[M-H]-,307892,307894,456.09026,6,60.0,NC(=O)C1CCN(C(c2cc(Cl)ccc2)c2c(O)n3nc(-c4ccco4)nc3s2)CC1,3
+neg,test,2303,NEG-C015212,NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O,[M-H]-,45693,45695,263.10373,5,20.0,NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O,4
+neg,test,2304,NEG-C015215,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,[M-H]-,516701,516703,401.04468,130,20.0,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,4
+neg,test,2305,NEG-C015219,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,[M-H]-,37303,37305,300.05607,61,20.0,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,7
+neg,test,2306,NEG-C015229,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,[M-H]-,429955,429957,197.03163,4,60.0,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,8
+neg,test,2307,NEG-C015230,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,[M-H]-,232856,232858,427.14569,7,20.0,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,4
+neg,test,2308,NEG-C015238,NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1,[M-H]-,145364,145366,302.15102,9,20.0,NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1,4
+neg,test,2309,NEG-C015244,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O,[M-H]-,173791,173793,453.02376,17,20.0,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cc(Br)ccc2)n1)C(=O)O,4
+neg,test,2310,NEG-C015249,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,[M-H]-,356306,356308,437.18304,6,60.0,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,7
+neg,test,2311,NEG-C015250,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O,[M-H]-,144157,144159,331.14118,13,60.0,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O,4
+neg,test,2312,NEG-C015261,NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,[M-H]-,21864,21866,278.0405,12,20.0,NC(=O)Nc1c(C(N)=O)cc(-c2ccc(F)cc2)s1,4
+neg,test,2313,NEG-C015262,NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O,[M-H]-,384987,384989,517.18683,60,20.0,NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2,4
+neg,test,2314,NEG-C015265,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,[M-H]-,464148,464150,361.16298,8,20.0,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,4
+neg,test,2315,NEG-C015266,NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21,[M-H]-,39534,39536,247.06437,7,60.0,NC(=O)[C@@H]1CCCc2c1[nH]c1c2cc(Cl)cc1,4
+neg,test,2316,NEG-C015287,NC(=O)c1cc(NC(=O)N2CCOCC2C2CCCCC2O)ccc1F,[M-H]-,230440,230442,364.16781,7,60.0,NC(=O)c1c(F)ccc(NC(=O)N2CCOCC2C2CCCCC2O)c1,7
+neg,test,2317,NEG-C015289,NC(=O)c1cc(NC(=O)c2ccccc2OC(F)(F)F)ccc1F,[M-H]-,81147,81149,341.05548,18,60.0,NC(=O)c1c(F)ccc(NC(=O)c2ccccc2OC(F)(F)F)c1,7
+neg,test,2318,NEG-C015290,NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F,[M-H]-,328293,328295,400.12153,30,20.0,NC(=O)c1c(F)ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1,7
+neg,test,2319,NEG-C015293,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,[M-H]-,432632,432634,210.01564,12,20.0,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,4
+neg,test,2320,NEG-C015294,NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1,[M-H]-,242211,242213,343.13128,29,60.0,NC(=O)c1ccc(-c2c3nc(NCc4cnccc4)ccn3nc2)cc1,7
+neg,test,2321,NEG-C015295,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,[M-H]-,348255,348257,397.13061,57,20.0,NC(=O)c1ccc(-c2nc(-c3cc4c(cc3)OCCO4)c(-c3ccccn3)[nH]2)cc1,4
+neg,test,2322,NEG-C015305,NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccnnc2)c1,[M-H]-,177169,177171,324.1466,13,45.0,NC(=O)c1cc(NC(=O)c2cnncc2)c(N2CCCCC2)cc1,7
+neg,test,2323,NEG-C015307,NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1,[M-H]-,251839,251841,340.14668,12,20.0,NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1,7
+neg,test,2324,NEG-C015310,NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)cn1,[M-H]-,120241,120243,358.07124,13,20.0,NC(=O)c1ncc(NC(=O)c2cc(N3CCNC3=O)c(Cl)cc2)cc1,7
+neg,test,2325,NEG-C015312,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,[M-H]-,198999,199001,373.09178,18,45.0,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,7
+neg,test,2326,NEG-C015318,NC(=O)c1cccc(NC(=O)NCCOc2ccc(F)cc2)c1,[M-H]-,126569,126571,316.11029,63,20.0,NC(=O)c1cc(NC(=O)NCCOc2ccc(F)cc2)ccc1,4
+neg,test,2327,NEG-C015321,NC(=O)c1cccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)c1,[M-H]-,329142,329144,390.12594,4,20.0,NC(=O)c1cc(Oc2ncc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cc2)ccc1,7
+neg,test,2328,NEG-C015332,NC(=O)c1ccn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)n1,[M-H]-,172453,172455,325.13061,20,60.0,NC(=O)c1nn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)cc1,7
+neg,test,2329,NEG-C015334,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,[M-H]-,27536,27538,335.0795,66,20.0,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,7
+neg,test,2330,NEG-C015336,NC(=O)c1cnccc1N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1,[M-H]-,243282,243284,405.10024,4,20.0,NC(=O)c1c(N2CCC(c3nc4c(ccc(C(F)(F)F)c4)s3)CC2)ccnc1,1
+neg,test,2331,NEG-C015339,NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1,[M-H]-,304835,304837,443.09278,12,60.0,NC(=O)c1c(Nc2ccc(C(=O)N3CCOCC3)cc2)oc(-c2c(F)cccc2Cl)n1,4
+neg,test,2332,NEG-C015343,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12,[M-H]-,306185,306187,481.06293,24,60.0,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nc(Br)ccc2)c2ccccc12,4
+neg,test,2333,NEG-C015346,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,[M-H]-,43891,43893,320.08228,41,20.0,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,12
+neg,test,2334,NEG-C015348,NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1,[M-H]-,56448,56450,323.05838,8,20.0,NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1,4
+neg,test,2335,NEG-C015353,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,[M-H]-,216545,216547,398.11556,34,30.0,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,7
+neg,test,2336,NEG-C015356,NC(C(=O)O)c1ccc(Cl)c(F)c1,[M-H]-,437810,437812,202.00766,5,20.0,NC(C(=O)O)c1cc(F)c(Cl)cc1,4
+neg,test,2337,NEG-C015367,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,[M-H]-,11523,11525,221.07318,8,60.0,NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)O,4
+neg,test,2338,NEG-C015370,NC(Cc1ccc(Cl)cc1)C(=O)O,[M-H]-,439355,439357,198.03273,6,20.0,NC(Cc1ccc(Cl)cc1)C(=O)O,9
+neg,test,2339,NEG-C015375,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,[M-H]-,115103,115105,432.18484,54,20.0,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,4
+neg,test,2340,NEG-C015381,NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,[M-H]-,395956,395958,551.27359,29,20.0,NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,4
+neg,test,2341,NEG-C015383,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,[M-H]-,425054,425056,1058.55412,6,20.0,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,1
+neg,test,2342,NEG-C015397,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,[M-H]-,2948,2950,344.04016,24,60.0,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,7
+neg,test,2343,NEG-C015400,NC1CC2CC(C(=O)NCc3[nH]ncc3Br)CC12,[M-H]-,30018,30020,311.0513,8,20.0,NC1CC2CC(C(=O)NCc3c(Br)cn[nH]3)CC12,4
+neg,test,2344,NEG-C015404,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,[M-H]-,510320,510322,290.11463,17,20.0,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,4
+neg,test,2345,NEG-C015409,NCC(=O)Nc1ccc(C(N)=O)cc1,[M-H]-,440141,440143,192.07785,5,60.0,NCC(=O)Nc1ccc(C(N)=O)cc1,3
+neg,test,2346,NEG-C015410,NCC(O)CCC(N)C(=O)O,[M-H]-,429268,429270,161.09317,8,20.0,NCC(O)CCC(N)C(=O)O,3
+neg,test,2347,NEG-C015413,NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F,[M-H]-,17219,17221,290.12342,101,20.0,NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F,4
+neg,test,2348,NEG-C015417,NCCCCC(N)C(=O)O,[M-H]-,557459,557461,145.09825,4,20.0,NCCCCC(N)C(=O)O,2
+neg,test,2349,NEG-C015434,NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,[M-H]-,12337,12339,357.01164,24,20.0,NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO,4
+neg,test,2350,NEG-C015440,NCCc1cc(O)c(O)c(O)c1,[M-H]-,435714,435716,168.06662,6,20.0,NCCc1cc(O)c(O)c(O)c1,3
+neg,test,2351,NEG-C015444,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,477482,477484,483.23078,10,60.0,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,4
+neg,test,2352,NEG-C015448,NP(N)(=O)NC(=O)c1ccc(F)cc1,[M-H]-,434199,434201,216.03437,10,60.0,NP(N)(=O)NC(=O)c1ccc(F)cc1,4
+neg,test,2353,NEG-C015477,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,[M-H]-,65365,65367,388.0198,65,45.0,NS(=O)(=O)c1c(Cl)cc2NC(C3CC4C=CC3C4)NS(=O)(=O)c2c1,7
+neg,test,2354,NEG-C015481,NS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1,[M-H]-,82642,82644,333.01732,7,30.0,NS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)cns2)cc1,7
+neg,test,2355,NEG-C015484,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,[M-H]-,495648,495650,542.14792,5,20.0,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,4
+neg,test,2356,NEG-C015499,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,[M-H]-,117604,117606,327.0445,39,45.0,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,4
+neg,test,2357,NEG-C015511,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,[M-H]-,10051,10053,325.96043,3,20.0,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,6
+neg,test,2358,NEG-C015512,N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O,[M-H]-,213028,213030,488.13383,26,20.0,N[C@@H](CC(=O)N1CCc2c(C1)nc(C(F)(F)F)nc2C(F)(F)F)CN1CC(F)(F)CCC1=O,3
+neg,test,2359,NEG-C015522,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,[M-H]-,504473,504475,266.07825,34,20.0,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,4
+neg,test,2360,NEG-C015526,N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,[M-H]-,33964,33966,307.15107,3,20.0,N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,1
+neg,test,2361,NEG-C015538,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,[M-H]-,512203,512205,649.78278,5,60.0,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,28
+neg,test,2362,NEG-C015544,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,[M-H]-,456225,456227,523.88613,13,20.0,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,7
+neg,test,2363,NEG-C015546,N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,[M-H]-,95659,95661,384.09746,4,20.0,N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,15
+neg,test,2364,NEG-C015549,N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21,[M-H]-,434681,434683,234.00778,21,20.0,N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21,4
+neg,test,2365,NEG-C015552,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,[M-H]-,139487,139489,332.1252,15,20.0,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,4
+neg,test,2366,NEG-C015557,N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1,[M-H]-,89743,89745,343.07336,23,20.0,N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1,7
+neg,test,2367,NEG-C015560,N[C@H]1C[C@H]2CC(C(=O)Nc3cnn(Cc4cccnc4)c3)C[C@H]21,[M-H]-,184173,184175,310.16733,12,20.0,N[C@H]1C[C@H]2CC(C(=O)Nc3cn(Cc4cccnc4)nc3)C[C@H]21,4
+neg,test,2368,NEG-C015561,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,[M-H]-,538126,538128,352.11905,25,60.0,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,4
+neg,test,2369,NEG-C015565,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,[M-H]-,119549,119551,306.08189,87,60.0,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,5
+neg,test,2370,NEG-C015575,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,[M-H]-,64109,64111,304.07614,23,60.0,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,7
+neg,test,2371,NEG-C015577,Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,[M-H]-,395104,395106,458.25615,4,60.0,Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,3
+neg,test,2372,NEG-C015590,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,[M-H]-,328123,328125,417.0827,4,20.0,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,6
+neg,test,2373,NEG-C015612,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,[M-H]-,38631,38633,275.04959,5,60.0,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,11
+neg,test,2374,NEG-C015621,Nc1ccc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1,[M-H]-,347815,347817,501.06723,79,20.0,Nc1ccc(SCC(=O)Nc2cc3c(cc2)nc(NC(=O)c2ccc(C(F)(F)F)cc2)s3)cc1,7
+neg,test,2375,NEG-C015637,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,[M-H]-,559070,559072,262.06449,43,20.0,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,4
+neg,test,2376,NEG-C015643,Nc1n[nH]c(Cl)cc1=O,[M-H]-,424636,424638,143.99701,6,20.0,Nc1n[nH]c(Cl)cc1=O,2
+neg,test,2377,NEG-C015651,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21,[M-H]-,483010,483012,470.14297,64,20.0,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,4
+neg,test,2378,NEG-C015657,Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1,[M-H]-,58336,58338,311.08981,25,45.0,Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1,4
+neg,test,2379,NEG-C015659,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,[M-H]-,5105,5107,252.11021,21,45.0,Nc1nc(=O)c2c([nH]1)n(CCC(CO)CO)cn2,11
+neg,test,2380,NEG-C015669,Nc1nc(C(=O)O)c(C(F)(F)F)s1,[M-H]-,427184,427186,210.97946,5,20.0,Nc1nc(C(=O)O)c(C(F)(F)F)s1,4
+neg,test,2381,NEG-C015674,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[M-H]-,2362,2364,300.05051,4,30.0,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(Cl)n1,4
+neg,test,2382,NEG-C015696,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,[M-H]-,238614,238616,482.99025,77,20.0,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,4
+neg,test,2383,NEG-C015697,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,[M-H]-,489332,489334,404.15283,23,20.0,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,4
+neg,test,2384,NEG-C015702,Nc1nccc(C2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)n1,[M-H]-,332560,332562,472.12604,18,60.0,Nc1nccc(C2CCCN(C(=O)c3cc(NS(=O)(=O)c4cc(F)c(F)cc4)ccc3)C2)n1,3
+neg,test,2385,NEG-C015707,Nc1nccnc1C(=O)Nc1cccc(N2C(=O)CNC2=O)c1,[M-H]-,58323,58325,311.08981,9,60.0,Nc1nccnc1C(=O)Nc1cc(N2C(=O)CNC2=O)ccc1,4
+neg,test,2386,NEG-C015713,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[M-H]-,448046,448048,265.09423,4,20.0,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,4
+neg,test,2387,NEG-C015719,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,[M-H]-,2932,2934,328.04524,10,20.0,Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1,7
+neg,test,2388,NEG-C015731,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,[M-H]-,8577,8579,322.9849,74,20.0,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,4
+neg,test,2389,NEG-C015738,Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,[M-H]-,67548,67550,315.12111,5,20.0,Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,3
+neg,test,2390,NEG-C015740,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,[M-H]-,521704,521706,311.06599,12,20.0,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,7
+neg,test,2391,NEG-C015774,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O,[M-H]-,376282,376284,515.1195,29,60.0,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O,26
+neg,test,2392,NEG-C015781,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,376221,376223,515.1195,10,60.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,7
+neg,test,2393,NEG-C015782,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@](O)(Cc1ccc(O)c(O)c1)C(=O)O,[M-H]-,278722,278724,433.07763,20,60.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](C(=O)O)[C@](O)(Cc1cc(O)c(O)cc1)C(=O)O,7
+neg,test,2394,NEG-C015785,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,[M-H]-,549396,549398,523.14571,9,20.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,3
+neg,test,2395,NEG-C015802,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,[M-H]-,478047,478049,307.09758,10,20.0,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,7
+neg,test,2396,NEG-C015825,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,[M-H]-,136362,136364,337.09289,11,20.0,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,4
+neg,test,2397,NEG-C015836,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O,[M-H]-,387459,387461,549.16136,4,20.0,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O,7
+neg,test,2398,NEG-C015842,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,[M-H]-,201268,201270,459.96172,31,20.0,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,4
+neg,test,2399,NEG-C015843,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,[M-H]-,541240,541242,477.01159,35,20.0,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,4
+neg,test,2400,NEG-C015850,O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O,[M-H]-,84639,84641,255.06628,60,45.0,O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O,7
+neg,test,2401,NEG-C015853,O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O,[M-H]-,160471,160473,265.08702,11,20.0,O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O,4
+neg,test,2402,NEG-C015874,O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1,[M-H]-,170556,170558,331.13759,3,20.0,O=C(C1NCc2c1cn[nH]2)N1CCC(c2c(F)c(F)ccc2)CC1,4
+neg,test,2403,NEG-C015891,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,[M-H]-,518098,518100,313.11286,11,20.0,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,4
+neg,test,2404,NEG-C015912,O=C(CC1CCCC(=O)N1)Nc1ccc(Oc2ccccc2F)nc1,[M-H]-,209571,209573,342.12594,4,20.0,O=C(CC1CCCC(=O)N1)Nc1cnc(Oc2ccccc2F)cc1,7
+neg,test,2405,NEG-C015913,O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl,[M-H]-,26234,26236,337.06846,11,30.0,O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl,7
+neg,test,2406,NEG-C015920,O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1,[M-H]-,147324,147326,290.13978,34,20.0,O=C(CC1CCCCO1)NCCc1cc(C(=O)O)ccc1,7
+neg,test,2407,NEG-C015933,O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1,[M-H]-,22035,22037,305.01724,21,20.0,O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1,4
+neg,test,2408,NEG-C015942,O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1,[M-H]-,159449,159451,326.09464,15,20.0,O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1,7
+neg,test,2409,NEG-C015945,O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2ccsc2)s1,[M-H]-,61185,61187,348.03453,13,20.0,O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2cscc2)s1,7
