diff --git "a/queries/neg_val_queries.csv" "b/queries/neg_val_queries.csv"
new file mode 100644--- /dev/null
+++ "b/queries/neg_val_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,val,0,NEG-C000006,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,[M-H]-,456374,456376,314.02983,11,45.0,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,4
+neg,val,1,NEG-C000007,Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1,[M-H]-,56976,56978,316.0091,6,20.0,Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1,4
+neg,val,2,NEG-C000013,Brc1cccc(C2(CNC(c3cccnc3)c3ncc[nH]3)CC2)c1,[M-H]-,248005,248007,381.07203,17,20.0,Brc1cccc(C2(CNC(c3cnccc3)c3ncc[nH]3)CC2)c1,4
+neg,val,3,NEG-C000030,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,[M-H]-,367401,367403,433.18813,9,30.0,C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1,7
+neg,val,4,NEG-C000038,C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,[M-H]-,262608,262610,465.10032,12,20.0,C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,4
+neg,val,5,NEG-C000049,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,[M-H]-,389745,389747,543.2447,23,20.0,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,7
+neg,val,6,NEG-C000052,C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,[M-H]-,407365,407367,469.33233,3,20.0,C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,5
+neg,val,7,NEG-C000053,C/C(=C\CNc1ncnc2nc[nH]c12)CO,[M-H]-,446986,446988,218.10473,5,30.0,C/C(=C\CNc1ncnc2nc[nH]c12)CO,9
+neg,val,8,NEG-C000061,C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)ccc1O,[M-H]-,55192,55194,360.94745,8,20.0,C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1c(O)ccc(Cl)c1,2
+neg,val,9,NEG-C000067,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,[M-H]-,136483,136485,333.0608,7,45.0,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,4
+neg,val,10,NEG-C000069,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,[M-H]-,374374,374376,414.16233,18,45.0,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,4
+neg,val,11,NEG-C000071,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1,[M-H]-,255922,255924,322.1561,8,15.0,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1,7
+neg,val,12,NEG-C000091,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O,[M-H]-,288840,288842,449.10558,19,20.0,C/C(=N\NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1,4
+neg,val,13,NEG-C000094,C/C(=N\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,[M-H]-,167272,167274,326.09687,3,20.0,C/C(=N\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,2
+neg,val,14,NEG-C000100,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,[M-H]-,503443,503445,309.96552,10,20.0,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,4
+neg,val,15,NEG-C000101,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,[M-H]-,330995,330997,484.0336,11,20.0,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,7
+neg,val,16,NEG-C000105,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,[M-H]-,546937,546939,422.12769,6,60.0,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,4
+neg,val,17,NEG-C000113,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,[M-H]-,544169,544171,461.20284,14,30.0,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,4
+neg,val,18,NEG-C000119,C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=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](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]-,426157,426159,1129.54363,36,20.0,C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=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](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,7
+neg,val,19,NEG-C000120,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]23[C@H](O)C[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)(O[C@H]2O)[C@@H]3CC1(C)C,[M-H]-,428496,428498,1447.6751,16,45.0,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]23[C@H](O)C[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)(O[C@H]2O)[C@@H]3CC1(C)C,5
+neg,val,20,NEG-C000123,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2,[M-H]-,240886,240888,393.0302,70,60.0,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)c(Cl)c(O)c1,7
+neg,val,21,NEG-C000124,C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2,[M-H]-,482015,482017,369.09798,119,20.0,C/C=C(/C)c1c(C(=O)O)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1,4
+neg,val,22,NEG-C000127,C/C=C(/C=C(C)/C=C/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC,[M-H]-,342787,342789,416.17148,54,20.0,C/C=C(/C=C(C)/C=C/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC,4
+neg,val,23,NEG-C000131,C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32,[M-H]-,415242,415244,719.25566,10,15.0,C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32,4
+neg,val,24,NEG-C000135,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[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]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,[M-H]-,426743,426745,1231.57532,15,20.0,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[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]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,2
+neg,val,25,NEG-C000140,C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,[M-H]-,214080,214082,388.09727,51,20.0,C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,7
+neg,val,26,NEG-C000141,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,[M-H]-,501559,501561,153.05572,7,30.0,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,4
+neg,val,27,NEG-C000148,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1,[M-H]-,97810,97812,258.11357,125,20.0,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1,4
+neg,val,28,NEG-C000154,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,[M-H]-,346732,346734,417.25073,34,30.0,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,4
+neg,val,29,NEG-C000156,C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12,[M-H]-,360418,360420,403.21261,56,20.0,C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12,4
+neg,val,30,NEG-C000163,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,[M-H]-,428167,428169,1200.83409,9,20.0,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,1
+neg,val,31,NEG-C000171,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)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,409703,409705,701.22984,9,30.0,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)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,5
+neg,val,32,NEG-C000181,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,[M-H]-,521253,521255,315.19388,12,60.0,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,4
+neg,val,33,NEG-C000185,C=C(C(=O)O)C(CCCCCCO)C(=O)O,[M-H]-,18629,18631,229.10815,25,30.0,C=C(C(=O)O)C(CCCCCCO)C(=O)O,4
+neg,val,34,NEG-C000203,C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,[M-H]-,423610,423612,953.47515,4,20.0,C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,1
+neg,val,35,NEG-C000205,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,[M-H]-,498222,498224,485.32725,12,20.0,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,5
+neg,val,36,NEG-C000208,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,[M-H]-,38912,38914,255.07099,86,20.0,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,7
+neg,val,37,NEG-C000209,C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C1=O)C2=O,[M-H]-,418224,418226,601.35346,11,45.0,C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3cc(O)c(O)cc3)C1=O)C2=O,2
+neg,val,38,NEG-C000210,C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O,[M-H]-,407192,407194,483.3116,5,60.0,C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O,5
+neg,val,39,NEG-C000219,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O,[M-H]-,387643,387645,453.19188,95,20.0,C=C(C)[C@H](CC=C(C)C)Cc1c2O[C@H](c3c(O)cc(O)cc3)[C@@H](O)C(=O)c2c(OC)cc1O,7
+neg,val,40,NEG-C000221,C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,[M-H]-,407322,407324,453.33742,5,20.0,C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,3
+neg,val,41,NEG-C000227,C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,[M-H]-,18655,18657,277.09289,18,20.0,C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,4
+neg,val,42,NEG-C000229,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C,[M-H]-,409898,409900,497.32725,7,20.0,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C,4
+neg,val,43,NEG-C000236,C=C(Oc1cc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)O,[M-H]-,405511,405513,655.14169,57,60.0,C=C(Oc1c(O)ccc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(OC)cc(O)cc2C)c1)C(=O)O,7
+neg,val,44,NEG-C000244,C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12,[M-H]-,101626,101628,261.11323,3,20.0,C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12,1
+neg,val,45,NEG-C000248,C=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12,[M-H]-,294032,294034,359.15001,13,60.0,C=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12,4
+neg,val,46,NEG-C000257,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12,[M-H]-,379224,379226,519.1508,36,30.0,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12,4
+neg,val,47,NEG-C000270,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C,[M-H]-,389644,389646,477.24939,48,45.0,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C,4
+neg,val,48,NEG-C000277,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,[M-H]-,485237,485239,321.24352,5,60.0,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,3
+neg,val,49,NEG-C000283,C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O,[M-H]-,259453,259455,405.13034,17,15.0,C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O,7
+neg,val,50,NEG-C000287,C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,[M-H]-,400243,400245,531.22357,8,30.0,C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,7
+neg,val,51,NEG-C000288,C=C1CC[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]-,301428,301430,333.20713,12,20.0,C=C1CC[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,1
+neg,val,52,NEG-C000293,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,[M-H]-,418503,418505,803.37069,3,20.0,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,0
+neg,val,53,NEG-C000299,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,[M-H]-,299721,299723,331.19148,3,20.0,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,5
+neg,val,54,NEG-C000304,C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O,[M-H]-,410641,410643,527.25515,11,20.0,C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O,4
+neg,val,55,NEG-C000318,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,[M-H]-,392816,392818,470.21976,4,45.0,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,3
+neg,val,56,NEG-C000320,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,[M-H]-,406118,406120,522.2623,26,60.0,C=CC(=O)N1CCC[C@@H](n2nc(-c3cc(C(=O)Nc4cc(C)c(C(C)C)cc4)ccc3)c3c(N)ncnc32)C1,5
+neg,val,57,NEG-C000322,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,[M-H]-,95038,95040,447.99304,13,20.0,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,7
+neg,val,58,NEG-C000330,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,[M-H]-,366090,366092,484.15572,42,20.0,C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1,9
+neg,val,59,NEG-C000336,C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,[M-H]-,361720,361722,447.10296,4,15.0,C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1,4
+neg,val,60,NEG-C000338,C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1,[M-H]-,402209,402211,529.2169,3,20.0,C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4c(F)c(F)c(N5CCN(CCO)CC5)cc4)nc23)c1,4
+neg,val,61,NEG-C000349,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,[M-H]-,366268,366270,463.16548,65,20.0,C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1,4
+neg,val,62,NEG-C000354,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,[M-H]-,552118,552120,439.21395,21,30.0,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,4
+neg,val,63,NEG-C000356,C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2,[M-H]-,254543,254545,311.12888,83,45.0,C=CC(C)(C)c1c2oc(=O)ccc2c(O)c2c1OC(C)(C)C=C2,7
+neg,val,64,NEG-C000358,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O,[M-H]-,487123,487125,337.14453,101,20.0,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,7
+neg,val,65,NEG-C000366,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,[M-H]-,557332,557334,1357.67979,5,60.0,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,5
+neg,val,66,NEG-C000373,C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1,[M-H]-,299739,299741,331.19148,5,20.0,C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1,4
+neg,val,67,NEG-C000383,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O,[M-H]-,149920,149922,389.10894,41,60.0,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O,7
+neg,val,68,NEG-C000387,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)O,[M-H]-,193870,193872,403.12459,31,60.0,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)O,4
+neg,val,69,NEG-C000395,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,[M-H]-,458322,458324,350.06386,14,20.0,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,7
+neg,val,70,NEG-C000410,C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC,[M-H]-,146504,146506,314.16225,56,60.0,C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2,7
+neg,val,71,NEG-C000412,C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1,[M-H]-,135491,135493,329.10777,40,20.0,C=CCNC(=O)CNC(=O)c1cc(-n2ccnc2SC)ccc1,4
+neg,val,72,NEG-C000417,C=CCNc1ncnc2ccc(Br)cc12,[M-H]-,10033,10035,261.99853,3,20.0,C=CCNc1c2cc(Br)ccc2ncn1,1
+neg,val,73,NEG-C000421,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,[M-H]-,556486,556488,802.4747,11,60.0,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,7
+neg,val,74,NEG-C000432,C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O,[M-H]-,289245,289247,320.17684,9,15.0,C=CCc1c(O)c(CNc2nc3ccccc3n2CCC)ccc1,4
+neg,val,75,NEG-C000433,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,[M-H]-,58233,58235,315.05574,139,20.0,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,4
+neg,val,76,NEG-C000441,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)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,380390,380392,537.16136,11,60.0,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)O)[C@H]1CCOC(=O)/C=C/c1cc(O)c(O)cc1,7
+neg,val,77,NEG-C000444,C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,18812,18814,388.03776,36,60.0,C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7
+neg,val,78,NEG-C000473,CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)cc(C)c(C=O)c1O,[M-H]-,359502,359504,369.20713,11,20.0,CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)cc(C)c(C=O)c1O,6
+neg,val,79,NEG-C000492,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,[M-H]-,504861,504863,255.03869,13,20.0,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,7
+neg,val,80,NEG-C000499,CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc2c(c1)OCO2,[M-H]-,292847,292849,387.15616,19,20.0,CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cc2c(cc1)OCO2,6
+neg,val,81,NEG-C000500,CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1,[M-H]-,229896,229898,316.15543,56,20.0,CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1,7
+neg,val,82,NEG-C000527,CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,[M-H]-,321945,321947,397.17037,16,20.0,CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,4
+neg,val,83,NEG-C000548,CC(=O)N1CCC(C(=O)Nc2cnn(CC3CCOCC3)c2)CC1,[M-H]-,195971,195973,333.19322,4,20.0,CC(=O)N1CCC(C(=O)Nc2cn(CC3CCOCC3)nc2)CC1,9
+neg,val,84,NEG-C000555,CC(=O)N1CCC(C)(C(=O)O)C1,[M-H]-,501624,501626,170.08227,16,20.0,CC(=O)N1CCC(C)(C(=O)O)C1,7
+neg,val,85,NEG-C000570,CC(=O)N1CCCC(O)(C(=O)O)C1,[M-H]-,436021,436023,186.07718,65,20.0,CC(=O)N1CCCC(O)(C(=O)O)C1,7
+neg,val,86,NEG-C000574,CC(=O)N1CCCCC1CC(=O)O,[M-H]-,442881,442883,184.09792,10,30.0,CC(=O)N1CCCCC1CC(=O)O,4
+neg,val,87,NEG-C000576,CC(=O)N1CCCN(C(=O)Nc2ccncc2C)CC1,[M-H]-,75698,75700,275.15135,16,20.0,CC(=O)N1CCCN(C(=O)Nc2c(C)cncc2)CC1,4
+neg,val,88,NEG-C000589,CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2,[M-H]-,190010,190012,316.16667,9,20.0,CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2,4
+neg,val,89,NEG-C000590,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1,[M-H]-,548882,548884,451.15424,3,20.0,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,0
+neg,val,90,NEG-C000594,CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21,[M-H]-,306973,306975,344.14045,7,15.0,CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21,7
+neg,val,91,NEG-C000598,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,[M-H]-,523988,523990,328.11252,27,20.0,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,5
+neg,val,92,NEG-C000600,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,[M-H]-,483251,483253,337.15577,28,20.0,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,4
+neg,val,93,NEG-C000611,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O,[M-H]-,431612,431614,172.06153,38,20.0,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O,4
+neg,val,94,NEG-C000638,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)N1CCC(CO)C1,[M-H]-,223914,223916,346.15724,17,20.0,CC(=O)NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)N1CCC(CO)C1,7
+neg,val,95,NEG-C000639,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1cc(CC(C)(C)C)[nH]n1,[M-H]-,321463,321465,398.19978,19,30.0,CC(=O)NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)Nc1n[nH]c(CC(C)(C)C)c1,7
+neg,val,96,NEG-C000654,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1,[M-H]-,12559,12561,315.99867,6,60.0,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1,12
+neg,val,97,NEG-C000665,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1,[M-H]-,510062,510064,271.12005,27,60.0,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,3
+neg,val,98,NEG-C000667,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,[M-H]-,102482,102484,341.09768,6,15.0,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,4
+neg,val,99,NEG-C000669,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12,[M-H]-,492393,492395,473.19183,42,20.0,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,4
+neg,val,100,NEG-C000671,CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C,[M-H]-,138059,138061,316.11252,20,30.0,CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C,4
+neg,val,101,NEG-C000678,CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[M-H]-,17656,17658,267.10988,9,60.0,CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,4
+neg,val,102,NEG-C000682,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,[M-H]-,79558,79560,314.15439,13,20.0,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,4
+neg,val,103,NEG-C000689,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,[M-H]-,219248,219250,371.11834,14,60.0,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,5
+neg,val,104,NEG-C000696,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,[M-H]-,121301,121303,361.04998,6,15.0,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,12
+neg,val,105,NEG-C000704,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,[M-H]-,372132,372134,485.25179,18,20.0,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2,4
+neg,val,106,NEG-C000710,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O,[M-H]-,411440,411442,712.30601,7,20.0,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O,7
+neg,val,107,NEG-C000712,CC(=O)N[C@@H](CSC(C)=O)C(=O)O,[M-H]-,431697,431699,204.0336,27,20.0,CC(=O)N[C@@H](CSC(C)=O)C(=O)O,4
+neg,val,108,NEG-C000719,CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[M-H]-,435389,435391,196.07277,34,30.0,CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,7
+neg,val,109,NEG-C000721,CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1,[M-H]-,342817,342819,428.18588,5,30.0,CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1,7
+neg,val,110,NEG-C000729,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O,[M-H]-,109760,109762,310.12961,34,20.0,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O,4
+neg,val,111,NEG-C000730,CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,[M-H]-,419259,419261,843.42446,6,60.0,CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,3
+neg,val,112,NEG-C000732,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,[M-H]-,418531,418533,674.42736,29,20.0,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,3
+neg,val,113,NEG-C000743,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,[M-H]-,22591,22593,626.77802,11,20.0,CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I,4
+neg,val,114,NEG-C000746,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,[M-H]-,180794,180796,311.15135,6,20.0,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,4
+neg,val,115,NEG-C000767,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C,[M-H]-,514741,514743,341.11767,125,20.0,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,7
+neg,val,116,NEG-C000768,CC(=O)Nc1ccc(-c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)cc1,[M-H]-,350974,350976,405.12784,32,20.0,CC(=O)Nc1ccc(-c2c(N3CCOCC3)sc(C(=O)c3ccccc3)c2)cc1,4
+neg,val,117,NEG-C000775,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,[M-H]-,380648,380650,420.22927,5,20.0,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,4
+neg,val,118,NEG-C000784,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,[M-H]-,473782,473784,308.14045,10,45.0,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,5
+neg,val,119,NEG-C000796,CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1,[M-H]-,29636,29638,299.07072,8,20.0,CC(=O)Nc1cc(S(=O)(=O)N(C)CC(=O)O)c(C)cc1,7
+neg,val,120,NEG-C000797,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,[M-H]-,482320,482322,373.11246,3,60.0,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,7
+neg,val,121,NEG-C000816,CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)cc1,[M-H]-,357945,357947,423.20378,15,45.0,CC(=O)Nc1ccc(NC(=O)Cn2c3c(CCC3)c(=O)n(C3CCCCC3)c2=O)cc1,7
+neg,val,122,NEG-C000818,CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1,[M-H]-,128171,128173,311.11496,38,20.0,CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1,4
+neg,val,123,NEG-C000819,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1,[M-H]-,466863,466865,307.12005,17,60.0,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,4
+neg,val,124,NEG-C000822,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,[M-H]-,87717,87719,302.07689,76,20.0,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,7
+neg,val,125,NEG-C000824,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,[M-H]-,259624,259626,321.17208,81,20.0,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,15
+neg,val,126,NEG-C000830,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1,[M-H]-,127586,127588,299.10373,43,45.0,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1,4
+neg,val,127,NEG-C000832,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,[M-H]-,532106,532108,443.14284,13,20.0,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,3
+neg,val,128,NEG-C000833,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1,[M-H]-,222557,222559,414.13538,11,45.0,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1,4
+neg,val,129,NEG-C000840,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,[M-H]-,108854,108856,338.118,7,30.0,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,7
+neg,val,130,NEG-C000844,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,[M-H]-,305503,305505,393.09145,81,60.0,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,5
+neg,val,131,NEG-C000847,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,[M-H]-,167973,167975,342.09179,66,20.0,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,7
+neg,val,132,NEG-C000856,CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)oc(=O)n4C(C)C)no2)c1C,[M-H]-,309173,309175,391.14118,10,60.0,CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)oc(=O)n4C(C)C)no2)c1C,4
+neg,val,133,NEG-C000863,CC(=O)Nc1cccc(C(C)NCc2cnc3n2CCC3)c1,[M-H]-,187388,187390,297.17208,5,20.0,CC(=O)Nc1cccc(C(C)NCc2cnc3CCCn23)c1,4
+neg,val,134,NEG-C000878,CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1,[M-H]-,207187,207189,338.09687,56,20.0,CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1,4
+neg,val,135,NEG-C000882,CC(=O)Nc1cccc2c1ccn2CC(=O)O,[M-H]-,24310,24312,231.07752,33,15.0,CC(=O)Nc1c2ccn(CC(=O)O)c2ccc1,7
+neg,val,136,NEG-C000894,CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1,[M-H]-,100302,100304,317.10777,8,30.0,CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1,4
+neg,val,137,NEG-C000898,CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1,[M-H]-,351341,351343,465.10606,80,20.0,CC(=O)Nc1nc(-c2cc(NS(=O)(=O)c3c4cccc(N(C)C)c4ccc3)ccc2)cs1,4
+neg,val,138,NEG-C000923,CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,[M-H]-,71309,71311,358.08784,7,15.0,CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,4
+neg,val,139,NEG-C000929,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1,[M-H]-,327292,327294,365.23335,13,20.0,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1,4
+neg,val,140,NEG-C000930,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1C(=O)O,[M-H]-,346938,346940,409.22318,115,20.0,CC(=O)OC(CCCCCCCCCC(C)O)Cc1c(C(=O)O)c(O)cc(O)c1,4
+neg,val,141,NEG-C000940,CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12,[M-H]-,346387,346389,407.20753,24,45.0,CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12,4
+neg,val,142,NEG-C000947,CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C,[M-H]-,370831,370833,429.19188,85,20.0,CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C,7
+neg,val,143,NEG-C000958,CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21,[M-H]-,411267,411269,649.25018,82,20.0,CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21,4
+neg,val,144,NEG-C000972,CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,359453,359455,513.16136,12,20.0,CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,2
+neg,val,145,NEG-C000974,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,[M-H]-,555056,555058,718.23526,11,30.0,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,4
+neg,val,146,NEG-C000988,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)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)[C@@H]1O,[M-H]-,402926,402928,619.16684,5,60.0,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)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)[C@@H]1O,4
+neg,val,147,NEG-C000993,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,[M-H]-,426110,426112,1143.52289,11,45.0,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,3
+neg,val,148,NEG-C001016,CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12,[M-H]-,6616,6618,285.92759,8,60.0,CC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2,4
+neg,val,149,NEG-C001017,CC(=O)Oc1cc(O)c(I)c2oc(C)cc(=O)c12,[M-H]-,35284,35286,358.9422,58,20.0,CC(=O)Oc1c2c(=O)cc(C)oc2c(I)c(O)c1,7
+neg,val,150,NEG-C001019,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O,[M-H]-,539959,539961,415.14455,11,15.0,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,7
+neg,val,151,NEG-C001020,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,[M-H]-,230000,230002,332.15035,5,20.0,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,7
+neg,val,152,NEG-C001033,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,[M-H]-,386105,386107,496.16131,14,60.0,CC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1,4
+neg,val,153,NEG-C001036,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O,[M-H]-,421569,421571,831.35838,29,20.0,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n(C2CCCC2)c1=O,4
+neg,val,154,NEG-C001041,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,[M-H]-,40432,40434,258.08841,11,60.0,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,7
+neg,val,155,NEG-C001042,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,[M-H]-,93906,93908,335.07072,88,20.0,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,7
+neg,val,156,NEG-C001049,CC(=O)c1c(O)cc(O)cc1O,[M-H]-,438613,438615,167.03498,11,20.0,CC(=O)c1c(O)cc(O)cc1O,12
+neg,val,157,NEG-C001051,CC(=O)c1c(O)cc2c(c1C)C(=O)CC(O)C2,[M-H]-,42657,42659,233.08193,118,20.0,CC(=O)c1c(O)cc2CC(O)CC(=O)c2c1C,7
+neg,val,158,NEG-C001055,CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1,[M-H]-,243049,243051,395.10287,15,30.0,CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1,7
+neg,val,159,NEG-C001068,CC(=O)c1ccc(NC(=O)C2Cc3ccc(Cl)cc3C(=O)O2)cc1,[M-H]-,199923,199925,342.05386,6,15.0,CC(=O)c1ccc(NC(=O)C2Cc3ccc(Cl)cc3C(=O)O2)cc1,7
+neg,val,160,NEG-C001075,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1,[M-H]-,456185,456187,340.04606,28,30.0,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,7
+neg,val,161,NEG-C001084,CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1,[M-H]-,106752,106754,335.11834,6,20.0,CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1,8
+neg,val,162,NEG-C001092,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,[M-H]-,468888,468890,300.12413,13,20.0,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,7
+neg,val,163,NEG-C001101,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,[M-H]-,159948,159950,305.1044,21,45.0,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,7
+neg,val,164,NEG-C001102,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,[M-H]-,253025,253027,339.13503,107,20.0,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,6
+neg,val,165,NEG-C001115,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,[M-H]-,265762,265764,387.16739,21,20.0,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,4
+neg,val,166,NEG-C001128,CC(C(=O)N1CCC(C(=O)O)CC1)n1cnc2ccccc21,[M-H]-,138283,138285,300.13537,18,30.0,CC(C(=O)N1CCC(C(=O)O)CC1)n1cnc2ccccc21,6
+neg,val,167,NEG-C001131,CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O,[M-H]-,105014,105016,324.09112,26,60.0,CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O,7
+neg,val,168,NEG-C001133,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,[M-H]-,513670,513672,341.12308,46,20.0,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,4
+neg,val,169,NEG-C001150,CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1,[M-H]-,146014,146016,334.14085,101,20.0,CC(C(=O)Nc1cc2c(cc1)OCO2)N1CCCC(O)(C(N)=O)C1,4
+neg,val,170,NEG-C001159,CC(C(=O)Nc1cnc2c(c1)COCC2)c1cccc(F)c1,[M-H]-,166760,166762,299.12013,9,20.0,CC(C(=O)Nc1cc2c(CCOC2)nc1)c1cc(F)ccc1,7
+neg,val,171,NEG-C001167,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2,[M-H]-,450365,450367,284.05982,10,20.0,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,7
+neg,val,172,NEG-C001172,CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1,[M-H]-,28893,28895,268.08583,7,20.0,CC(C(=O)O)N1CCN(c2ncc(Cl)cc2)CC1,4
+neg,val,173,NEG-C001177,CC(C(=O)O)n1cc(Cl)c(C2CC2)n1,[M-H]-,439906,439908,213.04363,15,20.0,CC(C(=O)O)n1cc(Cl)c(C2CC2)n1,4
+neg,val,174,NEG-C001187,CC(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1,[M-H]-,88713,88715,257.08193,12,20.0,CC(C(=O)c1c(O)cc(O)cc1)c1ccc(O)cc1,4
+neg,val,175,NEG-C001191,CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1,[M-H]-,293537,293539,363.19388,5,60.0,CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1,7
+neg,val,176,NEG-C001199,CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2CCOC2)CC1,[M-H]-,53504,53506,320.11733,16,60.0,CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2CCOC2)CC1,7
+neg,val,177,NEG-C001202,CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,[M-H]-,43654,43656,308.07105,12,15.0,CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,7
+neg,val,178,NEG-C001216,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1,[M-H]-,190346,190348,348.13874,14,20.0,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1,4
+neg,val,179,NEG-C001217,CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,[M-H]-,15598,15600,308.06861,24,60.0,CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,12
+neg,val,180,NEG-C001219,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,[M-H]-,114737,114739,297.18198,5,20.0,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,7