+neg,test,2410,NEG-C015956,O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,[M-H]-,223664,223666,368.15914,3,20.0,O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,4
+neg,test,2411,NEG-C015961,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,[M-H]-,339332,339334,362.1874,16,60.0,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,4
+neg,test,2412,NEG-C015993,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,[M-H]-,506967,506969,328.99238,8,15.0,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,4
+neg,test,2413,NEG-C015995,O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl,[M-H]-,254994,254996,403.1001,11,30.0,O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl,7
+neg,test,2414,NEG-C015996,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,[M-H]-,463631,463633,366.09516,3,20.0,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,7
+neg,test,2415,NEG-C016007,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,[M-H]-,466908,466910,307.12005,12,60.0,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,7
+neg,test,2416,NEG-C016010,O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1,[M-H]-,242342,242344,448.00691,5,20.0,O=C(CCCn1c(=O)[nH]c2c(cc(Br)cc2)c1=O)NCc1cc(Cl)ccc1,4
+neg,test,2417,NEG-C016017,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,[M-H]-,518864,518866,324.15783,6,20.0,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,7
+neg,test,2418,NEG-C016018,O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1,[M-H]-,67630,67632,311.13743,14,20.0,O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1,7
+neg,test,2419,NEG-C016026,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],[M-H]-,455028,455030,308.1252,33,20.0,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],4
+neg,test,2420,NEG-C016028,O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cccnc1,[M-H]-,341127,341129,393.19322,8,20.0,O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cnccc1,4
+neg,test,2421,NEG-C016030,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,[M-H]-,462747,462749,297.1357,12,20.0,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,4
+neg,test,2422,NEG-C016033,O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2,[M-H]-,124790,124792,324.11021,16,20.0,O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2,4
+neg,test,2423,NEG-C016038,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,[M-H]-,459864,459866,327.10854,51,20.0,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,4
+neg,test,2424,NEG-C016047,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,[M-H]-,276892,276894,374.10811,12,20.0,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,4
+neg,test,2425,NEG-C016054,O=C(CCc1ccc(=O)[nH]c1)N1CCn2nc(C(F)(F)F)cc2C1,[M-H]-,89898,89900,339.10743,7,45.0,O=C(CCc1c[nH]c(=O)cc1)N1CCn2nc(C(F)(F)F)cc2C1,7
+neg,test,2426,NEG-C016060,O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,[M-H]-,401144,401146,529.30316,35,20.0,O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,3
+neg,test,2427,NEG-C016061,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,550777,550779,475.19736,39,20.0,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,test,2428,NEG-C016064,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,[M-H]-,480022,480024,313.14453,31,20.0,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,7
+neg,test,2429,NEG-C016067,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,318992,318994,435.12967,17,20.0,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,test,2430,NEG-C016069,O=C(CCc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1O,[M-H]-,319250,319252,419.13476,5,20.0,O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,4
+neg,test,2431,NEG-C016082,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,[M-H]-,495304,495306,416.24559,52,20.0,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,3
+neg,test,2432,NEG-C016101,O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cccc(F)c2)[nH]1,[M-H]-,312828,312830,378.17356,26,60.0,O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cc(F)ccc2)[nH]1,7
+neg,test,2433,NEG-C016103,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,[M-H]-,209648,209650,342.10818,6,20.0,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,3
+neg,test,2434,NEG-C016121,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,[M-H]-,452108,452110,278.11463,46,20.0,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,4
+neg,test,2435,NEG-C016138,O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1,[M-H]-,39682,39684,264.09539,5,60.0,O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1,4
+neg,test,2436,NEG-C016160,O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F,[M-H]-,310579,310581,401.15947,28,60.0,O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F,7
+neg,test,2437,NEG-C016161,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,[M-H]-,78749,78751,276.18298,4,20.0,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,1
+neg,test,2438,NEG-C016163,O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl,[M-H]-,62849,62851,338.05809,5,30.0,O=C(CN1CCC(n2ccnn2)C1)Nc1c(Cl)cc(Cl)cc1,3
+neg,test,2439,NEG-C016173,O=C(CN1CCC[C@@H]1CO)Nc1ccc2[nH]c(=O)[nH]c2c1,[M-H]-,72316,72318,289.13061,10,20.0,O=C(CN1CCC[C@@H]1CO)Nc1cc2c(cc1)[nH]c(=O)[nH]2,4
+neg,test,2440,NEG-C016177,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1,[M-H]-,59062,59064,335.0375,19,60.0,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1,7
+neg,test,2441,NEG-C016186,O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1,[M-H]-,189995,189997,316.16667,23,45.0,O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1,7
+neg,test,2442,NEG-C016193,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21,[M-H]-,375427,375429,383.1765,17,45.0,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21,7
+neg,test,2443,NEG-C016207,O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12,[M-H]-,167203,167205,326.09687,18,30.0,O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12,4
+neg,test,2444,NEG-C016237,O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1,[M-H]-,178617,178619,348.11204,15,20.0,O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1,7
+neg,test,2445,NEG-C016240,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,[M-H]-,281206,281208,405.07782,24,60.0,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,7
+neg,test,2446,NEG-C016241,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,[M-H]-,303115,303117,429.04144,3,30.0,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,4
+neg,test,2447,NEG-C016244,O=C(COc1ccc(Cl)cc1S(=O)(=O)NCC1CCCO1)N1CCOCC1,[M-H]-,189392,189394,417.08926,45,60.0,O=C(COc1c(S(=O)(=O)NCC2CCCO2)cc(Cl)cc1)N1CCOCC1,7
+neg,test,2448,NEG-C016257,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1,[M-H]-,319417,319419,435.11508,12,60.0,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1,7
+neg,test,2449,NEG-C016265,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,384177,384179,459.15616,24,20.0,O=C(COc1cc2c(cc1)c1c(CCCC1)c(=O)o2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4
+neg,test,2450,NEG-C016271,O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2,[M-H]-,373954,373956,447.13617,19,30.0,O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2,7
+neg,test,2451,NEG-C016272,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,[M-H]-,161910,161912,313.0994,81,20.0,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,7
+neg,test,2452,NEG-C016273,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,[M-H]-,527552,527554,304.10915,13,60.0,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,4
+neg,test,2453,NEG-C016276,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,[M-H]-,482579,482581,355.14634,5,20.0,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,4
+neg,test,2454,NEG-C016284,O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,[M-H]-,81085,81087,319.03583,14,45.0,O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,7
+neg,test,2455,NEG-C016298,O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1,[M-H]-,116425,116427,332.99938,8,20.0,O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1,7
+neg,test,2456,NEG-C016309,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,[M-H]-,507072,507074,324.02151,13,30.0,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,7
+neg,test,2457,NEG-C016317,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,[M-H]-,239797,239799,419.05504,11,60.0,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,7
+neg,test,2458,NEG-C016327,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,[M-H]-,303550,303552,408.08236,39,20.0,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,4
+neg,test,2459,NEG-C016329,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,[M-H]-,508897,508899,300.02708,32,20.0,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,7
+neg,test,2460,NEG-C016339,O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1,[M-H]-,85224,85226,319.03135,38,20.0,O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1,4
+neg,test,2461,NEG-C016341,O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1,[M-H]-,116323,116325,329.0157,23,60.0,O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1,7
+neg,test,2462,NEG-C016343,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,[M-H]-,340557,340559,463.16209,39,45.0,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,4
+neg,test,2463,NEG-C016346,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1,[M-H]-,274045,274047,444.07475,22,20.0,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1,7
+neg,test,2464,NEG-C016352,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,[M-H]-,329029,329031,434.08478,24,20.0,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,4
+neg,test,2465,NEG-C016353,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,[M-H]-,55265,55267,365.96018,25,20.0,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,4
+neg,test,2466,NEG-C016355,O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,[M-H]-,116609,116611,401.02962,43,60.0,O=C(CSc1nc2c(scc2)c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,7
+neg,test,2467,NEG-C016369,O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1,[M-H]-,329608,329610,413.119,4,60.0,O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1,4
+neg,test,2468,NEG-C016373,O=C(C[C@@H]1CNC[C@H]1O)NCc1cncc2c1CCC2,[M-H]-,108213,108215,274.1561,3,20.0,O=C(C[C@@H]1CNC[C@H]1O)NCc1c2CCCc2cnc1,3
+neg,test,2469,NEG-C016376,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,[M-H]-,378566,378568,436.17656,16,20.0,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,4
+neg,test,2470,NEG-C016388,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,[M-H]-,280686,280688,440.08566,8,20.0,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,4
+neg,test,2471,NEG-C016389,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M-H]-,244043,244045,346.13095,33,45.0,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,4
+neg,test,2472,NEG-C016395,O=C(Cc1c[nH]c2ncccc12)N1CC(C(F)(F)F)C1,[M-H]-,38050,38052,282.08597,15,20.0,O=C(Cc1c[nH]c2c1cccn2)N1CC(C(F)(F)F)C1,4
+neg,test,2473,NEG-C016396,O=C(Cc1c[nH]c2ncccc12)N1CCc2c1cccc2C(F)(F)F,[M-H]-,200018,200020,344.10162,4,20.0,O=C(Cc1c[nH]c2c1cccn2)N1CCc2c(C(F)(F)F)cccc21,1
+neg,test,2474,NEG-C016419,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,[M-H]-,199778,199780,322.07526,9,60.0,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,7
+neg,test,2475,NEG-C016421,O=C(Cc1ccc(Cl)cn1)Nc1cc(N2CCCS2(=O)=O)ccc1F,[M-H]-,122481,122483,382.04339,18,20.0,O=C(Cc1ncc(Cl)cc1)Nc1c(F)ccc(N2CCCS2(=O)=O)c1,4
+neg,test,2476,NEG-C016427,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1,[M-H]-,201802,201804,309.10448,4,20.0,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1,3
+neg,test,2477,NEG-C016441,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,[M-H]-,291061,291063,324.16052,7,30.0,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,4
+neg,test,2478,NEG-C016448,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,[M-H]-,199610,199612,338.0186,9,20.0,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,7
+neg,test,2479,NEG-C016458,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,[M-H]-,478849,478851,325.13578,6,60.0,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,6
+neg,test,2480,NEG-C016460,O=C(Cc1cccc(F)c1)Nc1cn[nH]c1C1CCNC1,[M-H]-,95775,95777,287.13136,8,60.0,O=C(Cc1cc(F)ccc1)Nc1c(C2CCNC2)[nH]nc1,4
+neg,test,2481,NEG-C016465,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,[M-H]-,532498,532500,317.07541,7,30.0,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,3
+neg,test,2482,NEG-C016466,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,[M-H]-,350921,350923,357.16085,3,20.0,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,2
+neg,test,2483,NEG-C016474,O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1,[M-H]-,134688,134690,301.10162,13,30.0,O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1,7
+neg,test,2484,NEG-C016486,O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1,[M-H]-,261372,261374,421.11066,18,30.0,O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1,4
+neg,test,2485,NEG-C016488,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1,[M-H]-,477624,477626,362.08141,36,20.0,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,7
+neg,test,2486,NEG-C016493,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1,[M-H]-,347501,347503,515.08473,4,60.0,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2c(F)cc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1,5
+neg,test,2487,NEG-C016514,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,328908,328910,438.06846,45,20.0,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4
+neg,test,2488,NEG-C016517,O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,328831,328833,482.01795,35,20.0,O=C(Cc1csc(-c2cc(Br)ccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4
+neg,test,2489,NEG-C016523,O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1,[M-H]-,348768,348770,412.12376,21,20.0,O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1,3
+neg,test,2490,NEG-C016531,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCc1ccco1,[M-H]-,119968,119970,346.04225,7,20.0,O=C(Cc1csc(Nc2cc(Cl)ccc2)n1)NCc1ccco1,13
+neg,test,2491,NEG-C016538,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,[M-H]-,455903,455905,314.08589,38,60.0,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,7
+neg,test,2492,NEG-C016539,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,[M-H]-,83399,83401,312.06576,20,60.0,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,7
+neg,test,2493,NEG-C016543,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,[M-H]-,545024,545026,442.17455,4,20.0,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,7
+neg,test,2494,NEG-C016572,O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCC1,[M-H]-,279031,279033,441.05678,5,60.0,O=C(Cn1cc(-c2nc(-c3cc(Br)ccc3)no2)ccc1=O)NC1CCCC1,4
+neg,test,2495,NEG-C016577,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1,[M-H]-,362818,362820,489.11014,36,60.0,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cc(C(F)(F)F)ccc2)cc1,7
+neg,test,2496,NEG-C016580,O=C(Cn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,242389,242391,399.03498,46,20.0,O=C(Cn1ccc2c1cccc2Br)N[C@@H](Cc1ccccc1)C(=O)O,4
+neg,test,2497,NEG-C016582,O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,305253,305255,378.12594,31,20.0,O=C(Cn1ccc2c1cc(F)cc2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4
+neg,test,2498,NEG-C016590,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,[M-H]-,512391,512393,315.06543,19,60.0,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,4
+neg,test,2499,NEG-C016593,O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F,[M-H]-,437897,437899,301.03656,38,60.0,O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F,4
+neg,test,2500,NEG-C016594,O=C(Cn1ccs/c1=N\C(=O)C(F)(F)F)c1ccccc1,[M-H]-,54830,54832,313.02641,51,60.0,O=C(Cn1ccs/c1=N\C(=O)C(F)(F)F)c1ccccc1,7
+neg,test,2501,NEG-C016604,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,[M-H]-,249157,249159,320.14045,10,20.0,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,7
+neg,test,2502,NEG-C016606,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1,[M-H]-,158732,158734,326.07018,17,20.0,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1,4
+neg,test,2503,NEG-C016616,O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,307318,307320,376.13028,48,60.0,O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,4
+neg,test,2504,NEG-C016623,O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1,[M-H]-,39971,39973,345.06385,38,30.0,O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1,7
+neg,test,2505,NEG-C016640,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,[M-H]-,521685,521687,373.10302,36,20.0,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,4
+neg,test,2506,NEG-C016650,O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1,[M-H]-,55383,55385,340.03731,75,60.0,O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cnccc1,7
+neg,test,2507,NEG-C016651,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,[M-H]-,299298,299300,371.20887,4,20.0,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,1
+neg,test,2508,NEG-C016656,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,[M-H]-,89065,89067,345.03565,11,20.0,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,4
+neg,test,2509,NEG-C016661,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,[M-H]-,58989,58991,323.00851,94,20.0,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,4
+neg,test,2510,NEG-C016678,O=C(N/N=C/c1cccs1)c1ccc(C(=O)N/N=C/c2cccs2)nc1,[M-H]-,158187,158189,382.04379,69,30.0,O=C(N/N=C/c1cccs1)c1cnc(C(=O)N/N=C/c2cccs2)cc1,4
+neg,test,2511,NEG-C016688,O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2,[M-H]-,149164,149166,333.13907,35,20.0,O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2,4
+neg,test,2512,NEG-C016696,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,[M-H]-,198034,198036,491.00503,6,15.0,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)OC(F)(F)F)cc1,7
+neg,test,2513,NEG-C016704,O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1,[M-H]-,10029,10031,330.9313,17,20.0,O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1,7