+neg,val,181,NEG-C001224,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1,[M-H]-,502814,502816,318.97575,20,20.0,CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1,4
+neg,val,182,NEG-C001231,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,[M-H]-,236070,236072,332.19797,19,20.0,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,3
+neg,val,183,NEG-C001235,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,[M-H]-,447064,447066,241.06524,34,20.0,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,4
+neg,val,184,NEG-C001240,CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N,[M-H]-,62899,62901,326.05356,9,60.0,CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N,7
+neg,val,185,NEG-C001242,CC(C)(C)C(NC(=O)c1ccc(F)c(C(F)F)c1)c1noc(=O)[nH]1,[M-H]-,92619,92621,342.1071,5,30.0,CC(C)(C)C(NC(=O)c1cc(C(F)F)c(F)cc1)c1noc(=O)[nH]1,7
+neg,val,186,NEG-C001255,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,[M-H]-,147129,147131,274.14487,12,30.0,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,7
+neg,val,187,NEG-C001269,CC(C)(C)CCC1(O)CC(C(=O)O)C1,[M-H]-,19164,19166,199.13397,16,20.0,CC(C)(C)CCC1(O)CC(C(=O)O)C1,5
+neg,val,188,NEG-C001278,CC(C)(C)Cc1ncc(C(=O)O)s1,[M-H]-,442055,442057,198.05942,14,30.0,CC(C)(C)Cc1ncc(C(=O)O)s1,4
+neg,val,189,NEG-C001301,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,[M-H]-,29300,29302,235.10882,7,20.0,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,7
+neg,val,190,NEG-C001305,CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,[M-H]-,28256,28258,220.09792,13,20.0,CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,7
+neg,val,191,NEG-C001333,CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O,[M-H]-,52628,52630,254.13978,6,20.0,CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O,4
+neg,val,192,NEG-C001336,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,[M-H]-,450641,450643,280.1166,19,30.0,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,7
+neg,val,193,NEG-C001343,CC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1,[M-H]-,234289,234291,318.17108,38,20.0,CC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1,7
+neg,val,194,NEG-C001363,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,[M-H]-,113663,113665,311.16125,59,20.0,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,4
+neg,val,195,NEG-C001364,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1,[M-H]-,227527,227529,312.17175,7,30.0,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1,7
+neg,val,196,NEG-C001365,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,[M-H]-,450595,450597,314.05096,21,60.0,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,7
+neg,val,197,NEG-C001374,CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O,[M-H]-,104878,104880,276.12413,19,20.0,CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O,7
+neg,val,198,NEG-C001375,CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1C(=O)O,[M-H]-,104859,104861,276.12413,18,15.0,CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1C(=O)O,4
+neg,val,199,NEG-C001378,CC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc21,[M-H]-,28500,28502,268.0649,29,20.0,CC(C)(C)OC(=O)N1CCc2c1cc(C(=O)O)s2,9
+neg,val,200,NEG-C001379,CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1,[M-H]-,28774,28776,344.02514,35,20.0,CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1,4
+neg,val,201,NEG-C001391,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,[M-H]-,231306,231308,331.16633,6,30.0,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,4
+neg,val,202,NEG-C001398,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O,[M-H]-,104900,104902,276.12413,12,20.0,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O,7
+neg,val,203,NEG-C001404,CC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C(=O)O,[M-H]-,52647,52649,270.1347,5,20.0,CC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C(=O)O,5
+neg,val,204,NEG-C001409,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)cc1,[M-H]-,44813,44815,328.01899,24,20.0,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)cc1,4
+neg,val,205,NEG-C001411,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(O)cc1,[M-H]-,48187,48189,266.1034,15,60.0,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(O)cc1,4
+neg,val,206,NEG-C001428,CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1,[M-H]-,17510,17512,271.0758,29,20.0,CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1,4
+neg,val,207,NEG-C001430,CC(C)(C)OC(=O)NC[C@@H]1[C@H](C(=O)O)C1(F)F,[M-H]-,4846,4848,250.08964,32,20.0,CC(C)(C)OC(=O)NC[C@@H]1[C@H](C(=O)O)C1(F)F,7
+neg,val,208,NEG-C001435,CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,[M-H]-,147615,147617,322.12961,20,20.0,CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,4
+neg,val,209,NEG-C001444,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O,[M-H]-,321087,321089,370.166,19,20.0,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O,4
+neg,val,210,NEG-C001454,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1Br,[M-H]-,44818,44820,328.01899,5,20.0,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1Br,4
+neg,val,211,NEG-C001455,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C,[M-H]-,53495,53497,288.14526,21,20.0,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C,7
+neg,val,212,NEG-C001462,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,[M-H]-,515378,515380,284.18673,16,20.0,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,7
+neg,val,213,NEG-C001467,CC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2,[M-H]-,50768,50770,252.12413,15,20.0,CC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2,7
+neg,val,214,NEG-C001472,CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1,[M-H]-,221195,221197,326.15102,4,30.0,CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1,3
+neg,val,215,NEG-C001486,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1,[M-H]-,538032,538034,397.114,24,45.0,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,7
+neg,val,216,NEG-C001487,CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,[M-H]-,106103,106105,355.07917,23,20.0,CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,4
+neg,val,217,NEG-C001492,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@]213,[M-H]-,101737,101739,325.09289,34,20.0,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@]213,4
+neg,val,218,NEG-C001494,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,[M-H]-,253884,253886,335.15135,11,20.0,CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1,3
+neg,val,219,NEG-C001497,CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,[M-H]-,380627,380629,420.22927,51,20.0,CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,4
+neg,val,220,NEG-C001509,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1,[M-H]-,352641,352643,400.1779,10,60.0,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c4ccnc(N)c4ccc3)cc2)no1,4
+neg,val,221,NEG-C001518,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,[M-H]-,171296,171298,249.13972,11,60.0,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,4
+neg,val,222,NEG-C001527,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,[M-H]-,264151,264153,327.17142,9,30.0,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,4
+neg,val,223,NEG-C001540,CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,[M-H]-,395094,395096,458.25615,31,20.0,CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cnccc2)cc1,7
+neg,val,224,NEG-C001546,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,[M-H]-,526689,526691,305.18707,9,20.0,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,4
+neg,val,225,NEG-C001550,CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,[M-H]-,313034,313036,333.16085,15,45.0,CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,4
+neg,val,226,NEG-C001553,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,[M-H]-,519943,519945,318.12817,5,60.0,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,12
+neg,val,227,NEG-C001557,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,[M-H]-,399593,399595,490.21699,13,20.0,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,3
+neg,val,228,NEG-C001570,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1,[M-H]-,233358,233360,426.09853,70,20.0,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1,4
+neg,val,229,NEG-C001571,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1,[M-H]-,253302,253304,435.05124,6,20.0,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1,4
+neg,val,230,NEG-C001579,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,[M-H]-,559115,559117,218.06342,76,20.0,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,4
+neg,val,231,NEG-C001581,CC(C)(C)c1ncc(C(=O)O)o1,[M-H]-,435503,435505,168.06662,13,20.0,CC(C)(C)c1ncc(C(=O)O)o1,7
+neg,val,232,NEG-C001583,CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1,[M-H]-,237436,237438,330.22994,15,60.0,CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1,3
+neg,val,233,NEG-C001584,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,[M-H]-,51349,51351,263.15135,11,20.0,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,7
+neg,val,234,NEG-C001603,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,[M-H]-,543749,543751,447.15301,14,20.0,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,5
+neg,val,235,NEG-C001607,CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1,[M-H]-,32232,32234,280.14151,12,20.0,CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1,7
+neg,val,236,NEG-C001608,CC(C)(C)n1nnc(C(=O)O)n1,[M-H]-,428539,428541,169.0731,5,20.0,CC(C)(C)n1nnc(C(=O)O)n1,1
+neg,val,237,NEG-C001611,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,[M-H]-,483838,483840,339.17142,47,60.0,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,7
+neg,val,238,NEG-C001622,CC(C)(CNc1ccnc2c([N+](=O)[O-])cccc12)C(N)=O,[M-H]-,67170,67172,287.11496,17,20.0,CC(C)(CNc1c2cccc([N+](=O)[O-])c2ncc1)C(N)=O,4
+neg,val,239,NEG-C001624,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1,[M-H]-,151990,151992,292.15543,22,20.0,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1,12
+neg,val,240,NEG-C001635,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,[M-H]-,449808,449810,217.09825,7,20.0,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,7
+neg,val,241,NEG-C001636,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,[M-H]-,495031,495033,524.16365,29,20.0,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,4
+neg,val,242,NEG-C001640,CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O,[M-H]-,44654,44656,280.0649,14,20.0,CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O,7
+neg,val,243,NEG-C001658,CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1,[M-H]-,291779,291781,377.16822,5,60.0,CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1,3
+neg,val,244,NEG-C001659,CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,[M-H]-,339047,339049,417.19077,6,60.0,CC(C)(O)C1CCC(Nc2nn3c(-c4cc(C(F)(F)F)ccc4)cnc3cc2)CC1,3
+neg,val,245,NEG-C001664,CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,[M-H]-,407638,407640,519.33273,3,30.0,CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,3
+neg,val,246,NEG-C001665,CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O,[M-H]-,111882,111884,281.13945,65,20.0,CC(C)(O)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1,4
+neg,val,247,NEG-C001689,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,[M-H]-,41181,41183,287.02472,6,20.0,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,7
+neg,val,248,NEG-C001690,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,[M-H]-,350553,350555,426.11137,6,60.0,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,7
+neg,val,249,NEG-C001697,CC(C)(Oc1ccc(F)cc1)C(=O)O,[M-H]-,1421,1423,197.06195,17,60.0,CC(C)(Oc1ccc(F)cc1)C(=O)O,7
+neg,val,250,NEG-C001698,CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)c(Cl)c3)cc2Cl)cc1)C(=O)O,[M-H]-,414884,414886,707.16809,20,30.0,CC(C)(Oc1ccc(NC(=O)Nc2c(Cl)cc(Cc3cc(Cl)c(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O,7
+neg,val,251,NEG-C001711,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,[M-H]-,491184,491186,357.18937,4,30.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,4
+neg,val,252,NEG-C001716,CC(C)=CCC/C(C)=C/COCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,[M-H]-,271365,271367,379.18746,4,60.0,CC(C)=CCC/C(C)=C/COCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,4
+neg,val,253,NEG-C001728,CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C(=O)c2c(O)cc(C(=O)O)cc2C=O)c1O,[M-H]-,377935,377937,437.16058,14,30.0,CC(C)=CCC/C(C)=C/Cc1c(O)c(C(=O)c2c(C=O)cc(C(=O)O)cc2O)c(O)cc1,7
+neg,val,254,NEG-C001739,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,[M-H]-,121936,121938,269.08193,3,20.0,CC(C)=CCOc1c2ccc(=O)oc2cc2c1cco2,0
+neg,val,255,NEG-C001742,CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12,[M-H]-,419456,419458,707.2134,135,20.0,CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12,7
+neg,val,256,NEG-C001743,CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O,[M-H]-,376413,376415,419.15001,16,20.0,CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O,7
+neg,val,257,NEG-C001747,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2,[M-H]-,550560,550562,423.18131,84,60.0,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,7
+neg,val,258,NEG-C001752,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,[M-H]-,377792,377794,405.17075,79,20.0,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,5
+neg,val,259,NEG-C001754,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,[M-H]-,247772,247774,309.11323,32,20.0,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,4
+neg,val,260,NEG-C001773,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,[M-H]-,551441,551443,517.17154,150,20.0,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,4
+neg,val,261,NEG-C001774,CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2,[M-H]-,376370,376372,419.15001,150,20.0,CC(C)=CCc1c2occ(-c3cc(O)c(O)cc3)c(=O)c2c(O)c2c1OC(C)(C)C=C2,4
+neg,val,262,NEG-C001778,CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O,[M-H]-,377917,377919,421.16566,68,60.0,CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O,4
+neg,val,263,NEG-C001779,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,[M-H]-,377781,377783,389.17583,7,20.0,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,5
+neg,val,264,NEG-C001797,CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1,[M-H]-,143411,143413,331.12342,12,60.0,CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1,4
+neg,val,265,NEG-C001798,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,[M-H]-,114172,114174,267.16018,19,20.0,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,7
+neg,val,266,NEG-C001804,CC(C)C(=O)N1CCCCC1C(=O)O,[M-H]-,5697,5699,198.11357,16,20.0,CC(C)C(=O)N1CCCCC1C(=O)O,4
+neg,val,267,NEG-C001807,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,[M-H]-,536423,536425,344.19797,7,20.0,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,7
+neg,val,268,NEG-C001812,CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1,[M-H]-,233059,233061,346.15947,10,60.0,CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1,4
+neg,val,269,NEG-C001816,CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1,[M-H]-,268504,268506,345.18198,57,20.0,CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1,7
+neg,val,270,NEG-C001823,CC(C)C(=O)Nc1cc(C(=O)O)ccn1,[M-H]-,446826,446828,207.07752,9,20.0,CC(C)C(=O)Nc1nccc(C(=O)O)c1,4
+neg,val,271,NEG-C001826,CC(C)C(=O)Nc1ccc(C(=O)O)cc1,[M-H]-,14881,14883,206.08227,33,20.0,CC(C)C(=O)Nc1ccc(C(=O)O)cc1,4
+neg,val,272,NEG-C001830,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,[M-H]-,447772,447774,275.0649,45,60.0,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,15
+neg,val,273,NEG-C001832,CC(C)C(=O)Nc1cccc(F)c1C(=O)O,[M-H]-,12867,12869,224.07285,12,20.0,CC(C)C(=O)Nc1c(C(=O)O)c(F)ccc1,7
+neg,val,274,NEG-C001833,CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1,[M-H]-,334001,334003,345.16085,7,20.0,CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1,7
+neg,val,275,NEG-C001858,CC(C)C(C(=O)O)N1CCCS1(=O)=O,[M-H]-,436324,436326,220.0649,28,30.0,CC(C)C(C(=O)O)N1CCCS1(=O)=O,7