+neg,test,2514,NEG-C016727,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,[M-H]-,88444,88446,329.07139,17,20.0,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,7
+neg,test,2515,NEG-C016737,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,[M-H]-,239898,239900,369.06476,10,15.0,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,7
+neg,test,2516,NEG-C016741,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1,[M-H]-,304306,304308,390.09179,12,60.0,O=C(NC(Cc1ccccc1)C(=O)O)c1cc2c(cc1)nc(-n1cccc1)s2,4
+neg,test,2517,NEG-C016756,O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1,[M-H]-,134625,134627,301.10162,17,20.0,O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1,4
+neg,test,2518,NEG-C016757,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,[M-H]-,130490,130492,319.0922,11,45.0,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,7
+neg,test,2519,NEG-C016764,O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2,[M-H]-,77556,77558,250.14487,48,20.0,O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2,4
+neg,test,2520,NEG-C016771,O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1,[M-H]-,129618,129620,351.07532,38,30.0,O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1,7
+neg,test,2521,NEG-C016774,O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1,[M-H]-,64204,64206,288.09898,11,20.0,O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1,3
+neg,test,2522,NEG-C016778,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1,[M-H]-,192223,192225,374.1697,14,20.0,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1,7
+neg,test,2523,NEG-C016785,O=C(NC1(c2cccs2)CCOCC1)c1ccc(Cl)s1,[M-H]-,60582,60584,326.00817,11,30.0,O=C(NC1(c2cccs2)CCOCC1)c1ccc(Cl)s1,4
+neg,test,2524,NEG-C016790,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,[M-H]-,62587,62589,321.02441,9,20.0,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,15
+neg,test,2525,NEG-C016791,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1,[M-H]-,220769,220771,342.12817,7,60.0,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1,7
+neg,test,2526,NEG-C016797,O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1,[M-H]-,264896,264898,339.18265,7,30.0,O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1,7
+neg,test,2527,NEG-C016804,O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1,[M-H]-,201902,201904,321.11571,18,60.0,O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1,4
+neg,test,2528,NEG-C016812,O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2,[M-H]-,371315,371317,411.22893,23,20.0,O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2,7
+neg,test,2529,NEG-C016816,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,[M-H]-,229041,229043,324.18298,64,20.0,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,7
+neg,test,2530,NEG-C016847,O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1,[M-H]-,71311,71313,322.13209,6,20.0,O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1,3
+neg,test,2531,NEG-C016871,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1,[M-H]-,253337,253339,419.07409,5,20.0,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1,4
+neg,test,2532,NEG-C016883,O=C(NCC(=O)N1CCCC1c1nn[nH]n1)c1ccc(C(F)(F)F)cc1,[M-H]-,90035,90037,367.11358,120,20.0,O=C(NCC(=O)N1CCCC1c1n[nH]nn1)c1ccc(C(F)(F)F)cc1,7
+neg,test,2533,NEG-C016901,O=C(NCC(O)(c1ccsc1)c1cccs1)c1cccc2ccccc12,[M-H]-,304522,304524,378.06279,40,20.0,O=C(NCC(O)(c1ccsc1)c1cccs1)c1cccc2ccccc12,7
+neg,test,2534,NEG-C016929,O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1,[M-H]-,118311,118313,374.98084,11,60.0,O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1,7
+neg,test,2535,NEG-C016932,O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F,[M-H]-,10431,10433,292.02607,19,30.0,O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F,7
+neg,test,2536,NEG-C016936,O=C(NCC1(C(=O)O)CCOCC1)c1cscn1,[M-H]-,15911,15913,269.06015,14,20.0,O=C(NCC1(C(=O)O)CCOCC1)c1cscn1,4
+neg,test,2537,NEG-C016942,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,[M-H]-,488466,488468,336.20814,8,60.0,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,4
+neg,test,2538,NEG-C016965,O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21,[M-H]-,285794,285796,386.08901,6,60.0,O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21,4
+neg,test,2539,NEG-C016970,O=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1,[M-H]-,15493,15495,321.98024,35,60.0,O=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1,7
+neg,test,2540,NEG-C016971,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,[M-H]-,70493,70495,326.05262,14,20.0,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,4
+neg,test,2541,NEG-C016992,O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1,[M-H]-,33334,33336,273.12784,19,60.0,O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1,7
+neg,test,2542,NEG-C016999,O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2,[M-H]-,183415,183417,314.15102,3,60.0,O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2,7
+neg,test,2543,NEG-C017005,O=C(NCC1CCCOC1)c1ccc(C(F)(F)F)nc1,[M-H]-,43113,43115,287.10129,7,20.0,O=C(NCC1CCCOC1)c1cnc(C(F)(F)F)cc1,7
+neg,test,2544,NEG-C017007,O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1,[M-H]-,138730,138732,332.10744,20,20.0,O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1,4
+neg,test,2545,NEG-C017021,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,[M-H]-,452113,452115,278.11463,52,20.0,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,4
+neg,test,2546,NEG-C017024,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2n[nH]nc2c1,[M-H]-,348491,348493,526.13193,8,20.0,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1cc2n[nH]nc2cc1,7
+neg,test,2547,NEG-C017040,O=C(NCCC(O)c1cccs1)c1c(F)cccc1Cl,[M-H]-,58801,58803,312.02668,9,60.0,O=C(NCCC(O)c1cccs1)c1c(F)cccc1Cl,4
+neg,test,2548,NEG-C017042,O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O,[M-H]-,247150,247152,349.13061,17,20.0,O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O,7
+neg,test,2549,NEG-C017049,O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,[M-H]-,379651,379653,494.18675,5,20.0,O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,2
+neg,test,2550,NEG-C017054,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,[M-H]-,457011,457013,305.07655,9,60.0,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,7
+neg,test,2551,NEG-C017055,O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1,[M-H]-,60536,60538,318.07633,7,20.0,O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1,6
+neg,test,2552,NEG-C017063,O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1,[M-H]-,383432,383434,423.16266,6,20.0,O=C(NCCCc1c[nH]nc1)c1cc(C#Cc2ccc(F)cc2)c(-c2ccncc2)cc1,2
+neg,test,2553,NEG-C017069,O=C(NCCCn1ccnc1)c1cccc(Br)c1,[M-H]-,40870,40872,306.02475,7,20.0,O=C(NCCCn1ccnc1)c1cccc(Br)c1,7
+neg,test,2554,NEG-C017074,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,[M-H]-,63094,63096,305.08108,15,20.0,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,4
+neg,test,2555,NEG-C017077,O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1,[M-H]-,312226,312228,415.13426,54,20.0,O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1,4
+neg,test,2556,NEG-C017084,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,[M-H]-,517688,517690,318.12594,37,60.0,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,5
+neg,test,2557,NEG-C017092,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,[M-H]-,485766,485768,374.09687,5,15.0,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,4
+neg,test,2558,NEG-C017098,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,[M-H]-,451523,451525,305.07139,19,60.0,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,7
+neg,test,2559,NEG-C017100,O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl,[M-H]-,163514,163516,340.09706,7,60.0,O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl,7
+neg,test,2560,NEG-C017101,O=C(NCCNc1cc(=O)oc2ccccc12)c1cccs1,[M-H]-,121128,121130,313.06524,6,20.0,O=C(NCCNc1cc(=O)oc2ccccc12)c1cccs1,4
+neg,test,2561,NEG-C017104,O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1,[M-H]-,214709,214711,320.15168,5,20.0,O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1,3
+neg,test,2562,NEG-C017106,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1,[M-H]-,527533,527535,384.08645,4,20.0,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,4
+neg,test,2563,NEG-C017147,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,[M-H]-,461866,461868,308.1153,12,20.0,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,7
+neg,test,2564,NEG-C017149,O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1,[M-H]-,380614,380616,420.22927,10,60.0,O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1,7
+neg,test,2565,NEG-C017154,O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12,[M-H]-,329438,329440,353.14078,37,20.0,O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12,4
+neg,test,2566,NEG-C017164,O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1,[M-H]-,137171,137173,306.14234,3,45.0,O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1,7
+neg,test,2567,NEG-C017175,O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1,[M-H]-,150638,150640,304.16667,7,60.0,O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1,7
+neg,test,2568,NEG-C017179,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,[M-H]-,523188,523190,306.13603,3,60.0,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,3
+neg,test,2569,NEG-C017209,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,[M-H]-,244960,244962,434.05829,22,20.0,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,9
+neg,test,2570,NEG-C017213,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,[M-H]-,305085,305087,448.11258,3,20.0,O=C(NCc1c(F)cc(F)cc1F)c1cn2C[C@H]3O[C@@H]4CC[C@@H](C4)N3C(=O)c2c(O)c1=O,4
+neg,test,2571,NEG-C017224,O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1,[M-H]-,157599,157601,312.09539,8,20.0,O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1,7
+neg,test,2572,NEG-C017225,O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(CN2CCCC2=O)cc1,[M-H]-,314202,314204,389.17315,7,60.0,O=C(NCc1cnc(-n2ccnc2)cc1)Nc1ccc(CN2CCCC2=O)cc1,4
+neg,test,2573,NEG-C017229,O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1,[M-H]-,205792,205794,339.10181,4,60.0,O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1,4
+neg,test,2574,NEG-C017232,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1,[M-H]-,203201,203203,340.08583,4,20.0,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1,3
+neg,test,2575,NEG-C017233,O=C(NCc1ccc(Cl)cc1)Nc1nnc(Cc2ccccc2)o1,[M-H]-,161456,161458,341.08108,5,20.0,O=C(NCc1ccc(Cl)cc1)Nc1nnc(Cc2ccccc2)o1,4
+neg,test,2576,NEG-C017238,O=C(NCc1ccc(F)c(Cl)c1)c1ccc(-n2cccn2)nc1,[M-H]-,116909,116911,329.06109,13,60.0,O=C(NCc1cc(Cl)c(F)cc1)c1cnc(-n2cccn2)cc1,7
+neg,test,2577,NEG-C017245,O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1,[M-H]-,174705,174707,301.13578,14,20.0,O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1,4
+neg,test,2578,NEG-C017247,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,[M-H]-,491773,491775,438.12932,25,60.0,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,4
+neg,test,2579,NEG-C017250,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,[M-H]-,200143,200145,322.09973,6,20.0,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,5
+neg,test,2580,NEG-C017254,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cn[nH]n1,[M-H]-,20698,20700,285.06048,4,60.0,O=C(NCc1ccc(OC(F)(F)F)cc1)c1n[nH]nc1,7
+neg,test,2581,NEG-C017256,O=C(NCc1ccc(OC(F)(F)F)cc1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,[M-H]-,156145,156147,430.07442,30,30.0,O=C(NCc1ccc(OC(F)(F)F)cc1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,4
+neg,test,2582,NEG-C017257,O=C(NCc1ccc(OCC(F)(F)F)nc1)C1CC12CCS(=O)(=O)CC2,[M-H]-,137323,137325,391.09449,16,60.0,O=C(NCc1cnc(OCC(F)(F)F)cc1)C1CC12CCS(=O)(=O)CC2,4
+neg,test,2583,NEG-C017261,O=C(NCc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,[M-H]-,364043,364045,461.1289,6,20.0,O=C(NCc1cc2c(cc1)CCC2)c1ccc(NS(=O)(=O)c2cc3c(cc2)[nH]c(=O)[nH]3)cc1,5
+neg,test,2584,NEG-C017263,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1,[M-H]-,352843,352845,432.16773,34,45.0,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1,7
+neg,test,2585,NEG-C017276,O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1,[M-H]-,253642,253644,319.15643,4,20.0,O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1,4
+neg,test,2586,NEG-C017277,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,[M-H]-,496848,496850,423.21904,3,20.0,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,3
+neg,test,2587,NEG-C017278,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,[M-H]-,527210,527212,354.01351,11,20.0,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,3
+neg,test,2588,NEG-C017294,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,[M-H]-,213701,213703,324.13537,4,60.0,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,4
+neg,test,2589,NEG-C017296,O=C(NCc1ccccn1)c1[nH]ncc1I,[M-H]-,9210,9212,326.97483,22,20.0,O=C(NCc1ccccn1)c1[nH]ncc1I,15
+neg,test,2590,NEG-C017298,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,[M-H]-,240932,240934,400.05281,60,20.0,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,5
+neg,test,2591,NEG-C017302,O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1,[M-H]-,275177,275179,392.09198,20,20.0,O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1,4
+neg,test,2592,NEG-C017311,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,[M-H]-,118355,118357,438.94274,104,20.0,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,5
+neg,test,2593,NEG-C017313,O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1,[M-H]-,75579,75581,343.07917,13,60.0,O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1,4
+neg,test,2594,NEG-C017326,O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,[M-H]-,119403,119405,326.06049,7,20.0,O=C(NCc1cscc1)c1cc(-c2cc3c(cc2)OCO3)n[nH]1,7
+neg,test,2595,NEG-C017333,O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1,[M-H]-,239474,239476,317.09317,3,60.0,O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1,7
+neg,test,2596,NEG-C017337,O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(Cl)c2)CCC1,[M-H]-,63074,63076,305.08108,22,20.0,O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cc(Cl)ccc2)CCC1,4
+neg,test,2597,NEG-C017341,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,[M-H]-,450201,450203,276.11021,19,20.0,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,7
+neg,test,2598,NEG-C017354,O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1,[M-H]-,40174,40176,259.10006,26,30.0,O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1,7
+neg,test,2599,NEG-C017356,O=C(NCc1nn[nH]n1)c1cc(COc2c(Cl)cccc2Cl)on1,[M-H]-,35825,35827,367.01187,36,20.0,O=C(NCc1n[nH]nn1)c1noc(COc2c(Cl)cccc2Cl)c1,4
+neg,test,2600,NEG-C017363,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,[M-H]-,521598,521600,336.09023,21,60.0,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,7
+neg,test,2601,NEG-C017371,O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12,[M-H]-,116370,116372,313.02079,15,60.0,O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12,4
+neg,test,2602,NEG-C017374,O=C(NNC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1,[M-H]-,59028,59030,303.06543,24,20.0,O=C(NNC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1,4
+neg,test,2603,NEG-C017386,O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F,[M-H]-,157919,157921,371.06196,19,15.0,O=C(NNS(=O)(=O)c1ccccc1)c1c(F)ccc(-c2cnncc2)c1,4
+neg,test,2604,NEG-C017393,O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1,[M-H]-,55240,55242,318.01095,12,60.0,O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1,7
+neg,test,2605,NEG-C017398,O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1,[M-H]-,363082,363084,414.14593,8,20.0,O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1,7
+neg,test,2606,NEG-C017408,O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F,[M-H]-,120701,120703,455.00219,51,20.0,O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1,4
+neg,test,2607,NEG-C017410,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,[M-H]-,482371,482373,373.13692,37,30.0,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,7
+neg,test,2608,NEG-C017412,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21,[M-H]-,510020,510022,271.12005,17,20.0,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,4
+neg,test,2609,NEG-C017419,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,[M-H]-,448397,448399,258.08055,10,20.0,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,6
+neg,test,2610,NEG-C017420,O=C(NS(=O)(=O)C1CCOC1)c1ccc(Br)cc1,[M-H]-,12424,12426,331.95977,36,20.0,O=C(NS(=O)(=O)C1CCOC1)c1ccc(Br)cc1,4
+neg,test,2611,NEG-C017424,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1,[M-H]-,513811,513813,380.05404,29,20.0,O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1,4
+neg,test,2612,NEG-C017432,O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl,[M-H]-,19418,19420,411.82768,3,20.0,O=C(NS(=O)(=O)c1ccc(Br)s1)c1c(Cl)cc(Cl)cc1,7
+neg,test,2613,NEG-C017433,O=C(NS(=O)(=O)c1ccc(F)cn1)C1CCCC1,[M-H]-,14276,14278,271.05581,23,60.0,O=C(NS(=O)(=O)c1ncc(F)cc1)C1CCCC1,7
+neg,test,2614,NEG-C017441,O=C(NS(=O)(=O)c1cnccn1)C1CCC(F)(F)CC1,[M-H]-,14227,14229,304.05729,12,20.0,O=C(NS(=O)(=O)c1nccnc1)C1CCC(F)(F)CC1,4
+neg,test,2615,NEG-C017445,O=C(N[C@@H](CC1CCCCC1)C(=O)O)OCc1ccccc1,[M-H]-,191973,191975,304.15543,17,20.0,O=C(N[C@@H](CC1CCCCC1)C(=O)O)OCc1ccccc1,4
+neg,test,2616,NEG-C017451,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1,[M-H]-,350015,350017,402.14593,41,20.0,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cc2c(cc1)OCCO2)c1cnccc1,7
+neg,test,2617,NEG-C017454,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1COc2ccccc2O1,[M-H]-,208469,208471,326.1034,53,20.0,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1COc2ccccc2O1,4
+neg,test,2618,NEG-C017460,O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1,[M-H]-,64264,64266,288.09898,7,15.0,O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1,1
+neg,test,2619,NEG-C017461,O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2,[M-H]-,178263,178265,328.13618,5,60.0,O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2,4