+neg,val,276,NEG-C001881,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O,[M-H]-,368188,368190,468.17762,17,60.0,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(C(=O)O)cccc1O,7
+neg,val,277,NEG-C001884,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C,[M-H]-,265599,265601,371.17248,29,20.0,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C,7
+neg,val,278,NEG-C001887,CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O,[M-H]-,67166,67168,287.11496,24,20.0,CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O,7
+neg,val,279,NEG-C001909,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,[M-H]-,270853,270855,316.19182,7,20.0,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,15
+neg,val,280,NEG-C001912,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,[M-H]-,115185,115187,299.19763,8,20.0,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,4
+neg,val,281,NEG-C001915,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O,[M-H]-,416027,416029,715.32093,10,20.0,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O,3
+neg,val,282,NEG-C001921,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,[M-H]-,414797,414799,684.4553,15,60.0,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,5
+neg,val,283,NEG-C001924,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,[M-H]-,520030,520032,318.12817,6,20.0,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,4
+neg,val,284,NEG-C001929,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1,[M-H]-,530912,530914,389.11114,116,20.0,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,4
+neg,val,285,NEG-C001936,CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1,[M-H]-,263806,263808,344.17798,7,45.0,CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1,5
+neg,val,286,NEG-C001937,CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1,[M-H]-,264170,264172,327.17142,37,20.0,CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1,4
+neg,val,287,NEG-C001946,CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1,[M-H]-,155218,155220,326.20853,7,45.0,CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1,7
+neg,val,288,NEG-C001954,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,[M-H]-,476032,476034,311.18774,23,20.0,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,4
+neg,val,289,NEG-C001963,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,[M-H]-,507702,507704,268.07459,25,20.0,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,4
+neg,val,290,NEG-C001966,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,[M-H]-,507699,507701,268.07459,8,30.0,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,3
+neg,val,291,NEG-C001969,CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1,[M-H]-,52966,52968,265.167,19,60.0,CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1,4
+neg,val,292,NEG-C001976,CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1,[M-H]-,65742,65744,314.11219,6,20.0,CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1,4
+neg,val,293,NEG-C001981,CC(C)CC1CN(C)CCN1C(=O)CCc1cn[nH]n1,[M-H]-,79647,79649,278.19863,3,30.0,CC(C)CC1CN(C)CCN1C(=O)CCc1n[nH]nc1,4
+neg,val,294,NEG-C002008,CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C,[M-H]-,144217,144219,299.13359,11,30.0,CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C,7
+neg,val,295,NEG-C002014,CC(C)CN(CC(C)C)C(=O)c1cncc(O)c1,[M-H]-,77806,77808,249.16085,43,60.0,CC(C)CN(CC(C)C)C(=O)c1cc(O)cnc1,7
+neg,val,296,NEG-C002021,CC(C)CN1CC(C(=O)O)CC1=O,[M-H]-,442935,442937,184.09792,3,20.0,CC(C)CN1CC(C(=O)O)CC1=O,3
+neg,val,297,NEG-C002024,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,[M-H]-,197128,197130,319.21395,4,45.0,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,4
+neg,val,298,NEG-C002027,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O,[M-H]-,468371,468373,398.07469,138,20.0,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,5
+neg,val,299,NEG-C002028,CC(C)CN1N=C(C(=O)O)CCC1=O,[M-H]-,442515,442517,197.09317,15,20.0,CC(C)CN1N=C(C(=O)O)CCC1=O,4
+neg,val,300,NEG-C002040,CC(C)COC(=O)Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1,[M-H]-,37833,37835,410.99695,45,20.0,CC(C)COC(=O)Nc1nnc(Sc2c(Cl)cc(C(F)(F)F)cn2)s1,4
+neg,val,301,NEG-C002050,CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O,[M-H]-,341832,341834,461.15972,16,20.0,CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O,4
+neg,val,302,NEG-C002060,CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,[M-H]-,30474,30476,250.11972,6,45.0,CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,6
+neg,val,303,NEG-C002070,CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,[M-H]-,270972,270974,332.18673,4,20.0,CC(C)C[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O,7
+neg,val,304,NEG-C002078,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,[M-H]-,323838,323840,412.20493,3,20.0,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,5
+neg,val,305,NEG-C002093,CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N,[M-H]-,115075,115077,356.19394,45,30.0,CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N,6
+neg,val,306,NEG-C002119,CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1,[M-H]-,365750,365752,431.17248,7,60.0,CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1,4
+neg,val,307,NEG-C002125,CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCCC34CCN(C)CC4)cc(C(C)C)nc21,[M-H]-,372371,372373,440.26671,3,45.0,CC(C)Cn1c(=O)[nH]c(=O)c2c1nc(C(C)C)cc2C(=O)N1CCCC12CCN(C)CC2,1
+neg,val,308,NEG-C002147,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,[M-H]-,463649,463651,318.14593,12,30.0,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,7
+neg,val,309,NEG-C002159,CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21,[M-H]-,307198,307200,408.08459,12,45.0,CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21,7
+neg,val,310,NEG-C002164,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,[M-H]-,547217,547219,438.1493,85,20.0,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,5
+neg,val,311,NEG-C002169,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,[M-H]-,113407,113409,301.17331,8,60.0,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,7
+neg,val,312,NEG-C002172,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,[M-H]-,384291,384293,451.1888,21,60.0,CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1,15
+neg,val,313,NEG-C002181,CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3,[M-H]-,25567,25569,278.06049,19,30.0,CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3,7
+neg,val,314,NEG-C002187,CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1,[M-H]-,108418,108420,306.12817,12,20.0,CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1,3
+neg,val,315,NEG-C002191,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1,[M-H]-,514365,514367,352.1249,15,30.0,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,7
+neg,val,316,NEG-C002192,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,[M-H]-,464490,464492,339.1384,70,20.0,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,7
+neg,val,317,NEG-C002200,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[M-H]-,101909,101911,374.06799,58,20.0,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,9
+neg,val,318,NEG-C002205,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,[M-H]-,344126,344128,528.15527,62,20.0,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,15
+neg,val,319,NEG-C002213,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,[M-H]-,535548,535550,343.14857,6,20.0,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,7
+neg,val,320,NEG-C002218,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,[M-H]-,408184,408186,570.17585,114,20.0,CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1,25
+neg,val,321,NEG-C002231,CC(C)Oc1ccc(C(C)NC(=O)c2cn[nH]c2)cc1,[M-H]-,102603,102605,272.14045,23,20.0,CC(C)Oc1ccc(C(C)NC(=O)c2c[nH]nc2)cc1,4
+neg,val,322,NEG-C002234,CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1,[M-H]-,378043,378045,493.20051,12,45.0,CC(C)Oc1cc(-c2cnc(N)c(C(=O)Nc3c(N4CCC[C@@H](C(=O)O)C4)ccnc3)n2)c(F)cc1,5
+neg,val,323,NEG-C002237,CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,[M-H]-,317387,317389,335.1765,16,20.0,CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,4
+neg,val,324,NEG-C002241,CC(C)Oc1cncc(C(=O)O)c1,[M-H]-,440503,440505,180.06662,9,20.0,CC(C)Oc1cncc(C(=O)O)c1,4
+neg,val,325,NEG-C002260,CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1,[M-H]-,292905,292907,339.15366,14,45.0,CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1,8
+neg,val,326,NEG-C002265,CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O,[M-H]-,44152,44154,232.09792,10,20.0,CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O,7
+neg,val,327,NEG-C002266,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,[M-H]-,505608,505610,250.05434,20,20.0,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,4
+neg,val,328,NEG-C002267,CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1,[M-H]-,400931,400933,464.29187,22,20.0,CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1,5
+neg,val,329,NEG-C002271,CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)C(=O)O,[M-H]-,104954,104956,292.11905,13,20.0,CC(C)[C@@H](NC(=O)c1cc2c(cc1)OCCCO2)C(=O)O,7
+neg,val,330,NEG-C002273,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O,[M-H]-,114203,114205,267.16018,19,45.0,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O,4
+neg,val,331,NEG-C002275,CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,[M-H]-,206292,206294,398.11333,6,20.0,CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1,7
+neg,val,332,NEG-C002278,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,[M-H]-,465112,465114,305.1983,15,20.0,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,4
+neg,val,333,NEG-C002288,CC(C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,[M-H]-,234279,234281,318.17108,9,20.0,CC(C)[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O,2
+neg,val,334,NEG-C002300,CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O,[M-H]-,4185,4187,317.99173,29,20.0,CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O,4
+neg,val,335,NEG-C002307,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,[M-H]-,458873,458875,273.12447,19,20.0,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,3
+neg,val,336,NEG-C002332,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,[M-H]-,371043,371045,408.22927,4,20.0,CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O,4
+neg,val,337,NEG-C002333,CC(C)c1cc(C(=O)NC(CO)c2ccc(F)cc2)n(C)n1,[M-H]-,141864,141866,304.14668,9,30.0,CC(C)c1nn(C)c(C(=O)NC(CO)c2ccc(F)cc2)c1,7
+neg,val,338,NEG-C002349,CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1,[M-H]-,52883,52885,249.17209,5,20.0,CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1,4
+neg,val,339,NEG-C002351,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1,[M-H]-,535152,535154,352.1779,61,20.0,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,4
+neg,val,340,NEG-C002370,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,[M-H]-,171393,171395,281.12955,31,20.0,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,7
+neg,val,341,NEG-C002373,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,[M-H]-,368930,368932,435.18602,5,20.0,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,4
+neg,val,342,NEG-C002379,CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)CC1,[M-H]-,106202,106204,339.10202,19,20.0,CC(C)c1c(S(=O)(=O)N2CCNC(=O)CC2)cc(C(=O)O)cc1,7
+neg,val,343,NEG-C002409,CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1,[M-H]-,317840,317842,399.1384,54,20.0,CC(C)c1cc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)ccc1,7
+neg,val,344,NEG-C002412,CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,[M-H]-,412583,412585,572.21123,6,20.0,CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,7
+neg,val,345,NEG-C002422,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,[M-H]-,455023,455025,308.1252,111,20.0,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,4
+neg,val,346,NEG-C002423,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,[M-H]-,342959,342961,480.16101,26,30.0,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,15
+neg,val,347,NEG-C002428,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,[M-H]-,458648,458650,335.14374,26,60.0,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,7
+neg,val,348,NEG-C002432,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,[M-H]-,509030,509032,239.0826,14,20.0,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,4
+neg,val,349,NEG-C002441,CC(C)c1ncc(Cl)c(C(=O)NCC(=O)O)n1,[M-H]-,2321,2323,256.04944,37,20.0,CC(C)c1ncc(Cl)c(C(=O)NCC(=O)O)n1,4
+neg,val,350,NEG-C002453,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,[M-H]-,167282,167284,326.09687,23,20.0,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,4
+neg,val,351,NEG-C002471,CC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21,[M-H]-,13206,13208,219.07752,7,30.0,CC(C)n1c(=O)[nH]c2c1cc(C(=O)O)cc2,1
+neg,val,352,NEG-C002472,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,[M-H]-,102739,102741,272.14045,58,20.0,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,15
+neg,val,353,NEG-C002490,CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21,[M-H]-,246806,246808,317.14078,57,20.0,CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21,4
+neg,val,354,NEG-C002494,CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21,[M-H]-,330257,330259,472.15145,4,20.0,CC(C)n1nc(-c2ccc(NC(=O)Nc3c(F)ccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21,4
+neg,val,355,NEG-C002508,CC(C)n1ncnc1CNC(=O)c1cccc(C(=O)O)c1,[M-H]-,67202,67204,287.11496,14,20.0,CC(C)n1ncnc1CNC(=O)c1cc(C(=O)O)ccc1,7
+neg,val,356,NEG-C002515,CC(C1CC1)N(C1CC1)S(=O)(=O)c1occc1C(=O)O,[M-H]-,48192,48194,298.07547,12,60.0,CC(C1CC1)N(C1CC1)S(=O)(=O)c1c(C(=O)O)cco1,7
+neg,val,357,NEG-C002522,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O,[M-H]-,407109,407111,529.28069,47,60.0,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O,5
+neg,val,358,NEG-C002540,CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O,[M-H]-,115292,115294,271.19148,9,20.0,CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O,4
+neg,val,359,NEG-C002541,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,419925,419927,873.47007,9,60.0,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,val,360,NEG-C002552,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,[M-H]-,264099,264101,327.17142,31,30.0,CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1,20
+neg,val,361,NEG-C002553,CC(CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,[M-H]-,133605,133607,322.0674,13,20.0,CC(CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,3
+neg,val,362,NEG-C002563,CC(CNC(=O)c1ccc2c(c1)NC(=O)CCN2C)N1CCCCC1=O,[M-H]-,269239,269241,357.19322,8,60.0,CC(CNC(=O)c1cc2c(cc1)N(C)CCC(=O)N2)N1CCCCC1=O,4
+neg,val,363,NEG-C002566,CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O,[M-H]-,104779,104781,276.12413,5,20.0,CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O,7
+neg,val,364,NEG-C002568,CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1,[M-H]-,161880,161882,313.0994,54,20.0,CC(CNC(=O)c1c2oc(=O)[nH]c2ccc1)c1cc(F)ccc1,7
+neg,val,365,NEG-C002571,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,[M-H]-,14112,14114,299.0375,5,60.0,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,7
+neg,val,366,NEG-C002577,CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1,[M-H]-,67953,67955,328.06251,5,15.0,CC(Cc1c(Cl)cc(Cl)cc1)NC(=O)N1CCNC(=O)C1,4
+neg,val,367,NEG-C002583,CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O,[M-H]-,255203,255205,327.15143,5,20.0,CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O,3
+neg,val,368,NEG-C002592,CC(Cn1cc(Cl)cn1)C(=O)O,[M-H]-,434127,434129,187.02798,16,20.0,CC(Cn1cc(Cl)cn1)C(=O)O,4
+neg,val,369,NEG-C002602,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1,[M-H]-,550067,550069,469.07269,33,45.0,CC(F)(F)c1c(-c2c(Oc3ccc(/C=C/C(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1,4