+neg,test,2620,NEG-C017471,O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,[M-H]-,385712,385714,565.1992,8,60.0,O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1,6
+neg,test,2621,NEG-C017474,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F,[M-H]-,126177,126179,354.1071,8,60.0,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc2c(cc1)n(CC(F)(F)F)c(=O)[nH]2,7
+neg,test,2622,NEG-C017476,O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1,[M-H]-,159608,159610,293.09317,14,20.0,O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1,2
+neg,test,2623,NEG-C017479,O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,[M-H]-,313818,313820,377.16192,15,15.0,O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,4
+neg,test,2624,NEG-C017480,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,[M-H]-,363004,363006,382.1561,8,30.0,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,4
+neg,test,2625,NEG-C017487,O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1,[M-H]-,276342,276344,396.12776,59,20.0,O=C(N[C@H]1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1,4
+neg,test,2626,NEG-C017493,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,[M-H]-,504880,504882,339.95885,20,20.0,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,7
+neg,test,2627,NEG-C017502,O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br,[M-H]-,80884,80886,341.98836,4,45.0,O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br,2
+neg,test,2628,NEG-C017504,O=C(Nc1cc(-c2ccncc2)[nH]n1)c1ccc(Cn2cccn2)cc1,[M-H]-,242189,242191,343.13128,53,20.0,O=C(Nc1n[nH]c(-c2ccncc2)c1)c1ccc(Cn2cccn2)cc1,7
+neg,test,2629,NEG-C017520,O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc(OCC(F)F)nc1,[M-H]-,133816,133818,335.13251,6,20.0,O=C(Nc1n[nH]c(C2CCCC2)c1)c1cnc(OCC(F)F)cc1,7
+neg,test,2630,NEG-C017521,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,[M-H]-,63901,63903,256.10915,63,20.0,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,7
+neg,test,2631,NEG-C017532,O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1,[M-H]-,115608,115610,344.06007,20,30.0,O=C(Nc1cc(F)c(F)cc1C(=O)O)c1nnc(-n2ccnc2)cc1,7
+neg,test,2632,NEG-C017548,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1cc(Cl)cs1,[M-H]-,156030,156032,353.02693,48,20.0,O=C(Nc1ccc(-c2nc3c(cncc3)[nH]2)cc1)c1cc(Cl)cs1,7
+neg,test,2633,NEG-C017549,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1csc(Cl)c1,[M-H]-,156039,156041,353.02693,40,20.0,O=C(Nc1ccc(-c2nc3c(cncc3)[nH]2)cc1)c1csc(Cl)c1,7
+neg,test,2634,NEG-C017551,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,[M-H]-,80797,80799,326.01758,39,60.0,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,7
+neg,test,2635,NEG-C017558,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1ccncc1F,[M-H]-,155704,155706,415.06352,35,60.0,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1c(F)cncc1,7
+neg,test,2636,NEG-C017565,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,[M-H]-,208825,208827,342.10148,8,60.0,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,7
+neg,test,2637,NEG-C017573,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,[M-H]-,277513,277515,416.13398,12,20.0,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,7
+neg,test,2638,NEG-C017575,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,[M-H]-,465427,465429,406.01873,9,20.0,O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1,5
+neg,test,2639,NEG-C017578,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1,[M-H]-,456498,456500,340.09145,83,60.0,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,7
+neg,test,2640,NEG-C017586,O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1,[M-H]-,364607,364609,400.16667,11,20.0,O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1,7
+neg,test,2641,NEG-C017587,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,[M-H]-,487229,487231,499.0598,6,20.0,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,3
+neg,test,2642,NEG-C017596,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,[M-H]-,504197,504199,320.98729,11,30.0,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,7
+neg,test,2643,NEG-C017602,O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,[M-H]-,349580,349582,407.11679,10,45.0,O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,4
+neg,test,2644,NEG-C017604,O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1,[M-H]-,89503,89505,317.08108,9,20.0,O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1,4
+neg,test,2645,NEG-C017619,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,[M-H]-,477556,477558,435.05362,43,20.0,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,4
+neg,test,2646,NEG-C017640,O=C(Nc1ccc(F)cc1F)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,[M-H]-,347528,347530,532.07353,6,15.0,O=C(Nc1c(F)cc(F)cc1)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,7
+neg,test,2647,NEG-C017643,O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1,[M-H]-,115431,115433,335.05615,8,60.0,O=C(Nc1c(F)cc(F)cc1)c1nn(-c2cc(F)c(F)cc2)cn1,4
+neg,test,2648,NEG-C017655,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,[M-H]-,303393,303395,393.11686,14,20.0,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,3
+neg,test,2649,NEG-C017656,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,[M-H]-,274761,274763,328.10915,37,20.0,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,7
+neg,test,2650,NEG-C017659,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,[M-H]-,117536,117538,311.04959,9,30.0,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,4
+neg,test,2651,NEG-C017665,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1,[M-H]-,348827,348829,491.11033,4,60.0,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1,3
+neg,test,2652,NEG-C017668,O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1,[M-H]-,198978,198980,373.09178,7,20.0,O=C(Nc1c(F)cc(OC(F)F)cc1)c1cc(Nc2ncccn2)ccc1,7
+neg,test,2653,NEG-C017669,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1,[M-H]-,245425,245427,364.1166,15,45.0,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1,7
+neg,test,2654,NEG-C017674,O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1C(=O)O,[M-H]-,274125,274127,377.07791,23,20.0,O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(C(=O)O)c([N+](=O)[O-])ccc1,4
+neg,test,2655,NEG-C017675,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(Cl)c1,[M-H]-,198791,198793,323.05928,19,20.0,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(Cl)c1,7
+neg,test,2656,NEG-C017681,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,[M-H]-,40481,40483,322.03256,4,45.0,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,7
+neg,test,2657,NEG-C017687,O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br,[M-H]-,35695,35697,349.97819,16,15.0,O=C(Nc1c(O)cc([N+](=O)[O-])cc1)Nc1ccccc1Br,4
+neg,test,2658,NEG-C017695,O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1cccc(F)c1,[M-H]-,273466,273468,366.03387,7,60.0,O=C(Nc1cc2c(cc1)c(=O)c1c(o2)c(Cl)ccc1)c1cc(F)ccc1,5
+neg,test,2659,NEG-C017696,O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1,[M-H]-,198207,198209,320.03869,9,20.0,O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1,4
+neg,test,2660,NEG-C017697,O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,[M-H]-,303716,303718,503.02245,4,20.0,O=C(Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1)Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1,9
+neg,test,2661,NEG-C017700,O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1,[M-H]-,355794,355796,361.19215,16,20.0,O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1,4
+neg,test,2662,NEG-C017707,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,[M-H]-,528268,528270,387.03498,11,30.0,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,4
+neg,test,2663,NEG-C017708,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,[M-H]-,306635,306637,387.13259,17,60.0,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,5
+neg,test,2664,NEG-C017724,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1,[M-H]-,521451,521453,321.05169,36,20.0,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,7
+neg,test,2665,NEG-C017728,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1,[M-H]-,493554,493556,455.17496,91,20.0,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,5
+neg,test,2666,NEG-C017731,O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,[M-H]-,239560,239562,313.10949,5,20.0,O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,12
+neg,test,2667,NEG-C017741,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,[M-H]-,523162,523164,306.13603,33,20.0,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,5
+neg,test,2668,NEG-C017744,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,[M-H]-,528786,528788,318.13603,86,20.0,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,7
+neg,test,2669,NEG-C017751,O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1,[M-H]-,55096,55098,341.9996,8,20.0,O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1,3
+neg,test,2670,NEG-C017756,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,[M-H]-,473737,473739,308.14045,3,20.0,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,0
+neg,test,2671,NEG-C017774,O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)C1CC1,[M-H]-,239855,239857,353.06984,6,45.0,O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)C1CC1,4
+neg,test,2672,NEG-C017798,O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1,[M-H]-,55339,55341,303.06991,5,20.0,O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1,7
+neg,test,2673,NEG-C017808,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,[M-H]-,198332,198334,348.06576,5,20.0,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,4
+neg,test,2674,NEG-C017809,O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1,[M-H]-,146880,146882,410.09622,59,45.0,O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1,7
+neg,test,2675,NEG-C017810,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,[M-H]-,127558,127560,299.10373,35,30.0,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,7
+neg,test,2676,NEG-C017819,O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1,[M-H]-,158202,158204,334.07681,38,20.0,O=C(Nc1ccccc1)Nc1cc2c(cc1)nc(-c1cscn1)[nH]2,4
+neg,test,2677,NEG-C017820,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,[M-H]-,217393,217395,311.14012,20,60.0,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,4
+neg,test,2678,NEG-C017823,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,[M-H]-,466772,466774,311.10373,14,20.0,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,4
+neg,test,2679,NEG-C017828,O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,[M-H]-,273924,273926,383.03596,50,30.0,O=C(Nc1ccccc1)c1ccc(NC(=O)c2c(Cl)cc(Cl)cc2)cc1,4
+neg,test,2680,NEG-C017830,O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,[M-H]-,390645,390647,431.15135,77,20.0,O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,12
+neg,test,2681,NEG-C017831,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,[M-H]-,537070,537072,313.09825,7,20.0,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,7
+neg,test,2682,NEG-C017835,O=C(Nc1ccccc1)c1cn[nH]c1-c1ccccn1,[M-H]-,84286,84288,263.09384,16,20.0,O=C(Nc1ccccc1)c1c(-c2ccccn2)[nH]nc1,4
+neg,test,2683,NEG-C017847,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1,[M-H]-,200600,200602,317.1044,10,60.0,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1,7
+neg,test,2684,NEG-C017848,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,[M-H]-,521783,521785,306.08841,14,30.0,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,7
+neg,test,2685,NEG-C017858,O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1,[M-H]-,23512,23514,276.06576,35,20.0,O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1,4
+neg,test,2686,NEG-C017860,O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,[M-H]-,328675,328677,387.12628,9,15.0,O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,4
+neg,test,2687,NEG-C017867,O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1,[M-H]-,69648,69650,286.13095,26,20.0,O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1,7
+neg,test,2688,NEG-C017868,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,[M-H]-,324254,324256,383.20887,14,45.0,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,4
+neg,test,2689,NEG-C017870,O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1,[M-H]-,119079,119081,365.06894,20,20.0,O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1,9
+neg,test,2690,NEG-C017871,O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1,[M-H]-,205032,205034,331.13128,26,60.0,O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1,4
+neg,test,2691,NEG-C017887,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,[M-H]-,128581,128583,311.09721,7,20.0,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,4
+neg,test,2692,NEG-C017889,O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1,[M-H]-,67071,67073,303.09212,7,20.0,O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1,4
+neg,test,2693,NEG-C017897,O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,[M-H]-,118366,118368,348.03121,83,20.0,O=C(Nc1cc(NC(=O)C2CC2)ncc1)c1c(Cl)cccc1Cl,7
+neg,test,2694,NEG-C017905,O=C(Nc1ccncc1)N1CCCC1c1ccco1,[M-H]-,63912,63914,256.10915,6,30.0,O=C(Nc1ccncc1)N1CCCC1c1ccco1,4
+neg,test,2695,NEG-C017910,O=C(Nc1ccncc1)c1ccnn1C1CCCC1,[M-H]-,66926,66928,255.12514,12,60.0,O=C(Nc1ccncc1)c1ccnn1C1CCCC1,7
+neg,test,2696,NEG-C017913,O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12,[M-H]-,120878,120880,342.08303,12,30.0,O=C(Nc1c(F)cncc1)C1CCCN1c1c2ccsc2ncn1,4
+neg,test,2697,NEG-C017914,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,[M-H]-,90164,90166,317.10554,39,20.0,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,4
+neg,test,2698,NEG-C017916,O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1,[M-H]-,200478,200480,301.10949,18,45.0,O=C(Nc1c(-c2ccccc2)[nH]nc1)c1cc2c(cc1)[nH]cc2,4
+neg,test,2699,NEG-C017925,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,[M-H]-,200183,200185,334.11096,27,45.0,O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1,4
+neg,test,2700,NEG-C017928,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,[M-H]-,512775,512777,303.10629,19,45.0,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,7
+neg,test,2701,NEG-C017936,O=C(Nc1cnc2ccccc2c1)NC1CCCC1,[M-H]-,458233,458235,254.12989,9,15.0,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,4
+neg,test,2702,NEG-C017944,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,[M-H]-,463317,463319,311.16258,3,20.0,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,2
+neg,test,2703,NEG-C017955,O=C(Nc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc21,[M-H]-,279946,279948,332.14045,5,60.0,O=C(Nc1cn(Cc2ccccc2)nc1)C1CCOc2ccccc21,7
+neg,test,2704,NEG-C017960,O=C(Nc1n[nH]c2cc(Br)ccc12)c1cc(-c2cccnc2)n[nH]1,[M-H]-,116205,116207,381.01049,9,60.0,O=C(Nc1n[nH]c2c1ccc(Br)c2)c1cc(-c2cnccc2)n[nH]1,4
+neg,test,2705,NEG-C017961,O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,[M-H]-,157240,157242,344.06076,83,20.0,O=C(Nc1n[nH]c2c1cc(F)cc2)C1CCOc2c1cc(Cl)cc2,4
+neg,test,2706,NEG-C017965,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1,[M-H]-,115521,115523,391.92655,9,60.0,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1,3
+neg,test,2707,NEG-C017982,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,[M-H]-,534443,534445,387.12965,42,60.0,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,4
+neg,test,2708,NEG-C017992,O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1,[M-H]-,36807,36809,327.05329,9,20.0,O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1,4
+neg,test,2709,NEG-C017993,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,[M-H]-,295295,295297,354.16456,3,45.0,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,2
+neg,test,2710,NEG-C017996,O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br,[M-H]-,36342,36344,336.96519,6,20.0,O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br,4
+neg,test,2711,NEG-C018005,O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1,[M-H]-,198459,198461,303.05976,6,60.0,O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1,3
+neg,test,2712,NEG-C018006,O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2,[M-H]-,162480,162482,308.08631,4,60.0,O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2,4
+neg,test,2713,NEG-C018007,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,[M-H]-,460555,460557,321.03149,33,45.0,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,7
+neg,test,2714,NEG-C018009,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,[M-H]-,156335,156337,427.00042,9,30.0,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,4
+neg,test,2715,NEG-C018020,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,[M-H]-,80178,80180,336.96108,21,20.0,O=C(Nc1nccs1)c1ccc(-c2c(Cl)cc(Cl)cc2)o1,4
+neg,test,2716,NEG-C018021,O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1,[M-H]-,156875,156877,307.05467,42,20.0,O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1,7
+neg,test,2717,NEG-C018026,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,[M-H]-,238978,238980,314.0935,11,30.0,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,4
+neg,test,2718,NEG-C018028,O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1,[M-H]-,80614,80616,315.01128,20,20.0,O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1,7
+neg,test,2719,NEG-C018031,O=C(Nc1nnc(C2CCOC2)s1)c1cccnc1,[M-H]-,24584,24586,275.06082,9,45.0,O=C(Nc1nnc(C2CCOC2)s1)c1cnccc1,7
+neg,test,2720,NEG-C018037,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,[M-H]-,453222,453224,302.0405,46,20.0,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,7
+neg,test,2721,NEG-C018065,O=C(O)/C=C/c1c[nH]c2ccccc12,[M-H]-,448872,448874,186.05605,3,60.0,O=C(O)/C=C/c1c[nH]c2ccccc12,9
+neg,test,2722,NEG-C018080,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,468263,468265,365.08781,26,30.0,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,test,2723,NEG-C018089,O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1,[M-H]-,137271,137273,343.1275,8,60.0,O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1,7
+neg,test,2724,NEG-C018093,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,[M-H]-,472377,472379,311.12013,20,60.0,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,4
+neg,test,2725,NEG-C018099,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,[M-H]-,304973,304975,430.05214,39,60.0,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,7
+neg,test,2726,NEG-C018104,O=C(O)C(Cl)Cl,[M-H]-,404824,404826,126.93591,5,20.0,O=C(O)C(Cl)Cl,2
+neg,test,2727,NEG-C018112,O=C(O)C(NS(=O)(=O)c1cccs1)c1ccccc1,[M-H]-,23334,23336,296.00567,10,60.0,O=C(O)C(NS(=O)(=O)c1cccs1)c1ccccc1,4
+neg,test,2728,NEG-C018115,O=C(O)C(O)C1CCCCC1,[M-H]-,436168,436170,157.08702,5,60.0,O=C(O)C(O)C1CCCCC1,7
+neg,test,2729,NEG-C018120,O=C(O)C(O)Cc1c[nH]c2ccccc12,[M-H]-,12238,12240,204.06662,15,20.0,O=C(O)C(O)Cc1c[nH]c2ccccc12,3
+neg,test,2730,NEG-C018123,O=C(O)C(O)Cc1cccc2ccccc12,[M-H]-,39032,39034,215.07137,19,30.0,O=C(O)C(O)Cc1cccc2ccccc12,7
+neg,test,2731,NEG-C018128,O=C(O)C(O)c1ccc(O)c2ccsc12,[M-H]-,8708,8710,223.00705,32,20.0,O=C(O)C(O)c1c2sccc2c(O)cc1,4
+neg,test,2732,NEG-C018133,O=C(O)C(O)c1ccccc1,[M-H]-,438579,438581,151.04007,6,20.0,O=C(O)C(O)c1ccccc1,3
+neg,test,2733,NEG-C018144,O=C(O)C1(C(=O)NC2CC2)CCC1,[M-H]-,442109,442111,182.08227,20,20.0,O=C(O)C1(C(=O)NC2CC2)CCC1,4
+neg,test,2734,NEG-C018157,O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,[M-H]-,109378,109380,262.14487,7,20.0,O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,7
+neg,test,2735,NEG-C018167,O=C(O)C1(O)CCc2ccccc2C1,[M-H]-,504283,504285,191.07137,14,60.0,O=C(O)C1(O)CCc2ccccc2C1,7
+neg,test,2736,NEG-C018171,O=C(O)C1(Oc2ccccc2F)CC1,[M-H]-,9127,9129,195.0463,20,20.0,O=C(O)C1(Oc2ccccc2F)CC1,4
+neg,test,2737,NEG-C018180,O=C(O)C1(c2cccc(C(F)(F)F)c2)CC1,[M-H]-,20728,20730,229.04819,20,20.0,O=C(O)C1(c2cc(C(F)(F)F)ccc2)CC1,3
+neg,test,2738,NEG-C018182,O=C(O)C1(c2cccc(Cl)c2)CCOCC1,[M-H]-,25160,25162,239.04805,15,15.0,O=C(O)C1(c2cc(Cl)ccc2)CCOCC1,3
+neg,test,2739,NEG-C018188,O=C(O)C1(n2nccn2)CC1,[M-H]-,430126,430128,152.04655,4,20.0,O=C(O)C1(n2nccn2)CC1,3
+neg,test,2740,NEG-C018197,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,[M-H]-,149891,149893,373.11402,50,20.0,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,9
+neg,test,2741,NEG-C018200,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,[M-H]-,431232,431234,173.04555,23,20.0,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,4
+neg,test,2742,NEG-C018203,O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1,[M-H]-,306012,306014,477.06747,55,60.0,O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1,4
+neg,test,2743,NEG-C018210,O=C(O)C1=NNC(=O)C1c1ccccc1,[M-H]-,8354,8356,203.04622,17,20.0,O=C(O)C1=NNC(=O)C1c1ccccc1,4
+neg,test,2744,NEG-C018212,O=C(O)C1C(O)CCN1C(=O)OCc1ccccc1,[M-H]-,44720,44722,264.08775,4,60.0,O=C(O)C1C(O)CCN1C(=O)OCc1ccccc1,7
+neg,test,2745,NEG-C018215,O=C(O)C1C2CC1(c1cccc(F)c1)CO2,[M-H]-,22576,22578,221.06195,19,20.0,O=C(O)C1C2CC1(c1cc(F)ccc1)CO2,7
+neg,test,2746,NEG-C018218,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,[M-H]-,511401,511403,265.15577,30,20.0,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,4
+neg,test,2747,NEG-C018228,O=C(O)C1CC(=O)N(Cc2cccc(F)c2)C1,[M-H]-,23822,23824,236.07285,8,60.0,O=C(O)C1CC(=O)N(Cc2cc(F)ccc2)C1,6
+neg,test,2748,NEG-C018235,O=C(O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,[M-H]-,20614,20616,240.04777,18,30.0,O=C(O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,7
+neg,test,2749,NEG-C018240,O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1,[M-H]-,20650,20652,240.04777,11,20.0,O=C(O)C1CC(=O)N(c2c(F)cc(F)cc2)C1,7
+neg,test,2750,NEG-C018243,O=C(O)C1CC(=O)N(c2cccc(Cl)c2)C1,[M-H]-,10269,10271,238.02765,20,20.0,O=C(O)C1CC(=O)N(c2cc(Cl)ccc2)C1,7
+neg,test,2751,NEG-C018266,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1,[M-H]-,453497,453499,255.07752,37,20.0,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,7
+neg,test,2752,NEG-C018281,O=C(O)C1CCC(NC(=O)C2CCCC2)CC1,[M-H]-,52425,52427,238.14487,10,60.0,O=C(O)C1CCC(NC(=O)C2CCCC2)CC1,7
+neg,test,2753,NEG-C018289,O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1,[M-H]-,285684,285686,322.14487,16,20.0,O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1,7
+neg,test,2754,NEG-C018291,O=C(O)C1CCCCC1C(=O)Nc1cnc2ccccc2c1,[M-H]-,171482,171484,297.12447,14,30.0,O=C(O)C1CCCCC1C(=O)Nc1cc2ccccc2nc1,7
+neg,test,2755,NEG-C018313,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,[M-H]-,506319,506321,239.14012,6,60.0,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,7
+neg,test,2756,NEG-C018329,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,[M-H]-,463926,463928,337.12275,13,60.0,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,7
+neg,test,2757,NEG-C018330,O=C(O)C1CCCN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1,[M-H]-,17867,17869,345.07375,24,20.0,O=C(O)C1CCCN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1,7
+neg,test,2758,NEG-C018347,O=C(O)C1CCCN1C(=O)c1ccncc1,[M-H]-,13230,13232,219.07752,23,20.0,O=C(O)C1CCCN1C(=O)c1ccncc1,4
+neg,test,2759,NEG-C018353,O=C(O)C1CCCN1c1ncc(C(F)(F)F)cc1Cl,[M-H]-,10206,10208,293.03101,36,60.0,O=C(O)C1CCCN1c1c(Cl)cc(C(F)(F)F)cn1,4
+neg,test,2760,NEG-C018357,O=C(O)C1CCCc2ncnn21,[M-H]-,434273,434275,166.0622,11,20.0,O=C(O)C1CCCc2ncnn21,4
+neg,test,2761,NEG-C018360,O=C(O)C1CCN(C(=O)C2CC2c2ccc3ccccc3c2)C1,[M-H]-,250600,250602,308.12922,13,20.0,O=C(O)C1CCN(C(=O)C2CC2c2cc3ccccc3cc2)C1,7
+neg,test,2762,NEG-C018362,O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,[M-H]-,268316,268318,329.18707,14,20.0,O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,4
+neg,test,2763,NEG-C018366,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1,[M-H]-,505278,505280,287.0649,64,20.0,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,7
+neg,test,2764,NEG-C018371,O=C(O)C1CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)C1,[M-H]-,120532,120534,352.09145,7,20.0,O=C(O)C1CCN(C(=O)c2cc(-n3ccc(C(F)(F)F)n3)ccc2)C1,7
+neg,test,2765,NEG-C018376,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,[M-H]-,95861,95863,303.12628,31,20.0,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,9
+neg,test,2766,NEG-C018398,O=C(O)C1CCOC2(CCOCC2)C1,[M-H]-,5480,5482,199.09758,3,20.0,O=C(O)C1CCOC2(CCOCC2)C1,2
+neg,test,2767,NEG-C018406,O=C(O)C1CCc2cc(F)ccc2O1,[M-H]-,9131,9133,195.0463,20,30.0,O=C(O)C1CCc2c(ccc(F)c2)O1,7
+neg,test,2768,NEG-C018417,O=C(O)C1CN(C(=O)C2CCCCC2)C1,[M-H]-,18199,18201,210.11357,10,30.0,O=C(O)C1CN(C(=O)C2CCCCC2)C1,7
+neg,test,2769,NEG-C018448,O=C(O)C1Cc2ccccc2O1,[M-H]-,445880,445882,163.04007,13,20.0,O=C(O)C1Cc2ccccc2O1,4
+neg,test,2770,NEG-C018459,O=C(O)CC(Cc1ccccc1)C(=O)O,[M-H]-,13836,13838,207.06628,14,20.0,O=C(O)CC(Cc1ccccc1)C(=O)O,4
+neg,test,2771,NEG-C018467,O=C(O)CC(O)(CC(=O)O)C(=O)O,[M-H]-,430927,430929,191.01973,42,20.0,O=C(O)CC(O)(CC(=O)O)C(=O)O,86
+neg,test,2772,NEG-C018479,O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1,[M-H]-,20594,20596,251.02289,25,20.0,O=C(O)CC1=NN(c2cc(Cl)ccc2)C(=O)C1,4
+neg,test,2773,NEG-C018491,O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,[M-H]-,375344,375346,454.17479,36,60.0,O=C(O)CC1CCC(c2ccc(-c3ncc(Nc4cnc(C(F)(F)F)cc4)cc3)cc2)CC1,5
+neg,test,2774,NEG-C018500,O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1,[M-H]-,179100,179102,342.13225,9,60.0,O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1,7
+neg,test,2775,NEG-C018504,O=C(O)CC1CCCN1C(=O)CCn1cccn1,[M-H]-,30265,30267,250.11972,7,20.0,O=C(O)CC1CCCN1C(=O)CCn1cccn1,3
+neg,test,2776,NEG-C018511,O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1,[M-H]-,113198,113200,264.16052,3,20.0,O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1,2
+neg,test,2777,NEG-C018535,O=C(O)CC1Sc2ccccc2NC1=O,[M-H]-,9868,9870,222.02304,33,20.0,O=C(O)CC1Sc2ccccc2NC1=O,4
+neg,test,2778,NEG-C018539,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,457385,457387,303.09865,25,20.0,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,4
+neg,test,2779,NEG-C018547,O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1,[M-H]-,202145,202147,336.09898,30,30.0,O=C(O)CCC(=O)Nc1cc2c(cc1)n(C(=O)c1ccccc1)nc2,4
+neg,test,2780,NEG-C018562,O=C(O)CCC1CCC(=O)N1,[M-H]-,431461,431463,156.06662,16,30.0,O=C(O)CCC1CCC(=O)N1,4
+neg,test,2781,NEG-C018577,O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1,[M-H]-,19084,19086,291.10202,43,60.0,O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1,4
+neg,test,2782,NEG-C018590,O=C(O)CCCCCCCCCC(=O)O,[M-H]-,19176,19178,215.12888,12,30.0,O=C(O)CCCCCCCCCC(=O)O,5
+neg,test,2783,NEG-C018591,O=C(O)CCCCCCCCCCC(=O)O,[M-H]-,33816,33818,229.14453,16,20.0,O=C(O)CCCCCCCCCCC(=O)O,3
+neg,test,2784,NEG-C018594,O=C(O)CCCCCCCCCCCCCCC(=O)O,[M-H]-,155344,155346,285.20713,5,20.0,O=C(O)CCCCCCCCCCCCCCC(=O)O,2
+neg,test,2785,NEG-C018598,O=C(O)CCCCCCCCCCCO,[M-H]-,34128,34130,215.16527,3,20.0,O=C(O)CCCCCCCCCCCO,0
+neg,test,2786,NEG-C018602,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,[M-H]-,155405,155407,303.2177,11,60.0,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,3
+neg,test,2787,NEG-C018603,O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1,[M-H]-,415893,415895,564.27555,15,60.0,O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1,10
+neg,test,2788,NEG-C018618,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1,[M-H]-,477808,477810,374.03562,6,20.0,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,4
+neg,test,2789,NEG-C018626,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,[M-H]-,514115,514117,325.09606,9,20.0,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,5
+neg,test,2790,NEG-C018629,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S,[M-H]-,156969,156971,403.0064,3,20.0,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S,2
+neg,test,2791,NEG-C018632,O=C(O)CCN1CCCS1(=O)=O,[M-H]-,428736,428738,192.0336,8,60.0,O=C(O)CCN1CCCS1(=O)=O,4
+neg,test,2792,NEG-C018637,O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,[M-H]-,265653,265655,371.17248,21,20.0,O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,4
+neg,test,2793,NEG-C018638,O=C(O)CCNC(=O)c1cc2c(s1)CCCCC2,[M-H]-,47704,47706,266.08564,12,30.0,O=C(O)CCNC(=O)c1cc2c(CCCCC2)s1,7
+neg,test,2794,NEG-C018645,O=C(O)CCNC(=O)c1ccccc1,[M-H]-,2112,2114,192.06662,9,20.0,O=C(O)CCNC(=O)c1ccccc1,9
+neg,test,2795,NEG-C018671,O=C(O)CCc1cccc(C(F)(F)F)c1,[M-H]-,9044,9046,217.04819,5,60.0,O=C(O)CCc1cc(C(F)(F)F)ccc1,7
+neg,test,2796,NEG-C018678,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O,[M-H]-,521882,521884,434.03314,90,20.0,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,7
+neg,test,2797,NEG-C018684,O=C(O)CCc1nc2ccccc2[nH]c1=O,[M-H]-,10600,10602,217.06187,21,20.0,O=C(O)CCc1nc2ccccc2[nH]c1=O,7
+neg,test,2798,NEG-C018692,O=C(O)CCn1cc(Cl)c(C(F)(F)F)n1,[M-H]-,432747,432749,240.99971,59,20.0,O=C(O)CCn1cc(Cl)c(C(F)(F)F)n1,7
+neg,test,2799,NEG-C018702,O=C(O)CCn1cnc2ccccc21,[M-H]-,293,295,189.06695,9,15.0,O=C(O)CCn1cnc2ccccc21,4
+neg,test,2800,NEG-C018708,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1,[M-H]-,456108,456110,303.05419,15,20.0,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,3
+neg,test,2801,NEG-C018716,O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cccc(Cl)c1,[M-H]-,58939,58941,339.02118,19,20.0,O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1,7
+neg,test,2802,NEG-C018731,O=C(O)CN1Cc2ccccc2C1=O,[M-H]-,9803,9805,190.05097,10,20.0,O=C(O)CN1Cc2ccccc2C1=O,4
+neg,test,2803,NEG-C018736,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,[M-H]-,270413,270415,392.18271,42,20.0,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,12
+neg,test,2804,NEG-C018743,O=C(O)CNC(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1,[M-H]-,133388,133390,350.09131,6,20.0,O=C(O)CNC(=O)CN1CCC(c2nc3c(ccc(Cl)c3)o2)CC1,7
+neg,test,2805,NEG-C018745,O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1,[M-H]-,143027,143029,319.12995,9,20.0,O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1,7
+neg,test,2806,NEG-C018752,O=C(O)CNC(=O)Nc1ccccc1F,[M-H]-,446170,446172,211.05244,8,15.0,O=C(O)CNC(=O)Nc1ccccc1F,4
+neg,test,2807,NEG-C018757,O=C(O)CNC(=O)c1c(F)cccc1F,[M-H]-,444558,444560,214.03212,26,20.0,O=C(O)CNC(=O)c1c(F)cccc1F,4
+neg,test,2808,NEG-C018768,O=C(O)CNC(=O)c1ccc2c(c1)CCC2,[M-H]-,25761,25763,218.08227,13,30.0,O=C(O)CNC(=O)c1cc2c(cc1)CCC2,7
+neg,test,2809,NEG-C018776,O=C(O)CNC(=O)c1ccccc1O,[M-H]-,446652,446654,194.04588,15,20.0,O=C(O)CNC(=O)c1ccccc1O,4
+neg,test,2810,NEG-C018779,O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O,[M-H]-,35002,35004,279.01781,36,20.0,O=C(O)CNC(=O)c1c(O)c2ccccc2c(Cl)n1,7
+neg,test,2811,NEG-C018780,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,[M-H]-,453316,453318,305.03346,9,15.0,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,12
+neg,test,2812,NEG-C018782,O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1,[M-H]-,26864,26866,297.05507,76,20.0,O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1,7
+neg,test,2813,NEG-C018783,O=C(O)CNS(=O)(=O)c1cc(Cl)ccc1F,[M-H]-,437820,437822,265.96956,6,60.0,O=C(O)CNS(=O)(=O)c1c(F)ccc(Cl)c1,4
+neg,test,2814,NEG-C018792,O=C(O)CNc1ccccc1Cl,[M-H]-,438236,438238,184.01708,6,20.0,O=C(O)CNc1ccccc1Cl,3
+neg,test,2815,NEG-C018798,O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1,[M-H]-,29630,29632,299.07072,18,30.0,O=C(O)COC1CCN(S(=O)(=O)c2cnccc2)CC1,7
+neg,test,2816,NEG-C018810,O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1,[M-H]-,81686,81688,269.04555,14,20.0,O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1,7
+neg,test,2817,NEG-C018817,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,[M-H]-,121065,121067,281.09317,16,15.0,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,19
+neg,test,2818,NEG-C018821,O=C(O)CSCC(=O)NC1CCSC1=O,[M-H]-,558283,558285,248.00567,7,60.0,O=C(O)CSCC(=O)NC1CCSC1=O,9
+neg,test,2819,NEG-C018826,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,[M-H]-,92981,92983,336.08236,7,60.0,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,7
+neg,test,2820,NEG-C018830,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,[M-H]-,117638,117640,323.06082,9,15.0,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,7
+neg,test,2821,NEG-C018839,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,[M-H]-,453542,453544,355.03069,98,20.0,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,7
+neg,test,2822,NEG-C018850,O=C(O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O,[M-H]-,13870,13872,239.05611,13,20.0,O=C(O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O,4
+neg,test,2823,NEG-C018851,O=C(O)Cc1[nH]nc2ccccc12,[M-H]-,445208,445210,175.0513,18,20.0,O=C(O)Cc1c2ccccc2n[nH]1,4
+neg,test,2824,NEG-C018858,O=C(O)Cc1c[nH]c2cnccc12,[M-H]-,445216,445218,175.0513,12,20.0,O=C(O)Cc1c[nH]c2cnccc12,4
+neg,test,2825,NEG-C018869,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccsc2)cc1,[M-H]-,64967,64969,324.03697,94,20.0,O=C(O)Cc1ccc(CCNS(=O)(=O)c2cscc2)cc1,4
+neg,test,2826,NEG-C018870,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,[M-H]-,302701,302703,404.06707,34,20.0,O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1,4
+neg,test,2827,NEG-C018874,O=C(O)Cc1ccc(OC(F)(F)F)cc1,[M-H]-,444606,444608,219.02745,8,20.0,O=C(O)Cc1ccc(OC(F)(F)F)cc1,4
+neg,test,2828,NEG-C018878,O=C(O)Cc1ccc2nc[nH]c2c1,[M-H]-,445232,445234,175.0513,40,20.0,O=C(O)Cc1cc2c(cc1)nc[nH]2,4
+neg,test,2829,NEG-C018894,O=C(O)Cc1coc(C(F)F)n1,[M-H]-,429581,429583,176.01647,19,20.0,O=C(O)Cc1coc(C(F)F)n1,4
+neg,test,2830,NEG-C018896,O=C(O)Cc1csc(-c2ccc(F)c(F)c2)n1,[M-H]-,19591,19593,254.00928,12,15.0,O=C(O)Cc1csc(-c2cc(F)c(F)cc2)n1,4
+neg,test,2831,NEG-C018910,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2,[M-H]-,493475,493477,401.1307,25,30.0,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,7
+neg,test,2832,NEG-C018922,O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1,[M-H]-,16517,16519,252.09898,4,60.0,O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1,7
+neg,test,2833,NEG-C018923,O=C(O)Cn1ccc(-c2ccccc2)n1,[M-H]-,503575,503577,201.06695,21,20.0,O=C(O)Cn1ccc(-c2ccccc2)n1,4
+neg,test,2834,NEG-C018938,O=C(O)Cn1ccnn1,[M-H]-,424660,424662,126.0309,4,20.0,O=C(O)Cn1ccnn1,2
+neg,test,2835,NEG-C018941,O=C(O)Cn1cnc2ccc(F)cc2c1=O,[M-H]-,7098,7100,221.03679,22,60.0,O=C(O)Cn1cnc2c(cc(F)cc2)c1=O,7
+neg,test,2836,NEG-C018944,O=C(O)Cn1cncc1-c1ccccc1,[M-H]-,503515,503517,201.06695,35,20.0,O=C(O)Cn1cncc1-c1ccccc1,7
+neg,test,2837,NEG-C018955,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,[M-H]-,163124,163126,465.03277,14,15.0,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1,4
+neg,test,2838,NEG-C018975,O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,[M-H]-,175418,175420,312.13537,27,30.0,O=C(O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccccc3)nc2)C1,4
+neg,test,2839,NEG-C018976,O=C(O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCCO2,[M-H]-,97905,97907,290.1034,11,20.0,O=C(O)[C@@H]1CCCN1C(=O)Cc1cc2c(cc1)OCCO2,4
+neg,test,2840,NEG-C018978,O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,[M-H]-,66687,66689,275.10373,14,30.0,O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,4
+neg,test,2841,NEG-C018979,O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1,[M-H]-,441244,441246,195.07752,22,20.0,O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1,4
+neg,test,2842,NEG-C018990,O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1,[M-H]-,19806,19808,256.97777,37,20.0,O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1,7
+neg,test,2843,NEG-C018991,O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1,[M-H]-,8950,8952,195.02183,4,20.0,O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1,1
+neg,test,2844,NEG-C019017,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[M-H]-,428968,428970,195.05103,70,20.0,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,38
+neg,test,2845,NEG-C019022,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,[M-H]-,279505,279507,398.14341,8,20.0,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F,7
+neg,test,2846,NEG-C019025,O=C(O)[C@H]1CCCCN1C(=O)c1sc2ncccc2c1Cl,[M-H]-,58869,58871,323.02627,16,20.0,O=C(O)[C@H]1CCCCN1C(=O)c1c(Cl)c2c(nccc2)s1,7
+neg,test,2847,NEG-C019029,O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F,[M-H]-,11351,11353,290.03041,29,20.0,O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F,4
+neg,test,2848,NEG-C019031,O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1,[M-H]-,280208,280210,348.13537,6,20.0,O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1,7
+neg,test,2849,NEG-C019041,O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1,[M-H]-,19801,19803,256.97777,23,20.0,O=C(O)[C@H]1C[C@@H]1C(=O)c1cc(Cl)c(Cl)cc1,4