+neg,val,370,NEG-C002609,CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,[M-H]-,126122,126124,338.11219,6,20.0,CC(N)CC(=O)Nc1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,4
+neg,val,371,NEG-C002618,CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cccnc2)cc1,[M-H]-,289379,289381,336.17175,12,45.0,CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cnccc2)cc1,4
+neg,val,372,NEG-C002630,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21,[M-H]-,379047,379049,479.17585,48,20.0,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21,7
+neg,val,373,NEG-C002631,CC(NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1,[M-H]-,281283,281285,385.12369,14,20.0,CC(NC(=O)C1CCN(c2ncc(C#N)cc2)CC1)c1cc(F)c(Cl)cc1,4
+neg,val,374,NEG-C002643,CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O,[M-H]-,43528,43530,260.10406,81,20.0,CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O,4
+neg,val,375,NEG-C002649,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,[M-H]-,310000,310002,476.07202,25,20.0,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,8
+neg,val,376,NEG-C002652,CC(NC(=O)Cn1cc(CO)nn1)c1ccc(Cl)cc1Cl,[M-H]-,41145,41147,327.0421,21,30.0,CC(NC(=O)Cn1cc(CO)nn1)c1c(Cl)cc(Cl)cc1,4
+neg,val,377,NEG-C002666,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,[M-H]-,456952,456954,371.0795,7,15.0,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,7
+neg,val,378,NEG-C002668,CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1,[M-H]-,271949,271951,346.21362,11,20.0,CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1,7
+neg,val,379,NEG-C002670,CC(NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1,[M-H]-,74731,74733,264.12413,11,60.0,CC(NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1,7
+neg,val,380,NEG-C002682,CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,[M-H]-,354559,354561,395.17764,17,20.0,CC(NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2,4
+neg,val,381,NEG-C002698,CC(NC(=O)c1ccoc1)C(=O)NCC1(N2CCOCC2)CCCCC1,[M-H]-,271973,271975,362.20853,13,60.0,CC(NC(=O)c1cocc1)C(=O)NCC1(N2CCOCC2)CCCCC1,4
+neg,val,382,NEG-C002716,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C,[M-H]-,106922,106924,367.10816,16,60.0,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C,6
+neg,val,383,NEG-C002734,CC(O)(C(=O)O)c1ccc(F)cc1,[M-H]-,446208,446210,183.0463,31,20.0,CC(O)(C(=O)O)c1ccc(F)cc1,7
+neg,val,384,NEG-C002742,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,[M-H]-,484777,484779,427.16097,47,20.0,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,4
+neg,val,385,NEG-C002757,CC(O)(CNC(=O)C1CC=CCC1)c1ccc2c(c1)OCO2,[M-H]-,185674,185676,302.13978,9,20.0,CC(O)(CNC(=O)C1CC=CCC1)c1ccc2c(c1)OCO2,3
+neg,val,386,NEG-C002764,CC(O)(CNC(=O)Cc1ccc(F)cc1)c1cc2ccccc2s1,[M-H]-,245879,245881,342.09695,7,15.0,CC(O)(CNC(=O)Cc1ccc(F)cc1)c1cc2ccccc2s1,7
+neg,val,387,NEG-C002772,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,[M-H]-,210876,210878,325.11938,5,20.0,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,4
+neg,val,388,NEG-C002787,CC(O)(CNC(=O)c1cncc(Br)c1)c1ccco1,[M-H]-,39162,39164,323.00368,15,60.0,CC(O)(CNC(=O)c1cncc(Br)c1)c1ccco1,7
+neg,val,389,NEG-C002792,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,[M-H]-,458611,458613,342.05723,30,20.0,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,7
+neg,val,390,NEG-C002804,CC(O)(Cn1ccccc1=O)C(=O)O,[M-H]-,440688,440690,196.06153,14,30.0,CC(O)(Cn1ccccc1=O)C(=O)O,4
+neg,val,391,NEG-C002812,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O,[M-H]-,408100,408102,592.40662,10,60.0,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O,3
+neg,val,392,NEG-C002815,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,[M-H]-,526364,526366,368.13509,23,20.0,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,6
+neg,val,393,NEG-C002819,CC(O)CC(=O)c1cc(O)ccc1O,[M-H]-,3012,3014,195.06628,56,20.0,CC(O)CC(=O)c1c(O)ccc(O)c1,4
+neg,val,394,NEG-C002827,CC(O)CNC(C)c1cccc(S(N)(=O)=O)c1,[M-H]-,18452,18454,257.09654,66,20.0,CC(O)CNC(C)c1cc(S(N)(=O)=O)ccc1,4
+neg,val,395,NEG-C002831,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,[M-H]-,248483,248485,397.11853,34,20.0,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1,12
+neg,val,396,NEG-C002836,CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F,[M-H]-,302607,302609,459.06727,35,20.0,CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F,7
+neg,val,397,NEG-C002838,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,[M-H]-,471847,471849,453.04461,5,20.0,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,4
+neg,val,398,NEG-C002841,CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O,[M-H]-,9075,9077,233.0431,7,20.0,CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O,7
+neg,val,399,NEG-C002852,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,384157,384159,459.15616,81,20.0,CC(Oc1cc2c(cc1)c1c(CCC1)c(=O)o2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7
+neg,val,400,NEG-C002853,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,391667,391669,473.17181,150,20.0,CC(Oc1cc2c(cc1)c1c(CCCC1)c(=O)o2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4
+neg,val,401,NEG-C002860,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,[M-H]-,147319,147321,290.13978,31,20.0,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,4
+neg,val,402,NEG-C002867,CC(Oc1ccccc1C(F)(F)F)C(=O)O,[M-H]-,9068,9070,233.0431,19,60.0,CC(Oc1ccccc1C(F)(F)F)C(=O)O,7
+neg,val,403,NEG-C002871,CC(Oc1cccnc1)C(=O)O,[M-H]-,438937,438939,166.05097,39,20.0,CC(Oc1cnccc1)C(=O)O,7
+neg,val,404,NEG-C002874,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,[M-H]-,527863,527865,307.09106,9,30.0,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,7
+neg,val,405,NEG-C002895,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl,[M-H]-,550837,550839,445.11246,3,30.0,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,3
+neg,val,406,NEG-C002906,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1,[M-H]-,406948,406950,462.30137,27,60.0,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1cc(O)c(O)cc1,4
+neg,val,407,NEG-C002913,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,[M-H]-,484277,484279,354.18232,4,60.0,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,7
+neg,val,408,NEG-C002914,CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1,[M-H]-,357517,357519,396.20928,7,15.0,CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1,4
+neg,val,409,NEG-C002931,CC1(C(=O)O)CCCN1CC(=O)Nc1ccc(F)cc1Cl,[M-H]-,65203,65205,313.07607,39,20.0,CC1(C(=O)O)CCCN1CC(=O)Nc1c(Cl)cc(F)cc1,7
+neg,val,410,NEG-C002937,CC1(C)C(=O)C(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,[M-H]-,311962,311964,350.13978,16,60.0,CC1(C)C(=O)C(C)(C)c2c1ccc(C(=O)Nc1ccc(C(=O)O)cc1)c2,3
+neg,val,411,NEG-C002943,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,[M-H]-,56831,56833,240.06662,15,60.0,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc21,7
+neg,val,412,NEG-C002952,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,[M-H]-,553185,553187,495.2323,16,45.0,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,7
+neg,val,413,NEG-C002953,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1,[M-H]-,509709,509711,315.0962,27,20.0,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,7
+neg,val,414,NEG-C002954,CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2,[M-H]-,327490,327492,447.22357,15,45.0,CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2,4
+neg,val,415,NEG-C002966,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,[M-H]-,356520,356522,365.17583,36,20.0,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,4
+neg,val,416,NEG-C002983,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,[M-H]-,530984,530986,344.16158,84,20.0,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,4
+neg,val,417,NEG-C002987,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1,[M-H]-,452471,452473,319.13873,10,20.0,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,7
+neg,val,418,NEG-C002998,CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,[M-H]-,111715,111717,265.14453,16,20.0,CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,4
+neg,val,419,NEG-C003003,CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1,[M-H]-,107590,107592,295.11871,93,20.0,CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1,4
+neg,val,420,NEG-C003008,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,[M-H]-,422436,422438,866.31082,6,60.0,CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1,7
+neg,val,421,NEG-C003010,CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1,[M-H]-,178806,178808,305.14709,4,45.0,CC1(C)CCC(NC(=O)c2cc3c(cc(F)cc3F)[nH]2)CC1,7
+neg,val,422,NEG-C003024,CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1ccc2n[nH]nc2c1,[M-H]-,149494,149496,349.13399,22,60.0,CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1cc2n[nH]nc2cc1,7
+neg,val,423,NEG-C003030,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,[M-H]-,500328,500330,1073.51741,16,30.0,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,3
+neg,val,424,NEG-C003037,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)(CO)C5CC[C@]43C)C2C1,[M-H]-,416352,416354,647.38007,14,20.0,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)(CO)C5CC[C@]43C)C2C1,3
+neg,val,425,NEG-C003041,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1O,[M-H]-,407570,407572,487.3429,14,45.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1O,4
+neg,val,426,NEG-C003045,CC1(C)CC[C@]2(C(=O)O)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](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,416478,416480,631.38516,38,60.0,CC1(C)CC[C@]2(C(=O)O)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](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,3
+neg,val,427,NEG-C003059,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(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,407493,407495,471.34798,6,20.0,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(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,3
+neg,val,428,NEG-C003060,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@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,498217,498219,485.32725,7,20.0,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@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,3
+neg,val,429,NEG-C003061,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@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,407606,407608,487.3429,8,20.0,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@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,3
+neg,val,430,NEG-C003062,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]-,416786,416788,633.40081,16,45.0,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]2C1,5
+neg,val,431,NEG-C003064,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)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(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,416669,416671,681.38555,10,60.0,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)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(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,3
+neg,val,432,NEG-C003071,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]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,[M-H]-,423813,423815,955.4908,13,20.0,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](O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,5
+neg,val,433,NEG-C003094,CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1,[M-H]-,63601,63603,343.10235,31,20.0,CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1,5
+neg,val,434,NEG-C003104,CC1(C)C[C@@]2(C[C@@H]2C(=O)O)c2ccccc2O1,[M-H]-,67679,67681,231.10267,4,30.0,CC1(C)C[C@@]2(C[C@@H]2C(=O)O)c2ccccc2O1,3
+neg,val,435,NEG-C003105,CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21,[M-H]-,73603,73605,276.13537,18,20.0,CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21,7
+neg,val,436,NEG-C003107,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,[M-H]-,520009,520011,318.12817,20,20.0,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,4
+neg,val,437,NEG-C003112,CC1(C)Cc2cc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)ccc2O1,[M-H]-,190503,190505,380.11081,10,20.0,CC1(C)Cc2c(ccc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)c2)O1,3
+neg,val,438,NEG-C003120,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,[M-H]-,387674,387676,453.19188,3,45.0,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,3
+neg,val,439,NEG-C003128,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,[M-H]-,450493,450495,283.09356,16,20.0,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,4
+neg,val,440,NEG-C003134,CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O,[M-H]-,166939,166941,363.08203,141,20.0,CC1(C)Oc2c(ccc(NS(C)(=O)=O)c2)N(c2ccc(F)cc2)C1=O,4
+neg,val,441,NEG-C003135,CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c4)cc3cc2CC1O,[M-H]-,367837,367839,457.15041,4,60.0,CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c4)cc3cc2CC1O,2
+neg,val,442,NEG-C003140,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,[M-H]-,91265,91267,328.08737,8,60.0,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,15
+neg,val,443,NEG-C003142,CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,[M-H]-,221762,221764,422.08499,79,20.0,CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,4
+neg,val,444,NEG-C003148,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,[M-H]-,139564,139566,364.09727,27,60.0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,9
+neg,val,445,NEG-C003161,CC1(C)c2cc(Cl)ccc2N(CCc2nn[nH]n2)c2ccc(Cl)cc21,[M-H]-,205559,205561,372.07882,6,45.0,CC1(C)c2c(ccc(Cl)c2)N(CCc2n[nH]nn2)c2c1cc(Cl)cc2,4
+neg,val,446,NEG-C003174,CC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1,[M-H]-,46472,46474,320.05289,3,20.0,CC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1,5
+neg,val,447,NEG-C003180,CC1(NC(=O)Nc2ccn3ccnc3c2)CCCOC1,[M-H]-,72024,72026,273.1357,11,20.0,CC1(NC(=O)Nc2cc3nccn3cc2)CCCOC1,4
+neg,val,448,NEG-C003192,CC1(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)CCOC1,[M-H]-,48237,48239,314.07038,84,20.0,CC1(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)CCOC1,4
+neg,val,449,NEG-C003207,CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O,[M-H]-,336684,336686,420.16773,33,20.0,CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O,7
+neg,val,450,NEG-C003220,CC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cn2)C1,[M-H]-,175924,175926,344.10744,16,20.0,CC1(c2ccccc2)CN(C(=O)Nc2ncc(S(C)(=O)=O)cc2)C1,4
+neg,val,451,NEG-C003222,CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2,[M-H]-,62503,62505,277.07176,150,20.0,CC12CC(O)C(O)C=C1c1c(C(=O)O2)c(O)cc(O)c1,4
+neg,val,452,NEG-C003226,CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1,[M-H]-,177857,177859,368.14766,9,20.0,CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1,5
+neg,val,453,NEG-C003227,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,[M-H]-,174069,174071,333.10114,4,20.0,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,2
+neg,val,454,NEG-C003234,CC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C)N1,[M-H]-,162660,162662,288.12547,14,20.0,CC1=C(C#N)C(c2cc3c(C)[nH]nc3cc2)C(C#N)=C(C)N1,4
+neg,val,455,NEG-C003237,CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1,[M-H]-,96083,96085,270.1248,26,20.0,CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1,4
+neg,val,456,NEG-C003238,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,[M-H]-,530864,530866,377.11767,18,20.0,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,7
+neg,val,457,NEG-C003247,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,[M-H]-,177314,177316,324.1466,22,60.0,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,7
+neg,val,458,NEG-C003248,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1,[M-H]-,384305,384307,451.1888,66,20.0,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1,5
+neg,val,459,NEG-C003254,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C\c2ccc(O)cc2)C1,[M-H]-,369122,369124,491.15589,43,20.0,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C\c2ccc(O)cc2)C1,4
+neg,val,460,NEG-C003263,CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1,[M-H]-,364572,364574,433.16814,7,20.0,CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1,4