+neg,test,2850,NEG-C019047,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,305991,305993,461.07255,15,20.0,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,7
+neg,test,2851,NEG-C019048,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,364219,364221,453.11911,128,20.0,O=C(O)[C@H]1O[C@@H](Oc2c(O)c(-c3ccccc3)c(O)cc2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,7
+neg,test,2852,NEG-C019049,O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,306034,306036,493.06238,150,30.0,O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O,7
+neg,test,2853,NEG-C019061,O=C(O)c1[nH]ncc1C(F)(F)F,[M-H]-,427167,427169,179.00739,11,15.0,O=C(O)c1c(C(F)(F)F)cn[nH]1,4
+neg,test,2854,NEG-C019065,O=C(O)c1c(Br)cc(Br)c(O)c1Br,[M-H]-,432218,432220,370.75595,3,20.0,O=C(O)c1c(Br)c(O)c(Br)cc1Br,0
+neg,test,2855,NEG-C019070,O=C(O)c1c(C(F)F)nc2n1CCCC2,[M-H]-,439386,439388,215.06376,17,20.0,O=C(O)c1c(C(F)F)nc2CCCCn21,7
+neg,test,2856,NEG-C019076,O=C(O)c1c(F)cccc1C(F)(F)F,[M-H]-,436704,436706,207.00747,13,60.0,O=C(O)c1c(C(F)(F)F)cccc1F,4
+neg,test,2857,NEG-C019088,O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O,[M-H]-,6569,6571,233.0204,22,20.0,O=C(O)c1c[nH]c2c(cccc2[N+](=O)[O-])c1=O,4
+neg,test,2858,NEG-C019093,O=C(O)c1c[nH]c2cc(Cl)ccc12,[M-H]-,559442,559444,194.00143,9,20.0,O=C(O)c1c[nH]c2c1ccc(Cl)c2,3
+neg,test,2859,NEG-C019099,O=C(O)c1c[nH]c2ccccc12,[M-H]-,444821,444823,160.0404,5,60.0,O=C(O)c1c[nH]c2ccccc12,4
+neg,test,2860,NEG-C019105,O=C(O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1,[M-H]-,56613,56615,252.07785,10,20.0,O=C(O)c1c[nH]cc1-c1cn(-c2ccccc2)nc1,7
+neg,test,2861,NEG-C019114,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,[M-H]-,54277,54279,249.03688,20,60.0,O=C(O)c1c(O)ccc(-c2c(F)cc(F)cc2)c1,12
+neg,test,2862,NEG-C019152,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,[M-H]-,449339,449341,274.06965,14,60.0,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,7
+neg,test,2863,NEG-C019160,O=C(O)c1cc(C2CCCCC2)[nH]n1,[M-H]-,502896,502898,193.09825,20,20.0,O=C(O)c1n[nH]c(C2CCCCC2)c1,7
+neg,test,2864,NEG-C019169,O=C(O)c1cc(Cl)ccc1OC(F)F,[M-H]-,502229,502231,220.98225,17,20.0,O=C(O)c1c(OC(F)F)ccc(Cl)c1,4
+neg,test,2865,NEG-C019176,O=C(O)c1cc(F)c[nH]1,[M-H]-,427251,427253,128.01533,13,20.0,O=C(O)c1cc(F)c[nH]1,3
+neg,test,2866,NEG-C019177,O=C(O)c1cc(F)c[nH]c1=O,[M-H]-,429466,429468,156.01024,16,20.0,O=C(O)c1cc(F)c[nH]c1=O,7
+neg,test,2867,NEG-C019181,O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOC3CC32)c1,[M-H]-,24006,24008,300.03475,8,30.0,O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOC3CC32)c1,7
+neg,test,2868,NEG-C019182,O=C(O)c1cc(F)cc2[nH]cnc12,[M-H]-,436949,436951,179.02623,6,20.0,O=C(O)c1c2nc[nH]c2cc(F)c1,7
+neg,test,2869,NEG-C019194,O=C(O)c1cc(N2CCCC2=O)ccc1Cl,[M-H]-,10303,10305,238.02765,8,15.0,O=C(O)c1c(Cl)ccc(N2CCCC2=O)c1,3
+neg,test,2870,NEG-C019197,O=C(O)c1cc(N2CCNC2=O)ccc1Cl,[M-H]-,8859,8861,239.02289,6,20.0,O=C(O)c1c(Cl)ccc(N2CCNC2=O)c1,2
+neg,test,2871,NEG-C019199,O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,[M-H]-,55650,55652,301.04661,16,30.0,O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1,15
+neg,test,2872,NEG-C019208,O=C(O)c1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,[M-H]-,80342,80344,271.02481,14,20.0,O=C(O)c1cc(O)c2c(=O)c3c(ccc(O)c3)oc2c1,4
+neg,test,2873,NEG-C019222,O=C(O)c1cc(O)cc(OC(F)(F)F)c1,[M-H]-,436934,436936,221.00672,33,20.0,O=C(O)c1cc(O)cc(OC(F)(F)F)c1,7
+neg,test,2874,NEG-C019228,O=C(O)c1cc(S(=O)(=O)F)cs1,[M-H]-,427219,427221,208.9384,12,20.0,O=C(O)c1cc(S(=O)(=O)F)cs1,4
+neg,test,2875,NEG-C019238,O=C(O)c1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cs1,[M-H]-,87823,87825,354.02755,11,15.0,O=C(O)c1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cs1,4
+neg,test,2876,NEG-C019242,O=C(O)c1cc2c(C(F)(F)F)cc(=O)[nH]c2o1,[M-H]-,443717,443719,246.00197,16,60.0,O=C(O)c1cc2c([nH]c(=O)cc2C(F)(F)F)o1,7
+neg,test,2877,NEG-C019244,O=C(O)c1cc2c(Cl)ncnc2s1,[M-H]-,501356,501358,212.9531,8,60.0,O=C(O)c1cc2c(ncnc2Cl)s1,4
+neg,test,2878,NEG-C019253,O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O)cc13)OCO2,[M-H]-,155595,155597,326.03063,134,20.0,O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O)cc13)OCO2,4
+neg,test,2879,NEG-C019257,O=C(O)c1cc2cc(F)ccc2[nH]1,[M-H]-,444185,444187,178.03098,33,20.0,O=C(O)c1cc2c(ccc(F)c2)[nH]1,7
+neg,test,2880,NEG-C019262,O=C(O)c1cc2ccc(F)cc2[nH]1,[M-H]-,444158,444160,178.03098,7,30.0,O=C(O)c1cc2c(cc(F)cc2)[nH]1,7
+neg,test,2881,NEG-C019267,O=C(O)c1cc2ccccc2c(=O)[nH]1,[M-H]-,7331,7333,188.03532,37,20.0,O=C(O)c1cc2ccccc2c(=O)[nH]1,7
+neg,test,2882,NEG-C019271,O=C(O)c1cc2ccccc2s1,[M-H]-,444348,444350,177.00157,10,20.0,O=C(O)c1cc2ccccc2s1,9
+neg,test,2883,NEG-C019303,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,[M-H]-,328340,328342,339.1139,5,20.0,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,5
+neg,test,2884,NEG-C019307,O=C(O)c1ccc(-c2ncno2)cc1,[M-H]-,559478,559480,189.03057,7,30.0,O=C(O)c1ccc(-c2ncno2)cc1,7
+neg,test,2885,NEG-C019313,O=C(O)c1ccc(-n2cncn2)c(F)c1,[M-H]-,444112,444114,206.03713,34,60.0,O=C(O)c1cc(F)c(-n2cncn2)cc1,7
+neg,test,2886,NEG-C019315,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,[M-H]-,302958,302960,372.09898,53,20.0,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,25
+neg,test,2887,NEG-C019323,O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1,[M-H]-,34701,34703,232.04155,32,60.0,O=C(O)c1cn(-c2cc(F)ccc2)c(=O)cc1,7
+neg,test,2888,NEG-C019346,O=C(O)c1ccc(C(F)(F)F)o1,[M-H]-,429406,429408,178.99615,16,15.0,O=C(O)c1ccc(C(F)(F)F)o1,7
+neg,test,2889,NEG-C019358,O=C(O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,[M-H]-,125321,125323,348.05473,44,60.0,O=C(O)c1ccc(CNS(=O)(=O)c2cc3c(cc2)OCCO3)cc1,7
+neg,test,2890,NEG-C019360,O=C(O)c1ccc(COCC(F)(F)F)s1,[M-H]-,437882,437884,238.99952,13,15.0,O=C(O)c1ccc(COCC(F)(F)F)s1,7
+neg,test,2891,NEG-C019369,O=C(O)c1ccc(Cl)cc1C(F)(F)F,[M-H]-,436657,436659,222.97792,8,20.0,O=C(O)c1c(C(F)(F)F)cc(Cl)cc1,7
+neg,test,2892,NEG-C019370,O=C(O)c1ccc(Cl)cc1O,[M-H]-,432393,432395,170.98545,15,20.0,O=C(O)c1c(O)cc(Cl)cc1,7
+neg,test,2893,NEG-C019383,O=C(O)c1ccc(F)cc1OC(F)F,[M-H]-,436900,436902,205.0118,12,20.0,O=C(O)c1c(OC(F)F)cc(F)cc1,7
+neg,test,2894,NEG-C019386,O=C(O)c1ccc(NC(=O)C2CC2)cc1,[M-H]-,12034,12036,204.06662,14,30.0,O=C(O)c1ccc(NC(=O)C2CC2)cc1,4
+neg,test,2895,NEG-C019405,O=C(O)c1ccc(O)cc1,[M-H]-,432992,432994,137.02442,14,20.0,O=C(O)c1ccc(O)cc1,4
+neg,test,2896,NEG-C019412,O=C(O)c1ccc(OCCN2CCOCC2)c(Cl)c1,[M-H]-,44991,44993,284.06951,7,20.0,O=C(O)c1cc(Cl)c(OCCN2CCOCC2)cc1,2
+neg,test,2897,NEG-C019417,O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1,[M-H]-,437298,437300,234.98821,7,30.0,O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1,4
+neg,test,2898,NEG-C019421,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1,[M-H]-,485288,485290,553.00651,11,20.0,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,7
+neg,test,2899,NEG-C019433,O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,[M-H]-,55507,55509,344.02099,11,60.0,O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,7
+neg,test,2900,NEG-C019434,O=C(O)c1ccc2[nH][nH]c(=O)c2c1,[M-H]-,437650,437652,177.03057,12,20.0,O=C(O)c1cc2c(cc1)[nH][nH]c2=O,4
+neg,test,2901,NEG-C019436,O=C(O)c1ccc2[nH]c(=O)oc2c1,[M-H]-,437217,437219,178.01458,30,20.0,O=C(O)c1cc2c(cc1)[nH]c(=O)o2,7
+neg,test,2902,NEG-C019438,O=C(O)c1ccc2c(=O)ccoc2c1,[M-H]-,6581,6583,189.01933,14,20.0,O=C(O)c1cc2c(cc1)c(=O)cco2,4
+neg,test,2903,NEG-C019441,O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,[M-H]-,115471,115473,251.03498,12,15.0,O=C(O)c1cc2c(cc1)C(=O)c1ccccc1C2=O,4
+neg,test,2904,NEG-C019447,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,[M-H]-,532263,532265,348.05453,9,20.0,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,7
+neg,test,2905,NEG-C019455,O=C(O)c1ccc2cncn2c1,[M-H]-,437421,437423,161.03565,4,20.0,O=C(O)c1cn2cncc2cc1,4
+neg,test,2906,NEG-C019456,O=C(O)c1ccc2cnsc2c1,[M-H]-,437025,437027,177.99682,25,20.0,O=C(O)c1cc2c(cc1)cns2,4
+neg,test,2907,NEG-C019459,O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1,[M-H]-,443879,443881,229.02304,3,45.0,O=C(O)c1cc2c(cc1)nc(C(F)(F)F)[nH]2,5
+neg,test,2908,NEG-C019466,O=C(O)c1ccc2ncccc2c1Cl,[M-H]-,6307,6309,206.00143,4,15.0,O=C(O)c1c(Cl)c2cccnc2cc1,3
+neg,test,2909,NEG-C019487,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,[M-H]-,64795,64797,244.09792,47,20.0,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,7
+neg,test,2910,NEG-C019496,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,[M-H]-,401589,401591,464.1059,9,20.0,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,3
+neg,test,2911,NEG-C019504,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,[M-H]-,90441,90443,268.10915,9,60.0,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,7
+neg,test,2912,NEG-C019547,O=C(O)c1cccc2nncn12,[M-H]-,432507,432509,162.0309,16,60.0,O=C(O)c1cccc2nncn12,7
+neg,test,2913,NEG-C019556,O=C(O)c1ccccc1C(=O)N1CCCC1,[M-H]-,25811,25813,218.08227,26,20.0,O=C(O)c1ccccc1C(=O)N1CCCC1,4
+neg,test,2914,NEG-C019557,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,[M-H]-,274978,274980,316.09792,10,60.0,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,4
+neg,test,2915,NEG-C019561,O=C(O)c1ccccc1C(=O)Nc1ccccn1,[M-H]-,451001,451003,241.06187,21,15.0,O=C(O)c1ccccc1C(=O)Nc1ccccn1,4
+neg,test,2916,NEG-C019564,O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21,[M-H]-,219862,219864,299.12888,56,20.0,O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21,12
+neg,test,2917,NEG-C019567,O=C(O)c1ccccc1C(F)(F)F,[M-H]-,502251,502253,189.01689,4,60.0,O=C(O)c1ccccc1C(F)(F)F,4
+neg,test,2918,NEG-C019569,O=C(O)c1ccccc1CO,[M-H]-,438573,438575,151.04007,5,30.0,O=C(O)c1ccccc1CO,3
+neg,test,2919,NEG-C019578,O=C(O)c1ccccc1Nc1ccccc1,[M-H]-,37388,37390,212.0717,5,20.0,O=C(O)c1ccccc1Nc1ccccc1,4
+neg,test,2920,NEG-C019594,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,[M-H]-,453054,453056,281.05434,16,30.0,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,12
+neg,test,2921,NEG-C019608,O=C(O)c1ccnc(NC2CCC2)c1,[M-H]-,2609,2611,191.0826,20,15.0,O=C(O)c1cc(NC2CCC2)ncc1,4
+neg,test,2922,NEG-C019611,O=C(O)c1ccnc(Oc2ccccc2F)c1,[M-H]-,34686,34688,232.04155,102,20.0,O=C(O)c1cc(Oc2ccccc2F)ncc1,7
+neg,test,2923,NEG-C019617,O=C(O)c1ccncc1-c1ccccc1,[M-H]-,35415,35417,198.05605,4,60.0,O=C(O)c1c(-c2ccccc2)cncc1,4
+neg,test,2924,NEG-C019620,O=C(O)c1ccnn1-c1ccccc1,[M-H]-,8005,8007,187.0513,8,15.0,O=C(O)c1ccnn1-c1ccccc1,4
+neg,test,2925,NEG-C019628,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1,[M-H]-,447894,447896,259.0949,9,20.0,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,3
+neg,test,2926,NEG-C019629,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,[M-H]-,59735,59737,314.07172,7,30.0,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,3
+neg,test,2927,NEG-C019631,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,[M-H]-,502445,502447,223.08366,4,20.0,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,3
+neg,test,2928,NEG-C019636,O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1,[M-H]-,443678,443680,306.93355,10,60.0,O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1,8
+neg,test,2929,NEG-C019664,O=C(O)c1cnc2ccccc2c1C(F)(F)F,[M-H]-,504808,504810,240.02779,19,20.0,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,7
+neg,test,2930,NEG-C019666,O=C(O)c1cnc2ccnn2c1C(F)F,[M-H]-,436782,436784,212.02771,78,20.0,O=C(O)c1c(C(F)F)n2nccc2nc1,7
+neg,test,2931,NEG-C019669,O=C(O)c1cnc2nc[nH]c2c1,[M-H]-,432503,432505,162.0309,6,30.0,O=C(O)c1cnc2nc[nH]c2c1,7
+neg,test,2932,NEG-C019681,O=C(O)c1cncc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)c1,[M-H]-,171738,171740,345.09145,7,30.0,O=C(O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)cnc1,7
+neg,test,2933,NEG-C019693,O=C(O)c1cnn(-c2ccccc2)c1C(F)F,[M-H]-,19854,19856,237.04811,20,60.0,O=C(O)c1c(C(F)F)n(-c2ccccc2)nc1,7
+neg,test,2934,NEG-C019695,O=C(O)c1cnn(-c2ccccc2)n1,[M-H]-,559703,559705,188.04655,8,20.0,O=C(O)c1nn(-c2ccccc2)nc1,4
+neg,test,2935,NEG-C019702,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F,[M-H]-,503284,503286,272.00439,108,20.0,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,7
+neg,test,2936,NEG-C019704,O=C(O)c1cnn(C2CCCOC2)c1C(F)(F)F,[M-H]-,1279,1281,263.0649,40,15.0,O=C(O)c1c(C(F)(F)F)n(C2CCCOC2)nc1,4
+neg,test,2937,NEG-C019710,O=C(O)c1cnnn1-c1cccc(F)c1,[M-H]-,444115,444117,206.03713,13,20.0,O=C(O)c1cnnn1-c1cc(F)ccc1,4
+neg,test,2938,NEG-C019726,O=C(O)c1conc1C1CC1,[M-H]-,433341,433343,152.03532,6,20.0,O=C(O)c1conc1C1CC1,3
+neg,test,2939,NEG-C019735,O=C(O)c1csc(NC(=O)c2ccn(C3CCCC3)n2)c1,[M-H]-,64076,64078,304.07614,19,20.0,O=C(O)c1csc(NC(=O)c2nn(C3CCCC3)cc2)c1,4
+neg,test,2940,NEG-C019743,O=C(O)c1n[nH]c2ccc(Cl)cc12,[M-H]-,436748,436750,194.99668,44,20.0,O=C(O)c1n[nH]c2c1cc(Cl)cc2,4
+neg,test,2941,NEG-C019751,O=C(O)c1ncc2ccccc2c1O,[M-H]-,7319,7321,188.03532,4,30.0,O=C(O)c1c(O)c2ccccc2cn1,3
+neg,test,2942,NEG-C019757,O=C(O)c1ncnc2sccc12,[M-H]-,432327,432329,178.99207,5,60.0,O=C(O)c1c2ccsc2ncn1,3
+neg,test,2943,NEG-C019758,O=C(O)c1ncoc1-c1cccc(C(F)(F)F)c1,[M-H]-,19464,19466,256.0227,16,15.0,O=C(O)c1c(-c2cc(C(F)(F)F)ccc2)ocn1,4
+neg,test,2944,NEG-C019761,O=C(O)c1ncsc1C(F)(F)F,[M-H]-,427077,427079,195.96856,38,20.0,O=C(O)c1c(C(F)(F)F)scn1,4
+neg,test,2945,NEG-C019763,O=C(O)c1nn(-c2ccc(F)cc2)cc1O,[M-H]-,7091,7093,221.03679,9,30.0,O=C(O)c1nn(-c2ccc(F)cc2)cc1O,7
+neg,test,2946,NEG-C019772,O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1,[M-H]-,80248,80250,301.05426,40,30.0,O=C(O)c1c(-c2ccccn2)n(-c2cc(F)cc(F)c2)nn1,9
+neg,test,2947,NEG-C019785,O=C(O)c1oc2ccccc2c1CO,[M-H]-,8650,8652,191.03498,14,20.0,O=C(O)c1c(CO)c2ccccc2o1,4
+neg,test,2948,NEG-C019788,O=C(O)c1occc1-c1ccc(F)cc1,[M-H]-,19696,19698,205.03065,62,20.0,O=C(O)c1c(-c2ccc(F)cc2)cco1,4
+neg,test,2949,NEG-C019793,O=C(O)c1ocnc1C1CC1,[M-H]-,433330,433332,152.03532,7,60.0,O=C(O)c1c(C2CC2)nco1,4
+neg,test,2950,NEG-C019799,O=C(O)c1sc2c(ccc3ccccc32)c1Br,[M-H]-,54011,54013,304.92774,4,20.0,O=C(O)c1sc2c(ccc3ccccc32)c1Br,2
+neg,test,2951,NEG-C019802,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,[M-H]-,517880,517882,365.06352,85,20.0,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,4
+neg,test,2952,NEG-C019807,O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,384398,384400,559.10933,87,20.0,O=C(OC1C(c2c(O)c(C(=O)c3ccc(O)cc3)c(O)cc2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,7
+neg,test,2953,NEG-C019817,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,414833,414835,751.1152,12,20.0,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,4
+neg,test,2954,NEG-C019822,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,[M-H]-,549390,549392,523.14571,3,30.0,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,4
+neg,test,2955,NEG-C019823,O=C(OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,46315,46317,315.07216,111,20.0,O=C(OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,4
+neg,test,2956,NEG-C019826,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,391232,391234,635.08899,12,45.0,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,3
+neg,test,2957,NEG-C019831,O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1,[M-H]-,283794,283796,451.0882,6,20.0,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)cc1,4
+neg,test,2958,NEG-C019833,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,397854,397856,631.09407,15,20.0,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,3
+neg,test,2959,NEG-C019834,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,397801,397803,599.10424,15,45.0,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,5
+neg,test,2960,NEG-C019841,O=C(OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3cccc(O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21,[M-H]-,419557,419559,875.22515,18,60.0,O=C(OCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3)C21,7
+neg,test,2961,NEG-C019844,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,[M-H]-,329710,329712,457.07763,51,60.0,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,5
+neg,test,2962,NEG-C019852,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,[M-H]-,554951,554953,787.09995,38,20.0,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,4
+neg,test,2963,NEG-C019857,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)c(O)c1,[M-H]-,341624,341626,497.13007,28,45.0,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1cc(O)c(O)cc1,7
+neg,test,2964,NEG-C019876,O=C(c1[nH]ncc1Br)N1CCCC1Cc1cccc(F)c1,[M-H]-,89002,89004,350.03098,36,20.0,O=C(c1c(Br)cn[nH]1)N1CCCC1Cc1cc(F)ccc1,4
+neg,test,2965,NEG-C019887,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,[M-H]-,263986,263988,327.17142,4,20.0,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,3
+neg,test,2966,NEG-C019891,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,[M-H]-,516010,516012,325.07647,17,60.0,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,7
+neg,test,2967,NEG-C019893,O=C(c1cc(-c2ccoc2)n[nH]1)N1CC(C2CCOCC2)C1,[M-H]-,138266,138268,300.13537,5,20.0,O=C(c1cc(-c2cocc2)n[nH]1)N1CC(C2CCOCC2)C1,4
+neg,test,2968,NEG-C019897,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,[M-H]-,277191,277193,430.06338,45,20.0,O=C(c1cc(=O)[nH]c2c1cc(Cl)cc2)N1CCN(S(=O)(=O)c2ccccc2)CC1,7
+neg,test,2969,NEG-C019900,O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1,[M-H]-,120425,120427,336.09654,101,45.0,O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1,7
+neg,test,2970,NEG-C019903,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1,[M-H]-,328262,328264,471.11981,22,30.0,O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCn2nc(C(F)(F)F)nc2C1,7
+neg,test,2971,NEG-C019924,O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1,[M-H]-,311656,311658,390.15716,18,60.0,O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1,5
+neg,test,2972,NEG-C019935,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,[M-H]-,155787,155789,357.02521,26,20.0,O=C(c1cc(C(=O)O)c(C(=O)O)cc1)c1cc(C(=O)O)c(C(=O)O)cc1,7
+neg,test,2973,NEG-C019942,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,[M-H]-,310533,310535,530.05578,6,20.0,O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)([C@@H]2CCCCN2)C1,29
+neg,test,2974,NEG-C019949,O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O,[M-H]-,36313,36315,261.04046,25,20.0,O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O,4