+neg,val,461,NEG-C003277,CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,[M-H]-,301358,301360,317.21222,4,20.0,CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,4
+neg,val,462,NEG-C003280,CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1,[M-H]-,154503,154505,361.15041,51,20.0,CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1,4
+neg,val,463,NEG-C003287,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1,[M-H]-,345187,345189,429.19659,17,20.0,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1,1
+neg,val,464,NEG-C003288,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1,[M-H]-,352782,352784,448.14488,6,20.0,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1,7
+neg,val,465,NEG-C003291,CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1,[M-H]-,354138,354140,491.10174,44,60.0,CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1,4
+neg,val,466,NEG-C003307,CC1=CC(=O)NS(=O)(=O)O1,[M-H]-,424710,424712,161.98665,14,20.0,CC1=CC(=O)NS(=O)(=O)O1,7
+neg,val,467,NEG-C003308,CC1=CC(=O)[C@@H](O)[C@@]2(C)C1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)C2[C@@]13C,[M-H]-,299871,299873,395.17114,3,30.0,CC1=CC(=O)[C@@H](O)[C@@]2(C)C1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)C2[C@@]13C,0
+neg,val,468,NEG-C003312,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O,[M-H]-,293859,293861,423.12967,150,60.0,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O,4
+neg,val,469,NEG-C003314,CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C,[M-H]-,101678,101680,293.10306,51,30.0,CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C,4
+neg,val,470,NEG-C003317,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,[M-H]-,492043,492045,388.16667,72,20.0,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,4
+neg,val,471,NEG-C003325,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,[M-H]-,400126,400128,524.24022,70,30.0,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,12
+neg,val,472,NEG-C003326,CC1=NC(=O)C=CC1C(=O)O,[M-H]-,433403,433405,152.03532,9,20.0,CC1=NC(=O)C=CC1C(=O)O,4
+neg,val,473,NEG-C003347,CC1=Nc2cccc(C(=O)O)c2C1(C)C,[M-H]-,449552,449554,202.08735,13,20.0,CC1=Nc2cccc(C(=O)O)c2C1(C)C,3
+neg,val,474,NEG-C003351,CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO,[M-H]-,111738,111740,265.14453,10,45.0,CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO,3
+neg,val,475,NEG-C003369,CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1,[M-H]-,53652,53654,303.1384,12,60.0,CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1,4
+neg,val,476,NEG-C003372,CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1,[M-H]-,229835,229837,316.15543,11,20.0,CC1CC(C(=O)O)CN(C(=O)Cc2cc3c(cc2)OCCC3)C1,7
+neg,val,477,NEG-C003384,CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1,[M-H]-,77946,77948,261.17208,3,20.0,CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1,5
+neg,val,478,NEG-C003385,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1,[M-H]-,460191,460193,342.12932,46,20.0,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,4
+neg,val,479,NEG-C003387,CC1CC(O)/C=C/C(O)C(O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,[M-H]-,220270,220272,399.08522,95,20.0,CC1CC(O)/C=C/C(O)C(O)CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,4
+neg,val,480,NEG-C003411,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,[M-H]-,407386,407388,501.32216,4,20.0,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,3
+neg,val,481,NEG-C003413,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,[M-H]-,556150,556152,793.43798,10,20.0,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,4
+neg,val,482,NEG-C003425,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1ccoc1,[M-H]-,297291,297293,329.17583,18,45.0,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1cocc1,4
+neg,val,483,NEG-C003427,CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123,[M-H]-,111631,111633,249.14962,31,20.0,CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123,7
+neg,val,484,NEG-C003432,CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O,[M-H]-,114979,114981,269.17583,27,45.0,CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O,7
+neg,val,485,NEG-C003434,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,[M-H]-,400641,400643,514.24464,59,60.0,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(=O)O)C(=O)O)Cc3c1O2,4
+neg,val,486,NEG-C003437,CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1,[M-H]-,52709,52711,253.15577,27,45.0,CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1,7
+neg,val,487,NEG-C003443,CC1CCCC2OC2C(=O)c2c(O)cc(O)cc2CC(=O)O1,[M-H]-,136332,136334,305.10306,18,20.0,CC1CCCC2OC2C(=O)c2c(cc(O)cc2O)CC(=O)O1,9
+neg,val,488,NEG-C003453,CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O,[M-H]-,48074,48076,282.08055,35,60.0,CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O,4
+neg,val,489,NEG-C003456,CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1,[M-H]-,295578,295580,382.18846,10,30.0,CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1,7
+neg,val,490,NEG-C003457,CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O,[M-H]-,52527,52529,254.13978,43,20.0,CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O,4
+neg,val,491,NEG-C003464,CC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1,[M-H]-,31017,31019,302.05262,16,20.0,CC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1,4
+neg,val,492,NEG-C003476,CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2,[M-H]-,237745,237747,317.23469,15,60.0,CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2,4
+neg,val,493,NEG-C003478,CC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O,[M-H]-,31222,31224,335.09949,14,60.0,CC1CCN(C(=O)Nc2cn(CC(F)F)nc2)CCS1(=O)=O,6
+neg,val,494,NEG-C003480,CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)NCc2cccnc2)C3)CC1,[M-H]-,342012,342014,396.17512,3,20.0,CC1CCN(C(=O)c2cc3c(CCC(C(=O)NCc4cnccc4)C3)s2)CC1,4
+neg,val,495,NEG-C003488,CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1,[M-H]-,263631,263633,452.0649,6,60.0,CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1,3
+neg,val,496,NEG-C003502,CC1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C#N)C1,[M-H]-,120074,120076,330.04734,18,45.0,CC1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C#N)C1,7
+neg,val,497,NEG-C003506,CC1CCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c2C1,[M-H]-,169584,169586,346.05771,5,20.0,CC1CCc2c(C1)c1c(ccc(NS(=O)(=O)c3cccs3)c1)o2,7
+neg,val,498,NEG-C003510,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ccc(Cl)cn3)c2C1,[M-H]-,63223,63225,353.04806,18,60.0,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ncc(Cl)cc3)c2C1,7
+neg,val,499,NEG-C003513,CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21,[M-H]-,335910,335912,360.17175,17,20.0,CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21,7
+neg,val,500,NEG-C003515,CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cccc(Cl)c3)cn2)CC(C)O1,[M-H]-,323879,323881,448.17571,6,30.0,CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cc(Cl)ccc3)cn2)CC(C)O1,4
+neg,val,501,NEG-C003516,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1,[M-H]-,542439,542441,376.1779,9,20.0,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,4
+neg,val,502,NEG-C003522,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,[M-H]-,253507,253509,319.15643,49,60.0,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,4
+neg,val,503,NEG-C003524,CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1,[M-H]-,189839,189841,332.14382,13,20.0,CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1,3
+neg,val,504,NEG-C003526,CC1CN(CCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CCO1,[M-H]-,323136,323138,416.16495,16,20.0,CC1CN(CCNC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2)CCO1,4
+neg,val,505,NEG-C003530,CC1CN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC(C)O1,[M-H]-,171764,171766,345.09145,11,60.0,CC1CN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC(C)O1,5
+neg,val,506,NEG-C003537,CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1,[M-H]-,78926,78928,268.15543,15,45.0,CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1,4
+neg,val,507,NEG-C003540,CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Cl)c3)ccc2O1,[M-H]-,366196,366198,439.14301,56,20.0,CC1Cc2c(ccc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cc(Cl)ccc3)c2)O1,7
+neg,val,508,NEG-C003547,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,[M-H]-,125740,125742,364.05281,48,20.0,CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1,12
+neg,val,509,NEG-C003552,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,[M-H]-,371381,371383,483.23614,33,20.0,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,4
+neg,val,510,NEG-C003563,CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O,[M-H]-,314567,314569,449.10894,61,20.0,CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O,7
+neg,val,511,NEG-C003565,CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O,[M-H]-,420692,420694,925.29831,13,20.0,CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O,3
+neg,val,512,NEG-C003579,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,[M-H]-,556670,556672,925.51662,16,45.0,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,5
+neg,val,513,NEG-C003580,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,[M-H]-,556137,556139,793.43798,6,20.0,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,3
+neg,val,514,NEG-C003582,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,[M-H]-,393466,393468,593.15119,8,45.0,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,3
+neg,val,515,NEG-C003583,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,[M-H]-,412944,412946,739.2091,5,45.0,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,10
+neg,val,516,NEG-C003590,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,[M-H]-,141366,141368,336.11204,14,60.0,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,7
+neg,val,517,NEG-C003616,CCC(=O)N1CCC(NS(=O)(=O)c2cncc(Cl)c2)C1,[M-H]-,28920,28922,316.05281,67,60.0,CCC(=O)N1CCC(NS(=O)(=O)c2cc(Cl)cnc2)C1,7
+neg,val,518,NEG-C003618,CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cccc(OC)c2)C1,[M-H]-,298002,298004,372.19288,76,20.0,CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cc(OC)ccc2)C1,4
+neg,val,519,NEG-C003630,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,[M-H]-,547675,547677,432.21535,32,20.0,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,7
+neg,val,520,NEG-C003631,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,[M-H]-,246671,246673,369.09145,15,60.0,CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1,20
+neg,val,521,NEG-C003632,CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1,[M-H]-,361615,361617,625.93606,40,20.0,CCC(=O)NS(=O)(=O)c1cc(Cl)c(NC(=O)Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)cc1,7
+neg,val,522,NEG-C003635,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2,[M-H]-,453777,453779,322.04225,77,30.0,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,4
+neg,val,523,NEG-C003637,CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,[M-H]-,204143,204145,307.10882,11,45.0,CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,7
+neg,val,524,NEG-C003645,CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1,[M-H]-,246489,246491,337.11938,13,20.0,CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1,7
+neg,val,525,NEG-C003647,CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,[M-H]-,89938,89940,339.10743,43,20.0,CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,7
+neg,val,526,NEG-C003650,CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1,[M-H]-,142764,142766,303.13503,6,30.0,CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1,6
+neg,val,527,NEG-C003660,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,[M-H]-,400478,400480,519.21551,5,30.0,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,1
+neg,val,528,NEG-C003661,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,[M-H]-,407285,407287,562.29391,8,15.0,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,15
+neg,val,529,NEG-C003663,CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C,[M-H]-,279208,279210,401.07322,6,20.0,CCC(=O)c1c(C)n(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1,4
+neg,val,530,NEG-C003668,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,[M-H]-,490180,490182,348.16052,8,20.0,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,4
+neg,val,531,NEG-C003679,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,[M-H]-,311497,311499,362.13326,3,30.0,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,3
+neg,val,532,NEG-C003688,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,[M-H]-,17384,17386,255.08089,28,20.0,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,4
+neg,val,533,NEG-C003689,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl,[M-H]-,507663,507665,268.07459,5,30.0,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,3
+neg,val,534,NEG-C003694,CCC(C(=O)O)n1cccn1,[M-H]-,557671,557673,153.06695,5,20.0,CCC(C(=O)O)n1cccn1,2
+neg,val,535,NEG-C003695,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,[M-H]-,447933,447935,261.08564,17,30.0,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,7
+neg,val,536,NEG-C003700,CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,[M-H]-,144011,144013,347.11834,20,20.0,CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,7
+neg,val,537,NEG-C003708,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[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]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,[M-H]-,428151,428153,1291.59645,4,30.0,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[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]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,1
+neg,val,538,NEG-C003738,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,[M-H]-,555860,555862,762.3832,50,60.0,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,4
+neg,val,539,NEG-C003741,CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O,[M-H]-,361279,361281,395.2803,4,20.0,CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O,4
+neg,val,540,NEG-C003747,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,[M-H]-,507788,507790,252.10415,20,60.0,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,7
+neg,val,541,NEG-C003749,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,[M-H]-,318707,318709,411.16739,7,20.0,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,4
+neg,val,542,NEG-C003758,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1,[M-H]-,521304,521306,346.1997,3,60.0,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,4
+neg,val,543,NEG-C003763,CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,[M-H]-,262980,262982,368.17281,12,60.0,CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,7
+neg,val,544,NEG-C003765,CCC(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,[M-H]-,217610,217612,343.11219,10,60.0,CCC(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,7
+neg,val,545,NEG-C003768,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl,[M-H]-,129358,129360,384.03458,47,30.0,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1c(Cl)cc(Cl)cc1,4
+neg,val,546,NEG-C003769,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1,[M-H]-,484999,485001,370.22485,4,20.0,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,4
+neg,val,547,NEG-C003784,CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1,[M-H]-,111383,111385,301.17823,17,45.0,CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1,7
+neg,val,548,NEG-C003794,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1,[M-H]-,395654,395656,601.21812,14,20.0,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1,7
+neg,val,549,NEG-C003797,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,[M-H]-,79128,79130,283.16633,10,20.0,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,12
+neg,val,550,NEG-C003799,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,[M-H]-,463602,463604,366.09516,26,20.0,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,7
+neg,val,551,NEG-C003809,CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,[M-H]-,209085,209087,330.09024,36,30.0,CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,7
+neg,val,552,NEG-C003821,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,[M-H]-,268714,268716,325.20339,12,20.0,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,4
+neg,val,553,NEG-C003823,CCC(NC(=O)Cc1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1,[M-H]-,223363,223365,362.12769,46,20.0,CCC(NC(=O)Cc1c(C)n(C)nc1C)(C(=O)O)c1ccc(Cl)cc1,4
+neg,val,554,NEG-C003830,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,[M-H]-,525914,525916,333.1456,36,20.0,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,4
+neg,val,555,NEG-C003838,CCC(O)(C(=O)O)c1cccc(Cl)c1,[M-H]-,1206,1208,213.0324,10,20.0,CCC(O)(C(=O)O)c1cc(Cl)ccc1,6
+neg,val,556,NEG-C003842,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,[M-H]-,468570,468572,333.10785,7,20.0,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,4
+neg,val,557,NEG-C003863,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1,[M-H]-,248394,248396,417.07936,11,30.0,CCC1(C)Cc2c(CO1)sc1c2c(=O)n(CC(=O)Nc2cc(Cl)ccc2)nn1,4
+neg,val,558,NEG-C003890,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1,[M-H]-,454714,454716,278.13103,13,60.0,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,4
+neg,val,559,NEG-C003893,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12,[M-H]-,180326,180328,347.1071,41,20.0,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c2ncccc2ccc1C,4
+neg,val,560,NEG-C003896,CCC1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(=O)N1,[M-H]-,316853,316855,448.11033,18,60.0,CCC1CC(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)cc2)CC(=O)N1,5
+neg,val,561,NEG-C003911,CCC1COCCN1CCOc1cccc(C(=O)O)c1,[M-H]-,109461,109463,278.13978,4,30.0,CCC1COCCN1CCOc1cccc(C(=O)O)c1,4
+neg,val,562,NEG-C003929,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,[M-H]-,522753,522755,339.09212,15,30.0,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,4
+neg,val,563,NEG-C003938,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1,[M-H]-,98353,98355,338.07355,6,15.0,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1,7
+neg,val,564,NEG-C003951,CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,[M-H]-,341754,341756,417.15549,8,30.0,CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,7
+neg,val,565,NEG-C003952,CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c1O,[M-H]-,421587,421589,819.28696,18,20.0,CCCC(=O)c1c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,4
+neg,val,566,NEG-C003964,CCCC(CCC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,[M-H]-,300731,300733,313.22854,5,20.0,CCCC(CCC)C(=O)Nc1c2CCCc2nc2c1CCCC2,7
+neg,val,567,NEG-C003965,CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,[M-H]-,194077,194079,388.16895,29,20.0,CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,7
+neg,val,568,NEG-C003967,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1,[M-H]-,550471,550473,501.14657,5,20.0,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,2
+neg,val,569,NEG-C003975,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,[M-H]-,369661,369663,434.21976,19,30.0,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C,25
+neg,val,570,NEG-C003978,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,[M-H]-,176143,176145,344.10744,16,20.0,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,4
+neg,val,571,NEG-C003981,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,[M-H]-,476936,476938,302.17617,18,60.0,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,5
+neg,val,572,NEG-C003982,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC,[M-H]-,180160,180162,331.11219,45,20.0,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC,7
+neg,val,573,NEG-C003987,CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1,[M-H]-,233071,233073,346.15947,13,20.0,CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1,4
+neg,val,574,NEG-C003991,CCCCC(C(=O)O)N1C(=O)c2ccccc2C1=O,[M-H]-,64937,64939,260.09283,32,20.0,CCCCC(C(=O)O)N1C(=O)c2ccccc2C1=O,4
+neg,val,575,NEG-C004000,CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,[M-H]-,301812,301814,389.21451,78,30.0,CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,7
+neg,val,576,NEG-C004016,CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1,[M-H]-,115116,115118,300.16389,24,20.0,CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1,4
+neg,val,577,NEG-C004021,CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1,[M-H]-,327144,327146,373.2609,4,20.0,CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1,2
+neg,val,578,NEG-C004031,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,[M-H]-,482483,482485,371.11363,13,30.0,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,4
+neg,val,579,NEG-C004038,CCCCCCC(O)C(=O)O,[M-H]-,436425,436427,159.10267,16,30.0,CCCCCCC(O)C(=O)O,4
+neg,val,580,NEG-C004042,CCCCCCC1OC23OC1CCC2CCC(O)C3O,[M-H]-,521423,521425,283.19148,12,20.0,CCCCCCC1OC23OC1CCC2CCC(O)C3O,3
+neg,val,581,NEG-C004045,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,[M-H]-,488900,488902,471.24604,5,20.0,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,7
+neg,val,582,NEG-C004050,CCCCCCCC/C=C\CCCCCCC(O)C(=O)O,[M-H]-,238392,238394,297.24352,6,60.0,CCCCCCCC/C=C\CCCCCCC(O)C(=O)O,4
+neg,val,583,NEG-C004076,CCCCCCCCCCCc1c(O)cc(O)cc1C(=O)OC(CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1,[M-H]-,415552,415554,729.29839,15,20.0,CCCCCCCCCCCc1c(C(=O)OC(CCC)CCCCCCCc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)cc(O)cc1O,2
+neg,val,584,NEG-C004091,CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O,[M-H]-,185931,185933,366.10485,16,30.0,CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O,7
+neg,val,585,NEG-C004093,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,[M-H]-,498934,498936,626.30964,3,20.0,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,1
+neg,val,586,NEG-C004102,CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1,[M-H]-,190704,190706,316.14891,7,20.0,CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1,0
+neg,val,587,NEG-C004107,CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12,[M-H]-,151345,151347,300.18298,11,60.0,CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2,4
+neg,val,588,NEG-C004108,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,[M-H]-,471189,471191,350.15439,9,45.0,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,5
+neg,val,589,NEG-C004119,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,[M-H]-,302044,302046,351.2177,18,15.0,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,12
+neg,val,590,NEG-C004124,CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O,[M-H]-,268615,268617,329.16931,4,45.0,CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O,3
+neg,val,591,NEG-C004135,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,[M-H]-,318668,318670,427.14455,4,20.0,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,7
+neg,val,592,NEG-C004137,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,[M-H]-,477250,477252,380.14719,36,60.0,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,7
+neg,val,593,NEG-C004152,CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1,[M-H]-,237280,237282,318.2187,7,45.0,CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1,3
+neg,val,594,NEG-C004159,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,[M-H]-,17948,17950,270.09179,12,20.0,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,2
+neg,val,595,NEG-C004162,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,[M-H]-,491303,491305,386.24492,16,20.0,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,4
+neg,val,596,NEG-C004168,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,[M-H]-,469061,469063,363.10202,69,20.0,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,12
+neg,val,597,NEG-C004170,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1,[M-H]-,271567,271569,399.22625,12,45.0,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnc(OCCN(C)C)cc3)c2n1,7
+neg,val,598,NEG-C004184,CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl,[M-H]-,94957,94959,356.05742,68,20.0,CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl,4
+neg,val,599,NEG-C004187,CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1,[M-H]-,139385,139387,348.10235,69,20.0,CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1,4
+neg,val,600,NEG-C004192,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,[M-H]-,488208,488210,401.15405,32,20.0,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,4
+neg,val,601,NEG-C004193,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,[M-H]-,488197,488199,401.15405,16,20.0,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,4
+neg,val,602,NEG-C004194,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,[M-H]-,493026,493028,395.19763,5,20.0,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,4
+neg,val,603,NEG-C004206,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,[M-H]-,224930,224932,313.13801,7,20.0,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,4
+neg,val,604,NEG-C004207,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,[M-H]-,477298,477300,392.17619,5,45.0,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,3
+neg,val,605,NEG-C004210,CCCCOc1cccc(C(=O)Nc2ncnc3sccc23)c1,[M-H]-,167236,167238,326.09687,4,20.0,CCCCOc1cccc(C(=O)Nc2c3ccsc3ncn2)c1,8
+neg,val,606,NEG-C004217,CCCCS(=N)(=O)CC[C@H](N)C(=O)O,[M-H]-,436533,436535,221.09654,7,60.0,CCCCS(=N)(=O)CC[C@H](N)C(=O)O,4
+neg,val,607,NEG-C004220,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,[M-H]-,521161,521163,335.15472,3,20.0,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,7
+neg,val,608,NEG-C004238,CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O,[M-H]-,333162,333164,346.14487,78,20.0,CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O,7
+neg,val,609,NEG-C004243,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,[M-H]-,546214,546216,432.16639,18,60.0,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,7
+neg,val,610,NEG-C004264,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M-H]-,552443,552445,500.2238,32,30.0,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,12
+neg,val,611,NEG-C004267,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M-H]-,335480,335482,421.15491,30,30.0,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,25
+neg,val,612,NEG-C004272,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,[M-H]-,554255,554257,555.28982,40,60.0,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,18
+neg,val,613,NEG-C004274,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,[M-H]-,513005,513007,312.11021,65,20.0,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,4
+neg,val,614,NEG-C004289,CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O,[M-H]-,29476,29478,251.10373,34,20.0,CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O,7
+neg,val,615,NEG-C004293,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1,[M-H]-,505931,505933,304.06605,9,20.0,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,7
+neg,val,616,NEG-C004304,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,[M-H]-,50789,50791,284.0962,15,60.0,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,12
+neg,val,617,NEG-C004309,CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21,[M-H]-,296716,296718,421.12612,28,60.0,CCCN1C(=O)C(C)(C)COc2c1cc(NS(=O)(=O)c1ccc(CC)s1)cc2,4
+neg,val,618,NEG-C004321,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,[M-H]-,360661,360663,410.25615,7,30.0,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,4
+neg,val,619,NEG-C004325,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,[M-H]-,292027,292029,372.17289,18,30.0,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,4
+neg,val,620,NEG-C004327,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,[M-H]-,505984,505986,321.10024,21,20.0,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,4
+neg,val,621,NEG-C004328,CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1,[M-H]-,147957,147959,384.17652,19,60.0,CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1,3
+neg,val,622,NEG-C004333,CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC,[M-H]-,180173,180175,331.11219,22,20.0,CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC,4
+neg,val,623,NEG-C004334,CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,[M-H]-,284174,284176,415.11786,5,30.0,CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1,4
+neg,val,624,NEG-C004343,CCCNS(=O)(=O)c1csc(C(=O)O)c1,[M-H]-,558279,558281,248.00567,18,15.0,CCCNS(=O)(=O)c1csc(C(=O)O)c1,4
+neg,val,625,NEG-C004345,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,[M-H]-,457199,457201,309.10562,21,20.0,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,12
+neg,val,626,NEG-C004348,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,[M-H]-,474126,474128,344.11396,3,15.0,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,4
+neg,val,627,NEG-C004352,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,[M-H]-,78366,78368,309.15683,8,20.0,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,7
+neg,val,628,NEG-C004361,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1,[M-H]-,480694,480696,422.13913,16,60.0,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,6
+neg,val,629,NEG-C004368,CCCOc1ccc(NC(=O)c2cncc(-c3cnn(C)c3)c2)cc1Cl,[M-H]-,248350,248352,369.11238,47,20.0,CCCOc1c(Cl)cc(NC(=O)c2cncc(-c3cn(C)nc3)c2)cc1,4
+neg,val,630,NEG-C004369,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,[M-H]-,140152,140154,344.11867,20,15.0,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,15
+neg,val,631,NEG-C004375,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,[M-H]-,524713,524715,315.13503,8,30.0,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,7
+neg,val,632,NEG-C004390,CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21,[M-H]-,288752,288754,421.09943,11,20.0,CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21,4
+neg,val,633,NEG-C004394,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,[M-H]-,511873,511875,333.14897,44,45.0,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,7
+neg,val,634,NEG-C004404,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,[M-H]-,158647,158649,412.03397,12,20.0,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Cl)cn3)c(F)cc1,7
+neg,val,635,NEG-C004415,CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1,[M-H]-,112031,112033,373.11066,49,45.0,CCCSc1nc(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)c(N)c(Cl)n1,13
+neg,val,636,NEG-C004430,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,[M-H]-,484192,484194,467.09838,10,60.0,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,7
+neg,val,637,NEG-C004437,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,[M-H]-,238345,238347,405.20648,48,60.0,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,7
+neg,val,638,NEG-C004457,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,[M-H]-,130072,130074,368.08859,37,60.0,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,7
+neg,val,639,NEG-C004458,CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1,[M-H]-,286632,286634,382.16848,4,30.0,CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1,4
+neg,val,640,NEG-C004469,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,[M-H]-,378594,378596,436.17656,81,20.0,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,3
+neg,val,641,NEG-C004475,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12,[M-H]-,385256,385258,461.17181,3,20.0,CCCc1cc(=O)oc2c1c(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc(C)c2,5
+neg,val,642,NEG-C004480,CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,[M-H]-,375770,375772,447.15616,11,60.0,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2,7
+neg,val,643,NEG-C004484,CCCc1cc(C(=O)NCC(c2cccc(F)c2)N(C)C)n[nH]1,[M-H]-,189701,189703,317.17831,15,20.0,CCCc1cc(C(=O)NCC(c2cc(F)ccc2)N(C)C)n[nH]1,4
+neg,val,644,NEG-C004492,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C,[M-H]-,409329,409331,540.30925,11,20.0,CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3cc(-c3cc(N4CCN(C)CC4)ncc3)c2)c(=O)[nH]c(C)c1,4