+neg,test,2975,NEG-C019962,O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,[M-H]-,309083,309085,375.14627,4,60.0,O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,3
+neg,test,2976,NEG-C019967,O=C(c1ccc2n[nH]c(=O)n2c1)N1CCc2cc(F)ccc21,[M-H]-,82667,82669,297.07933,10,60.0,O=C(c1cn2c(=O)[nH]nc2cc1)N1CCc2c1ccc(F)c2,4
+neg,test,2977,NEG-C019968,O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1,[M-H]-,97638,97640,326.1371,8,20.0,O=C(c1cc2n[nH]nc2cc1)N1CCCC(n2cc(CO)nn2)C1,7
+neg,test,2978,NEG-C019971,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,[M-H]-,491498,491500,443.10287,35,20.0,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,4
+neg,test,2979,NEG-C019989,O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O,[M-H]-,86375,86377,254.08227,11,20.0,O=C(c1ccccc1)c1ccc2[C@H](C(=O)O)CCn12,0
+neg,test,2980,NEG-C020002,O=C(c1ccnc2nc[nH]c12)N1CCc2ccc(F)cc21,[M-H]-,82655,82657,281.08441,6,20.0,O=C(c1c2[nH]cnc2ncc1)N1CCc2c1cc(F)cc2,7
+neg,test,2981,NEG-C020005,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,[M-H]-,545913,545915,361.20339,6,60.0,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,3
+neg,test,2982,NEG-C020010,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1,[M-H]-,482805,482807,366.14593,75,60.0,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,4
+neg,test,2983,NEG-C020011,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1,[M-H]-,507402,507404,274.11096,16,20.0,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,7
+neg,test,2984,NEG-C020017,O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1,[M-H]-,135666,135668,313.13061,25,60.0,O=C(c1cc(O)cnc1)N1CCCCC1c1noc(C2CC2)n1,7
+neg,test,2985,NEG-C020020,O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1,[M-H]-,316100,316102,424.14488,25,20.0,O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1,7
+neg,test,2986,NEG-C020023,O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1,[M-H]-,279880,279882,381.11908,21,45.0,O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1,6
+neg,test,2987,NEG-C020024,O=C(c1n[nH]c(=O)[nH]c1=O)N1CCCSCC1,[M-H]-,441491,441493,255.05574,17,20.0,O=C(c1n[nH]c(=O)[nH]c1=O)N1CCCSCC1,4
+neg,test,2988,NEG-C020031,O=C(c1ncccc1C(F)(F)F)N1CCC(Cc2ncc[nH]2)CC1,[M-H]-,130310,130312,337.12817,6,60.0,O=C(c1c(C(F)(F)F)cccn1)N1CCC(Cc2ncc[nH]2)CC1,4
+neg,test,2989,NEG-C020040,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21,[M-H]-,81402,81404,253.05063,6,45.0,O=C1/C(=C/c2cc(O)c(O)cc2)Oc2ccccc12,5
+neg,test,2990,NEG-C020043,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,[M-H]-,544787,544789,412.09572,30,60.0,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,7
+neg,test,2991,NEG-C020047,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,[M-H]-,362795,362797,408.14167,45,60.0,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,4
+neg,test,2992,NEG-C020051,O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,394943,394945,611.16176,124,60.0,O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,10
+neg,test,2993,NEG-C020053,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,[M-H]-,116038,116040,420.98058,19,20.0,O=C1C(c2c(O)c3c(ccc(S(=O)(=O)O)c3)[nH]2)=Nc2c1cc(S(=O)(=O)O)cc2,4
+neg,test,2994,NEG-C020054,O=C1C(c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1,[M-H]-,302751,302753,441.01399,8,60.0,O=C1C(c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1,4
+neg,test,2995,NEG-C020056,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,[M-H]-,39094,39096,307.00876,60,20.0,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,4
+neg,test,2996,NEG-C020059,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,[M-H]-,477782,477784,353.04892,11,20.0,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,7
+neg,test,2997,NEG-C020061,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1,[M-H]-,314386,314388,433.11402,27,20.0,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1,7
+neg,test,2998,NEG-C020062,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]2O)C=C1,[M-H]-,405578,405580,595.14571,9,60.0,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]2O)C=C1,4
+neg,test,2999,NEG-C020064,O=C1CC(=O)NC(S)=N1,[M-H]-,500205,500207,142.99207,9,20.0,O=C1CC(=O)NC(S)=N1,6
+neg,test,3000,NEG-C020069,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1,[M-H]-,285673,285675,322.14487,23,15.0,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1,4
+neg,test,3001,NEG-C020075,O=C1CC(C(=O)O)c2ccc(F)cc2N1,[M-H]-,7958,7960,208.04155,28,20.0,O=C1CC(C(=O)O)c2c(cc(F)cc2)N1,4
+neg,test,3002,NEG-C020076,O=C1CC(CNC(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CN1,[M-H]-,163997,163999,378.11833,6,45.0,O=C1CC(CNC(=O)c2cc(Nc3nccc(C(F)(F)F)n3)ccc2)CN1,5
+neg,test,3003,NEG-C020083,O=C1CC(O)(c2ccccc2)Oc2ccccc21,[M-H]-,84552,84554,239.07137,7,60.0,O=C1CC(O)(c2ccccc2)Oc2ccccc21,4
+neg,test,3004,NEG-C020084,O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1,[M-H]-,35236,35238,231.05753,14,60.0,O=C1CC(c2c[nH]c3c2cc(F)cc3)C(=O)N1,4
+neg,test,3005,NEG-C020086,O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1,[M-H]-,69369,69371,322.0867,59,20.0,O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1,7
+neg,test,3006,NEG-C020088,O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O,[M-H]-,84816,84818,287.05611,9,30.0,O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O,7
+neg,test,3007,NEG-C020097,O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1,[M-H]-,274448,274450,361.08616,35,60.0,O=C1CC(c2cc(Cl)ccc2)Cc2c1cnn2-c1nc2ccccc2[nH]1,4
+neg,test,3008,NEG-C020105,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,[M-H]-,162447,162449,308.08631,4,20.0,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,0
+neg,test,3009,NEG-C020113,O=C1CCC(C(=O)O)(c2ccccc2)CN1,[M-H]-,25824,25826,218.08227,15,20.0,O=C1CCC(C(=O)O)(c2ccccc2)CN1,4
+neg,test,3010,NEG-C020116,O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1,[M-H]-,36213,36215,273.05169,42,60.0,O=C1CCC(N2C(=O)c3c(cc(O)cc3)C2=O)C(=O)N1,7
+neg,test,3011,NEG-C020118,O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)N1,[M-H]-,38679,38681,259.07243,43,60.0,O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)N1,4
+neg,test,3012,NEG-C020119,O=C1CCC(N2C(=O)c3ccnc(Cl)c3C2=O)C(=O)N1,[M-H]-,34552,34554,292.01306,5,30.0,O=C1CCC(N2C(=O)c3ccnc(Cl)c3C2=O)C(=O)N1,7
+neg,test,3013,NEG-C020167,O=C1CCN(C(=O)c2ccc(Br)cc2)c2cnccc2N1,[M-H]-,83001,83003,344.00401,32,20.0,O=C1CCN(C(=O)c2ccc(Br)cc2)c2c(ccnc2)N1,4
+neg,test,3014,NEG-C020187,O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cccnc3)c(F)cc2N1,[M-H]-,209629,209631,374.09802,29,60.0,O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cnccc3)c(F)cc2N1,4
+neg,test,3015,NEG-C020192,O=C1CCc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc3c2N1CCC3,[M-H]-,243157,243159,425.07884,85,20.0,O=C1CCc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc3c2N1CCC3,5
+neg,test,3016,NEG-C020205,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,[M-H]-,458775,458777,318.13718,7,30.0,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,4
+neg,test,3017,NEG-C020206,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,[M-H]-,55717,55719,313.05784,4,60.0,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,4
+neg,test,3018,NEG-C020222,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,[M-H]-,469019,469021,428.06886,57,60.0,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,4
+neg,test,3019,NEG-C020224,O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1,[M-H]-,66514,66516,259.10882,4,20.0,O=C1COc2c(cc(C(=O)N3CCCCC3)cc2)N1,4
+neg,test,3020,NEG-C020231,O=C1CSC2(C(=O)Nc3ccccc32)N1c1cccc(F)c1,[M-H]-,116544,116546,313.04525,53,60.0,O=C1CSC2(C(=O)Nc3ccccc32)N1c1cccc(F)c1,7
+neg,test,3021,NEG-C020237,O=C1C[C@@H](c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O)cc(O)c21,[M-H]-,314639,314641,465.10385,17,45.0,O=C1C[C@@H](c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O)cc(O)c21,4
+neg,test,3022,NEG-C020274,O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O,[M-H]-,115708,115710,341.97713,9,60.0,O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O,4
+neg,test,3023,NEG-C020280,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,[M-H]-,73033,73035,314.13217,50,20.0,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,7
+neg,test,3024,NEG-C020291,O=C1NC(=S)SC1Cc1ccc(C(F)(F)F)cc1,[M-H]-,20000,20002,289.99266,9,30.0,O=C1NC(=S)SC1Cc1ccc(C(F)(F)F)cc1,5
+neg,test,3025,NEG-C020305,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,[M-H]-,254076,254078,367.12342,12,20.0,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,4
+neg,test,3026,NEG-C020314,O=C1NCc2c(NC(=O)N3CCCC4(CCCCC4)CC3)cccc21,[M-H]-,297777,297779,340.20305,22,20.0,O=C1NCc2c1cccc2NC(=O)N1CCCC2(CCCCC2)CC1,5
+neg,test,3027,NEG-C020335,O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1,[M-H]-,115398,115400,517.78937,34,20.0,O=C1Nc2c(cc(I)cc2)/C1=C/c1cc(Br)c(O)c(Br)c1,7
+neg,test,3028,NEG-C020341,O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1,[M-H]-,54387,54389,267.03461,18,60.0,O=C1Nc2c(/C1=C/c1cnc[nH]1)c1c(cc2)ncs1,4
+neg,test,3029,NEG-C020344,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1,[M-H]-,392682,392684,442.21362,9,60.0,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3cc4c(cc3)CCC4)C2)CC1,5
+neg,test,3030,NEG-C020354,O=C1OC(CSc2nc3ncc(Br)cc3[nH]2)CC12CC2,[M-H]-,37644,37646,351.97608,18,30.0,O=C1OC(CSc2nc3c(cc(Br)cn3)[nH]2)CC12CC2,7
+neg,test,3031,NEG-C020367,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,[M-H]-,413582,413584,781.053,40,60.0,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c3c(=O)oc4c(O)c(O)c(-c5c(O)c(O)c(O)cc15)c1c4c3c(oc1=O)c(O)c2O,3
+neg,test,3032,NEG-C020374,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,[M-H]-,557396,557398,177.04046,12,60.0,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,6
+neg,test,3033,NEG-C020396,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,[M-H]-,84772,84774,287.05611,17,20.0,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,7
+neg,test,3034,NEG-C020401,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,[M-H]-,314488,314490,449.10894,12,20.0,O=C1c2c(cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC1(O)Cc1ccc(O)cc1,4
+neg,test,3035,NEG-C020405,O=C1c2cc(CO)cc(O)c2C(=O)c2c1cc(O)c(Cl)c2O,[M-H]-,115604,115606,319.00149,12,20.0,O=C1c2c(C(=O)c3c(O)c(Cl)c(O)cc13)c(O)cc(CO)c2,5
+neg,test,3036,NEG-C020412,O=C1c2ccccc2-c2n[nH]c3cccc1c23,[M-H]-,80296,80298,219.05639,7,60.0,O=C1c2ccccc2-c2n[nH]c3cccc1c23,5
+neg,test,3037,NEG-C020417,O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O,[M-H]-,81558,81560,269.04555,21,20.0,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O)cc12,4
+neg,test,3038,NEG-C020421,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,[M-H]-,455770,455772,318.9918,29,60.0,O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)O)cc12,4
+neg,test,3039,NEG-C020429,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,[M-H]-,428912,428914,179.05611,7,20.0,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,2
+neg,test,3040,NEG-C020434,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,238215,238217,503.16176,22,20.0,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,4
+neg,test,3041,NEG-C020435,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,[M-H]-,407868,407870,827.26741,22,20.0,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,9
+neg,test,3042,NEG-C020442,O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12,[M-H]-,238771,238773,283.08769,4,60.0,O=Cc1c2c(cc3c1[nH]c1ccccc13)[nH]c1ccccc12,4
+neg,test,3043,NEG-C020448,O=Cc1cc(O)ccc1O,[M-H]-,432965,432967,137.02442,6,30.0,O=Cc1c(O)ccc(O)c1,4
+neg,test,3044,NEG-C020449,O=Cc1ccc(NC(/C=C/C=C/CO)CC(=O)O)cc1,[M-H]-,97882,97884,274.10848,3,15.0,O=Cc1ccc(NC(/C=C/C=C/CO)CC(=O)O)cc1,0
+neg,test,3045,NEG-C020452,O=Cc1ccc(O)cc1O,[M-H]-,432970,432972,137.02442,27,30.0,O=Cc1c(O)cc(O)cc1,7
+neg,test,3046,NEG-C020453,O=Cc1cccc(O)c1,[M-H]-,432961,432963,121.0295,13,45.0,O=Cc1cc(O)ccc1,4
+neg,test,3047,NEG-C020457,O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12,[M-H]-,116021,116023,401.9745,8,60.0,O=Nc1c(-c2c(O)[nH]c3c2cc(I)cc3)[nH]c2ccccc12,7
+neg,test,3048,NEG-C020465,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,[M-H]-,525478,525480,330.12817,20,45.0,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,4
+neg,test,3049,NEG-C020470,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,[M-H]-,114348,114350,326.15439,37,20.0,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,4
+neg,test,3050,NEG-C020471,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,[M-H]-,515387,515389,316.1588,11,60.0,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,4
+neg,test,3051,NEG-C020480,O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1,[M-H]-,56370,56372,322.04673,26,20.0,O=S(=O)(Cc1c(F)ccc(F)c1)Nc1cc2ccnn2cc1,7
+neg,test,3052,NEG-C020485,O=S(=O)(Cc1ccc(F)cc1)NCC1(c2cccs2)CC1,[M-H]-,93141,93143,324.05337,10,20.0,O=S(=O)(Cc1ccc(F)cc1)NCC1(c2cccs2)CC1,4
+neg,test,3053,NEG-C020491,O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1,[M-H]-,194049,194051,403.09224,12,20.0,O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1,4
+neg,test,3054,NEG-C020493,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,[M-H]-,462120,462122,390.04509,5,60.0,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,3
+neg,test,3055,NEG-C020496,O=S(=O)(NC1CCC(F)(F)CC1)c1cnn(-c2ccccc2)c1,[M-H]-,95444,95446,340.09368,8,60.0,O=S(=O)(NC1CCC(F)(F)CC1)c1cn(-c2ccccc2)nc1,7
+neg,test,3056,NEG-C020503,O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1,[M-H]-,48311,48313,314.07355,6,20.0,O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1,0
+neg,test,3057,NEG-C020505,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1,[M-H]-,457125,457127,336.0579,37,20.0,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,4
+neg,test,3058,NEG-C020507,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,[M-H]-,113842,113844,323.15472,11,20.0,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,7
+neg,test,3059,NEG-C020510,O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1,[M-H]-,102312,102314,363.09957,30,45.0,O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1,7
+neg,test,3060,NEG-C020513,O=S(=O)(NCC(O)(c1ccco1)C1CC1)c1ccc(OC(F)(F)F)cc1,[M-H]-,126383,126385,390.06285,19,60.0,O=S(=O)(NCC(O)(c1ccco1)C1CC1)c1ccc(OC(F)(F)F)cc1,7
+neg,test,3061,NEG-C020516,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,[M-H]-,510990,510992,316.07797,7,60.0,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,4
+neg,test,3062,NEG-C020521,O=S(=O)(NCC1(O)CCCC1)c1ccc2ccccc2c1,[M-H]-,140719,140721,304.10129,45,20.0,O=S(=O)(NCC1(O)CCCC1)c1ccc2ccccc2c1,7
+neg,test,3063,NEG-C020555,O=S(=O)(NCc1ccco1)c1ccc(-c2cc(C(F)(F)F)on2)o1,[M-H]-,54845,54847,361.01115,14,20.0,O=S(=O)(NCc1ccco1)c1ccc(-c2cc(C(F)(F)F)on2)o1,7
+neg,test,3064,NEG-C020557,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,[M-H]-,532403,532405,414.03208,36,45.0,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,7
+neg,test,3065,NEG-C020572,O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1,[M-H]-,228536,228538,360.13874,100,20.0,O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1,7
+neg,test,3066,NEG-C020577,O=S(=O)(Nc1cc(-c2cccnc2)[nH]n1)c1cccc(-c2ccccc2)c1,[M-H]-,275747,275749,375.09212,6,45.0,O=S(=O)(Nc1n[nH]c(-c2cnccc2)c1)c1cccc(-c2ccccc2)c1,7
+neg,test,3067,NEG-C020578,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc(F)cc1F,[M-H]-,54253,54255,325.01001,9,20.0,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc(F)cc1F,7
+neg,test,3068,NEG-C020580,O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCCCCC1,[M-H]-,28831,28833,321.02368,18,20.0,O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCCCCC1,5
+neg,test,3069,NEG-C020581,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,[M-H]-,502763,502765,324.98221,7,20.0,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,7
+neg,test,3070,NEG-C020582,O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccs1,[M-H]-,119688,119690,314.0315,4,20.0,O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccs1,5
+neg,test,3071,NEG-C020591,O=S(=O)(Nc1ccc(F)c(F)c1)c1cccnc1Cl,[M-H]-,19564,19566,302.98121,8,45.0,O=S(=O)(Nc1ccc(F)c(F)c1)c1cccnc1Cl,7
+neg,test,3072,NEG-C020594,O=S(=O)(Nc1ccc(Oc2cccnc2)cc1)c1ccc2c(c1)CNCC2,[M-H]-,280362,280364,380.10744,16,20.0,O=S(=O)(Nc1ccc(Oc2cnccc2)cc1)c1cc2c(cc1)CCNC2,3
+neg,test,3073,NEG-C020595,O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc2ccccc2c1,[M-H]-,337697,337699,443.11047,72,20.0,O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc2ccccc2c1,3
+neg,test,3074,NEG-C020605,O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1,[M-H]-,331167,331169,444.06779,42,45.0,O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1,7
+neg,test,3075,NEG-C020625,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,[M-H]-,65288,65290,340.05281,11,60.0,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,6
+neg,test,3076,NEG-C020632,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,[M-H]-,40149,40151,311.03297,3,20.0,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,4
+neg,test,3077,NEG-C020633,O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1,[M-H]-,54583,54585,339.97198,9,20.0,O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1,15
+neg,test,3078,NEG-C020636,O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1,[M-H]-,436740,436742,351.86223,63,20.0,O=S(=O)(Nc1nccs1)c1cc(Br)c(Cl)nc1,7
+neg,test,3079,NEG-C020641,O=S(=O)(O)CCNC(CO)(CO)CO,[M-H]-,429369,429371,228.05473,16,60.0,O=S(=O)(O)CCNC(CO)(CO)CO,4
+neg,test,3080,NEG-C020648,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,[M-H]-,202785,202787,436.01663,31,20.0,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,8
+neg,test,3081,NEG-C020653,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,[M-H]-,477589,477591,458.01222,50,20.0,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,4
+neg,test,3082,NEG-C020657,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1,[M-H]-,509532,509534,322.03908,12,15.0,O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2,2
+neg,test,3083,NEG-C020662,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,[M-H]-,156766,156768,480.03214,13,20.0,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,7
+neg,test,3084,NEG-C020665,O=S1(=O)CCC(CNc2ncnc3[nH]ncc23)CC1,[M-H]-,16612,16614,280.08737,13,45.0,O=S1(=O)CCC(CNc2c3cn[nH]c3ncn2)CC1,7
+neg,test,3085,NEG-C020667,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1,[M-H]-,284510,284512,435.0854,26,20.0,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1,4
+neg,test,3086,NEG-C020670,O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21,[M-H]-,149190,149192,333.13907,48,60.0,O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21,4
+neg,test,3087,NEG-C020677,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,[M-H]-,53972,53974,462.9441,12,30.0,O=[N+]([O-])c1c(Nc2c(Cl)cc(C(F)(F)F)cn2)c([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1,7
+neg,test,3088,NEG-C020684,O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12,[M-H]-,198523,198525,331.08366,25,20.0,O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12,7
+neg,test,3089,NEG-C020692,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,[M-H]-,427383,427385,151.02615,8,20.0,O=c1[nH]c(=O)c2c(nc[nH]2)[nH]1,4
+neg,test,3090,NEG-C020693,O=c1[nH]c(=O)c2nccnc2[nH]1,[M-H]-,500968,500970,163.02615,6,30.0,O=c1[nH]c(=O)c2nccnc2[nH]1,3
+neg,test,3091,NEG-C020700,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,[M-H]-,559065,559067,304.97786,24,20.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,4
+neg,test,3092,NEG-C020703,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,[M-H]-,440019,440021,245.05792,20,20.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,9
+neg,test,3093,NEG-C020705,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,[M-H]-,441408,441410,243.06226,10,30.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,4
+neg,test,3094,NEG-C020711,O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3,[M-H]-,348846,348848,484.05619,6,20.0,O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2c1c1c(CN(Cc3ccccc3)CC1)s2,7
+neg,test,3095,NEG-C020729,O=c1[nH]c2cc(Cl)ccc2o1,[M-H]-,432263,432265,167.98578,6,20.0,O=c1[nH]c2c(ccc(Cl)c2)o1,12
+neg,test,3096,NEG-C020732,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2[nH]1,[M-H]-,209322,209324,423.09441,55,45.0,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2)[nH]1,4
+neg,test,3097,NEG-C020733,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1,[M-H]-,513413,513415,359.09318,6,20.0,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,7
+neg,test,3098,NEG-C020735,O=c1[nH]c2ccc(S(=O)(=O)N3Cc4cnn(-c5ccccc5)c4C3)cc2[nH]1,[M-H]-,202469,202471,380.08228,30,60.0,O=c1[nH]c2c(cc(S(=O)(=O)N3Cc4c(C3)n(-c3ccccc3)nc4)cc2)[nH]1,7
+neg,test,3099,NEG-C020736,O=c1[nH]c2ccc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2[nH]1,[M-H]-,67559,67561,363.0881,11,60.0,O=c1[nH]c2c(cc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2)[nH]1,7
+neg,test,3100,NEG-C020740,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,[M-H]-,249036,249038,320.14045,3,20.0,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,3
+neg,test,3101,NEG-C020746,O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12,[M-H]-,243843,243845,334.10196,3,60.0,O=c1[nH]c2ccccc2n1CCCSc1c2ncccc2ccc1,2
+neg,test,3102,NEG-C020751,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[M-H]-,441397,441399,243.06226,4,60.0,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,2
+neg,test,3103,NEG-C020765,O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,[M-H]-,309297,309299,431.09837,28,45.0,O=c1c(-c2cc(O)c(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7
+neg,test,3104,NEG-C020771,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,[M-H]-,551162,551164,547.14571,3,20.0,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,7
+neg,test,3105,NEG-C020775,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,[M-H]-,81461,81463,253.05063,78,60.0,O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2,15
+neg,test,3106,NEG-C020777,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,[M-H]-,309326,309328,431.09837,13,60.0,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,7
+neg,test,3107,NEG-C020778,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,[M-H]-,460646,460648,281.04555,52,45.0,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,7
+neg,test,3108,NEG-C020783,O=c1c(Cl)c(Cl)cnn1-c1cc(Nc2c(F)cccc2F)ncn1,[M-H]-,80098,80100,367.9923,4,60.0,O=c1c(Cl)c(Cl)cnn1-c1ncnc(Nc2c(F)cccc2F)c1,6
+neg,test,3109,NEG-C020785,O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,[M-H]-,361472,361474,501.05421,35,60.0,O=c1c(N=Nc2cc([N+](=O)[O-])c(Cl)cc2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,4
+neg,test,3110,NEG-C020789,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,[M-H]-,81860,81862,301.03538,7,30.0,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2c1ccc(O)c2,4
+neg,test,3111,NEG-C020791,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,[M-H]-,309689,309691,479.08312,71,60.0,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,7
+neg,test,3112,NEG-C020792,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M-H]-,81865,81867,301.03538,14,30.0,O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,17
+neg,test,3113,NEG-C020807,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M-H]-,495878,495880,595.13046,7,20.0,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,4
+neg,test,3114,NEG-C020826,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,[M-H]-,413019,413021,771.19893,14,60.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,3
+neg,test,3115,NEG-C020832,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M-H]-,486390,486392,447.09329,9,20.0,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,4
+neg,test,3116,NEG-C020834,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M-H]-,394179,394181,625.14102,150,20.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,7
+neg,test,3117,NEG-C020835,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M-H]-,394004,394006,609.14611,150,20.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,7
+neg,test,3118,NEG-C020846,O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,[M-H]-,247682,247684,421.07763,24,30.0,O=c1c2cc(O)c(O)cc2oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,9
+neg,test,3119,NEG-C020848,O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,[M-H]-,247629,247631,405.08272,43,20.0,O=c1c2c(ccc(O)c2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,test,3120,NEG-C020856,O=c1c2ccccc2[nH]c2ccccc12,[M-H]-,55011,55013,194.06114,16,20.0,O=c1c2ccccc2[nH]c2ccccc12,7
+neg,test,3121,NEG-C020866,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,[M-H]-,486448,486450,447.09329,97,60.0,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,4
+neg,test,3122,NEG-C020872,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M-H]-,81763,81765,285.04046,10,60.0,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,13
+neg,test,3123,NEG-C020898,O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,[M-H]-,81346,81348,253.05063,8,20.0,O=c1cc(-c2ccc(O)cc2)oc2c1ccc(O)c2,7
+neg,test,3124,NEG-C020906,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,[M-H]-,410864,410866,725.19345,13,20.0,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,2
+neg,test,3125,NEG-C020907,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,[M-H]-,309428,309430,431.09837,9,20.0,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,4
+neg,test,3126,NEG-C020909,O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,[M-H]-,199307,199309,318.07066,27,60.0,O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,3
+neg,test,3127,NEG-C020910,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,[M-H]-,81391,81393,253.05063,56,20.0,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,4
+neg,test,3128,NEG-C020923,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,[M-H]-,393399,393401,593.15119,3,20.0,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,7
+neg,test,3129,NEG-C020925,O=c1cc(C(F)(F)F)[nH]c(SCc2ccc(Cl)cc2)n1,[M-H]-,34527,34529,318.99252,31,20.0,O=c1cc(C(F)(F)F)[nH]c(SCc2ccc(Cl)cc2)n1,4
+neg,test,3130,NEG-C020926,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,[M-H]-,559136,559138,229.09064,13,45.0,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,5
+neg,test,3131,NEG-C020929,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,[M-H]-,95355,95357,319.09673,14,20.0,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,9
+neg,test,3132,NEG-C020933,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,[M-H]-,448907,448909,314.97673,9,20.0,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,4
+neg,test,3133,NEG-C020935,O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1,[M-H]-,35362,35364,290.00634,3,20.0,O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1,3
+neg,test,3134,NEG-C020940,O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1,[M-H]-,63940,63942,256.10915,3,30.0,O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1,4
+neg,test,3135,NEG-C020944,O=c1cc(O)c2ccc(O)cc2o1,[M-H]-,559583,559585,177.01933,30,20.0,O=c1cc(O)c2ccc(O)cc2o1,4
+neg,test,3136,NEG-C020955,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,[M-H]-,458085,458087,339.07216,9,20.0,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,7
+neg,test,3137,NEG-C020960,O=c1ccc2ccc(O)c(O)c2o1,[M-H]-,559556,559558,177.01933,10,20.0,O=c1ccc2ccc(O)c(O)c2o1,12
+neg,test,3138,NEG-C020966,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,[M-H]-,441435,441437,243.06226,7,15.0,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,0
+neg,test,3139,NEG-C020968,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[M-H]-,441422,441424,243.06226,13,60.0,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,4
+neg,test,3140,NEG-C020971,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[M-H]-,460336,460338,565.04774,15,20.0,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,4
+neg,test,3141,NEG-C020987,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12,[M-H]-,57224,57226,288.05453,10,60.0,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1c2cc(Cl)cc1,3
+neg,test,3142,NEG-C020999,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,[M-H]-,80094,80096,300.99899,27,60.0,O=c1oc2c3c(cc(O)c2O)c(=O)oc2c3c1cc(O)c2O,3
+neg,test,3143,NEG-C021006,O=c1oc2cc(O)ccc2s1,[M-H]-,432363,432365,166.98084,21,60.0,O=c1oc2c(ccc(O)c2)s1,7
+neg,test,3144,NEG-C021011,OB(O)c1ccc(Br)nc1,[M-H]-,557160,557162,199.95239,5,20.0,OB(O)c1cnc(Br)cc1,3
+neg,test,3145,NEG-C021018,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,[M-H]-,451095,451097,316.047,10,20.0,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,4
+neg,test,3146,NEG-C021024,OC(c1ncc[nH]1)C1CCN(c2cnc(-c3ccccc3)cn2)CC1,[M-H]-,256811,256813,334.16733,24,60.0,OC(c1ncc[nH]1)C1CCN(c2ncc(-c3ccccc3)nc2)CC1,4
+neg,test,3147,NEG-C021030,OC1C(O)C(O)C(O)C(O)C1O,[M-H]-,428911,428913,179.05611,5,20.0,OC1C(O)C(O)C(O)C(O)C1O,2
+neg,test,3148,NEG-C021034,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,447362,447364,266.12453,18,60.0,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,9
+neg,test,3149,NEG-C021038,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,[M-H]-,428856,428858,179.05611,5,60.0,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,7
+neg,test,3150,NEG-C021045,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,[M-H]-,472569,472571,354.11271,8,45.0,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,11
+neg,test,3151,NEG-C021046,OCCCc1nc(O)c2ccccc2n1,[M-H]-,13101,13103,203.0826,7,20.0,OCCCc1nc(O)c2ccccc2n1,4
+neg,test,3152,NEG-C021051,OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1,[M-H]-,125437,125439,300.09091,19,30.0,OCCNc1nc2ccccc2n1Cc1cc(Cl)ccc1,4
+neg,test,3153,NEG-C021053,OCCc1ccc(O)cc1O,[M-H]-,501562,501564,153.05572,12,20.0,OCCc1c(O)cc(O)cc1,4
+neg,test,3154,NEG-C021064,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,[M-H]-,34076,34078,343.12459,6,30.0,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,13
+neg,test,3155,NEG-C021071,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,[M-H]-,553901,553903,593.26035,25,60.0,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,5
+neg,test,3156,NEG-C021077,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,382069,382071,461.21809,20,60.0,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4
+neg,test,3157,NEG-C021080,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,[M-H]-,271621,271623,415.16097,17,60.0,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,4
+neg,test,3158,NEG-C021081,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,33775,33777,341.10894,3,20.0,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1
+neg,test,3159,NEG-C021085,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,[M-H]-,33500,33502,341.10894,10,20.0,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,4
+neg,test,3160,NEG-C021089,OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,319005,319007,435.12967,10,20.0,OC[C@H]1O[C@@H](Oc2cc(O)c3C[C@@H](O)[C@H](c4ccc(O)cc4)Oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,4
+neg,test,3161,NEG-C021092,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,496379,496381,567.17193,7,60.0,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,8
+neg,test,3162,NEG-C021094,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,479581,479583,379.09539,6,60.0,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,7
+neg,test,3163,NEG-C021098,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,[M-H]-,97489,97491,346.11569,7,60.0,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,4
+neg,test,3164,NEG-C021101,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,[M-H]-,424359,424361,1313.42588,5,45.0,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,2
+neg,test,3165,NEG-C021113,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,[M-H]-,238160,238162,503.16176,5,60.0,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,4
+neg,test,3166,NEG-C021114,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,33572,33574,341.10894,4,20.0,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,6
+neg,test,3167,NEG-C021118,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,[M-H]-,371736,371738,484.1663,3,20.0,OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1,20
+neg,test,3168,NEG-C021124,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,[M-H]-,218282,218284,307.15643,32,20.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,4
+neg,test,3169,NEG-C021127,O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1,[M-H]-,137626,137628,268.14554,3,20.0,O[C@H]1CCCC[C@@H]1Nc1nc(-c2ccccc2)ncc1,4
+neg,test,3170,NEG-C021129,Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12,[M-H]-,94915,94917,410.99544,17,30.0,Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12,4
+neg,test,3171,NEG-C021137,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,[M-H]-,500929,500931,244.87361,9,30.0,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,5
+neg,test,3172,NEG-C021146,Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2,[M-H]-,88851,88853,289.07176,18,20.0,Oc1cc(O)c2C[C@@H](O)[C@H](c3cc(O)c(O)cc3)Oc2c1,4
+neg,test,3173,NEG-C021147,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4,[M-H]-,405179,405181,575.1195,5,30.0,Oc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)cc3)Oc3c(c4c(C[C@H](O)[C@@H](c5cc(O)c(O)cc5)O4)c(O)c3)[C@@H]2[C@H]1O,4
+neg,test,3174,NEG-C021159,Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1,[M-H]-,58452,58454,243.06628,30,30.0,Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1,7
+neg,test,3175,NEG-C021164,Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1,[M-H]-,372216,372218,385.23843,44,20.0,Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1,4
+neg,test,3176,NEG-C021167,Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2,[M-H]-,254839,254841,375.09395,100,20.0,Oc1c(O)cc2CN(C(=S)NCCc3ccc(Cl)cc3)CCCc2c1,4
+neg,test,3177,NEG-C021168,Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2,[M-H]-,122179,122181,301.07176,82,20.0,Oc1c(O)cc2c(c1)C[C@@]1(O)COc3c(ccc(O)c3O)[C@@H]21,7
+neg,test,3178,NEG-C021169,Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O,[M-H]-,280798,280800,320.12922,9,20.0,Oc1c(O)cc(-c2nc3ccccc3c(OC3CCCC3)c2)cc1,7
+neg,test,3179,NEG-C021184,Oc1ccc(Cl)cc1O,[M-H]-,557561,557563,142.99053,13,20.0,Oc1c(O)cc(Cl)cc1,5
+neg,test,3180,NEG-C021194,S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1,[M-H]-,26219,26221,303.01311,5,60.0,S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1,7
+neg,test,3181,NEG-C021196,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,[M-H]-,46393,46395,332.03966,3,30.0,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,5
+neg,test,3182,NEG-C021202,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,[M-H]-,527843,527845,307.09106,10,15.0,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,7
+neg,test,3183,NEG-C021203,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,[M-H]-,506675,506677,309.9978,10,60.0,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,7
+neg,test,3184,NEG-C021212,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,[M-H]-,506686,506688,309.9978,22,20.0,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,7
+neg,test,3185,NEG-C021223,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,[M-H]-,527180,527182,314.10473,20,20.0,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,4
+neg,test,3186,NEG-C021239,c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1,[M-H]-,247411,247413,329.15202,5,60.0,c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1,15
+neg,test,3187,NEG-C021250,c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1,[M-H]-,304408,304410,338.14112,16,20.0,c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1,3
+neg,test,3188,NEG-C021260,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,[M-H]-,101416,101418,313.12409,10,20.0,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,7
+neg,test,3189,NEG-C021267,c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,[M-H]-,308872,308874,327.16152,9,20.0,c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,4
+neg,test,3190,NEG-C021272,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,[M-H]-,199429,199431,390.07787,32,20.0,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,4
+neg,test,3191,NEG-C021275,c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12,[M-H]-,201055,201057,405.07101,7,60.0,c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12,4
+neg,test,3192,NEG-C021291,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,[M-H]-,323537,323539,392.22043,26,60.0,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,4