+neg,val,645,NEG-C004495,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1,[M-H]-,475922,475924,352.18913,18,30.0,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,7
+neg,val,646,NEG-C004496,CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1,[M-H]-,300316,300318,354.22994,34,20.0,CCCc1nn(C)c(NC(=O)N2Cc3ccccc3N(C)CC2CC)c1,4
+neg,val,647,NEG-C004507,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,[M-H]-,468116,468118,329.1143,24,15.0,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,4
+neg,val,648,NEG-C004508,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M-H]-,367564,367566,445.19936,54,20.0,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,7
+neg,val,649,NEG-C004511,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,[M-H]-,360244,360246,487.2133,66,20.0,CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12,17
+neg,val,650,NEG-C004519,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12,[M-H]-,345366,345368,473.19765,10,20.0,CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O,22
+neg,val,651,NEG-C004526,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,[M-H]-,524071,524073,328.11252,7,20.0,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,1
+neg,val,652,NEG-C004529,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,[M-H]-,79375,79377,311.15472,8,20.0,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,4
+neg,val,653,NEG-C004533,CCCc1nnsc1C(=O)NCC1Cc2ccccc2CO1,[M-H]-,138075,138077,316.11252,11,20.0,CCCc1nnsc1C(=O)NCC1Cc2ccccc2CO1,4
+neg,val,654,NEG-C004549,CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C,[M-H]-,357991,357993,407.19111,5,20.0,CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C,0
+neg,val,655,NEG-C004551,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,[M-H]-,472899,472901,321.1357,6,20.0,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,4
+neg,val,656,NEG-C004555,CCCn1nc(C(=O)NC2CCC(=O)NC2=O)ccc1=O,[M-H]-,46119,46121,291.10988,9,60.0,CCCn1nc(C(=O)NC2CCC(=O)NC2=O)ccc1=O,4
+neg,val,657,NEG-C004557,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,[M-H]-,151583,151585,348.14997,72,20.0,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,15
+neg,val,658,NEG-C004560,CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1,[M-H]-,43019,43021,337.06438,13,60.0,CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1,4
+neg,val,659,NEG-C004566,CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C,[M-H]-,74485,74487,300.15783,7,20.0,CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C,3
+neg,val,660,NEG-C004570,CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1,[M-H]-,75377,75379,295.11219,32,20.0,CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1,4
+neg,val,661,NEG-C004576,CCN(C(=O)c1cccc(Nc2nccs2)c1)C1CC(=O)NC1=O,[M-H]-,128366,128368,343.08704,42,20.0,CCN(C(=O)c1cc(Nc2nccs2)ccc1)C1CC(=O)NC1=O,4
+neg,val,662,NEG-C004579,CCN(C)CCNc1ccc2nnc(C(F)(F)F)n2n1,[M-H]-,16249,16251,287.12375,16,30.0,CCN(C)CCNc1nn2c(C(F)(F)F)nnc2cc1,7
+neg,val,663,NEG-C004585,CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2,[M-H]-,104551,104553,260.12922,17,20.0,CCN(CC(=O)O)C(=O)Cc1cc2c(cc1)CCC2,4
+neg,val,664,NEG-C004586,CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O,[M-H]-,48408,48410,270.09024,36,30.0,CCN(CC(C)(C)O)C(=O)c1c(O)ccc(Cl)c1,7
+neg,val,665,NEG-C004589,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,[M-H]-,64386,64388,304.0939,6,45.0,CCN(CC)C(=O)/C(C#N)=C/c1cc([N+](=O)[O-])c(O)c(O)c1,12
+neg,val,666,NEG-C004595,CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,[M-H]-,141397,141399,400.05619,3,60.0,CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2c(C)c(Cl)ccc2)n1,4
+neg,val,667,NEG-C004597,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21,[M-H]-,335558,335560,462.13046,36,60.0,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21,7
+neg,val,668,NEG-C004608,CCN(CC)CCCC(C)Nc1c(C#N)c(SC)nc2ccc(F)cc12,[M-H]-,297735,297737,373.18677,9,20.0,CCN(CC)CCCC(C)Nc1c2cc(F)ccc2nc(SC)c1C#N,4
+neg,val,669,NEG-C004612,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,[M-H]-,359172,359174,398.20046,8,20.0,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,4
+neg,val,670,NEG-C004618,CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,[M-H]-,361066,361068,427.26494,6,60.0,CCN(CC)CCNC(=S)Nc1cc2c(C)cc(N3CCN(CC)CC3)nc2cc1,2
+neg,val,671,NEG-C004625,CCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)C(=O)Nc2ccccc2)ccc1F,[M-H]-,292046,292048,420.13988,64,20.0,CCN(CC)S(=O)(=O)c1c(F)ccc(C(=O)NC(C)C(=O)Nc2ccccc2)c1,7
+neg,val,672,NEG-C004631,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,[M-H]-,218068,218070,375.10202,42,45.0,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,7
+neg,val,673,NEG-C004634,CCN(CC)S(=O)(=O)c1csc(C(=O)O)c1,[M-H]-,442307,442309,262.02132,35,60.0,CCN(CC)S(=O)(=O)c1csc(C(=O)O)c1,9
+neg,val,674,NEG-C004639,CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1,[M-H]-,212075,212077,397.09107,26,30.0,CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1,4
+neg,val,675,NEG-C004640,CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1,[M-H]-,145227,145229,447.02449,10,20.0,CCN(CC1CCCO1)C(=S)NC(=O)c1cc(I)c(OC)cc1,4
+neg,val,676,NEG-C004641,CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1,[M-H]-,50773,50775,284.0962,43,20.0,CCN(CCC(=O)O)S(=O)(=O)c1cc(C)c(C)cc1,4
+neg,val,677,NEG-C004648,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,[M-H]-,234441,234443,334.16916,3,20.0,CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1,11
+neg,val,678,NEG-C004657,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1,[M-H]-,499247,499249,747.15102,91,20.0,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,4
+neg,val,679,NEG-C004699,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21,[M-H]-,351041,351043,389.15068,5,20.0,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21,4
+neg,val,680,NEG-C004704,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21,[M-H]-,364711,364713,432.13874,4,30.0,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21,3
+neg,val,681,NEG-C004708,CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C,[M-H]-,409589,409591,561.31948,4,20.0,CCN1C(C)(C)CC(Oc2cnc(C(=O)Nc3ccc(NC(=O)Nc4noc(C(C)(C)C)c4)cc3)cc2)CC1(C)C,4
+neg,val,682,NEG-C004709,CCN1C=C(C(=O)OCc2c(C)noc2C)C(C)=NS1(=O)=O,[M-H]-,47227,47229,326.08162,52,60.0,CCN1C=C(C(=O)OCc2c(C)onc2C)C(C)=NS1(=O)=O,15
+neg,val,683,NEG-C004710,CCN1C=C(C(=O)OCc2cc(F)cc(F)c2)C(C)=NS1(=O)=O,[M-H]-,60733,60735,343.05696,27,60.0,CCN1C=C(C(=O)OCc2cc(F)cc(F)c2)C(C)=NS1(=O)=O,7
+neg,val,684,NEG-C004722,CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,[M-H]-,408685,408687,586.2139,60,20.0,CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,4
+neg,val,685,NEG-C004736,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1,[M-H]-,410506,410508,608.24901,38,20.0,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4ncnc5cc(OC)c(OC)cc45)c(C)cc3)cc2)CC1,7
+neg,val,686,NEG-C004737,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,[M-H]-,265985,265987,351.19388,13,60.0,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,4
+neg,val,687,NEG-C004742,CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O,[M-H]-,192538,192540,303.17142,8,30.0,CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O,4
+neg,val,688,NEG-C004744,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1,[M-H]-,476302,476304,327.18265,10,20.0,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,4
+neg,val,689,NEG-C004747,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,[M-H]-,96493,96495,334.06894,10,20.0,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,7
+neg,val,690,NEG-C004754,CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC,[M-H]-,98340,98342,338.07355,13,60.0,CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC,4
+neg,val,691,NEG-C004755,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,[M-H]-,190389,190391,348.13874,6,20.0,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,7
+neg,val,692,NEG-C004763,CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1,[M-H]-,50321,50323,296.10744,14,20.0,CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1,7
+neg,val,693,NEG-C004772,CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1,[M-H]-,114461,114463,306.19355,4,20.0,CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1,7
+neg,val,694,NEG-C004773,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1,[M-H]-,459002,459004,289.14701,117,20.0,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,4
+neg,val,695,NEG-C004774,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,[M-H]-,460351,460353,307.17757,7,60.0,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,7
+neg,val,696,NEG-C004781,CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1,[M-H]-,265717,265719,387.16739,10,60.0,CCNC(=O)Nc1cnc(OCC(=O)NCc2cc(OC)cc(OC)c2)cc1,7
+neg,val,697,NEG-C004785,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,[M-H]-,478331,478333,386.09131,11,60.0,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,7
+neg,val,698,NEG-C004786,CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1,[M-H]-,295084,295086,370.15947,9,20.0,CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1,6
+neg,val,699,NEG-C004794,CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1,[M-H]-,61256,61258,306.0718,4,20.0,CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1,1
+neg,val,700,NEG-C004795,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,[M-H]-,496035,496037,464.21909,15,30.0,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,7
+neg,val,701,NEG-C004797,CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1,[M-H]-,97144,97146,318.07403,10,20.0,CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1,7
+neg,val,702,NEG-C004799,CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1,[M-H]-,278454,278456,345.11794,8,60.0,CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1,7
+neg,val,703,NEG-C004802,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,[M-H]-,289097,289099,369.17323,20,20.0,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cc(F)cc3)c1C,4
+neg,val,704,NEG-C004806,CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1,[M-H]-,110577,110579,325.12275,26,60.0,CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1,4
+neg,val,705,NEG-C004813,CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1,[M-H]-,71880,71882,325.08637,85,20.0,CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1,4
+neg,val,706,NEG-C004819,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,[M-H]-,111522,111524,333.1503,6,30.0,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,4
+neg,val,707,NEG-C004820,CCNc1cncc(C(=O)O)n1,[M-H]-,434268,434270,166.0622,11,20.0,CCNc1nc(C(=O)O)cnc1,4
+neg,val,708,NEG-C004832,CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1,[M-H]-,265731,265733,387.16739,10,20.0,CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1,7
+neg,val,709,NEG-C004852,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc2c(c1)OCO2,[M-H]-,384007,384009,464.12703,61,20.0,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc2c(cc1)OCO2,3
+neg,val,710,NEG-C004856,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,[M-H]-,542063,542065,446.06086,95,20.0,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,7
+neg,val,711,NEG-C004859,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,[M-H]-,527512,527514,346.08964,6,30.0,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,12
+neg,val,712,NEG-C004866,CCOC(=O)C1C(=O)C(=O)Nc2ccccc21,[M-H]-,23313,23315,232.06153,9,20.0,CCOC(=O)C1C(=O)C(=O)Nc2ccccc21,4
+neg,val,713,NEG-C004870,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,[M-H]-,192373,192375,319.14857,3,20.0,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,2
+neg,val,714,NEG-C004873,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,[M-H]-,189377,189379,385.09943,47,20.0,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,4
+neg,val,715,NEG-C004874,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,[M-H]-,235080,235082,397.14388,14,30.0,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,7
+neg,val,716,NEG-C004890,CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C,[M-H]-,188851,188853,393.12382,11,20.0,CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C,4
+neg,val,717,NEG-C004894,CCOC(=O)CNC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,[M-H]-,102029,102031,341.09097,29,20.0,CCOC(=O)CNC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,4
+neg,val,718,NEG-C004896,CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC,[M-H]-,457124,457126,352.03189,9,20.0,CCOC(=O)COc1c(OC)cc(/C=C2/SC(=S)NC2=O)cc1,4
+neg,val,719,NEG-C004897,CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1,[M-H]-,353085,353087,525.06594,5,20.0,CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(cc(C)c(Cl)c3Cl)n2C)cc1,7
+neg,val,720,NEG-C004898,CCOC(=O)Cc1cc(O)cc(O)c1C(C)=O,[M-H]-,27217,27219,237.07685,44,60.0,CCOC(=O)Cc1cc(O)cc(O)c1C(C)=O,7
+neg,val,721,NEG-C004907,CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,[M-H]-,101019,101021,317.12553,13,30.0,CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,7
+neg,val,722,NEG-C004908,CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F,[M-H]-,36099,36101,355.05229,78,20.0,CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F,4
+neg,val,723,NEG-C004909,CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1,[M-H]-,79165,79167,299.16125,24,45.0,CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1,7
+neg,val,724,NEG-C004912,CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(OC)c1,[M-H]-,292834,292836,387.15616,87,20.0,CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cc(OC)ccc1,7
+neg,val,725,NEG-C004924,CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1,[M-H]-,433644,433646,267.95105,27,20.0,CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1,7
+neg,val,726,NEG-C004930,CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,[M-H]-,93932,93934,367.04279,6,20.0,CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,4
+neg,val,727,NEG-C004931,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,538584,538586,387.10854,11,30.0,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,7
+neg,val,728,NEG-C004938,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,[M-H]-,379872,379874,437.2082,21,60.0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,15
+neg,val,729,NEG-C004939,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,[M-H]-,360062,360064,415.22385,33,60.0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,15
+neg,val,730,NEG-C004944,CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,[M-H]-,398509,398511,547.13503,12,20.0,CCOC(=O)[C@H](Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2,7
+neg,val,731,NEG-C004947,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,[M-H]-,484752,484754,391.18746,26,20.0,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,4
+neg,val,732,NEG-C004949,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C,[M-H]-,389202,389204,480.26163,9,60.0,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C,3
+neg,val,733,NEG-C004969,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,[M-H]-,369772,369774,498.18166,11,20.0,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,5
+neg,val,734,NEG-C004970,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,[M-H]-,344495,344497,446.17552,92,20.0,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,5
+neg,val,735,NEG-C004985,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,[M-H]-,134845,134847,333.07369,50,20.0,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,7
+neg,val,736,NEG-C004986,CCOC(=O)c1c(NCc2ccc(C)cc2)c2ccc(Cl)cc2[nH]c1=O,[M-H]-,279187,279189,369.10114,9,60.0,CCOC(=O)c1c(NCc2ccc(C)cc2)c2c(cc(Cl)cc2)[nH]c1=O,4
+neg,val,737,NEG-C004989,CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C,[M-H]-,132896,132898,302.1034,8,60.0,CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C,4
+neg,val,738,NEG-C005001,CCOC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O,[M-H]-,342725,342727,368.18673,18,45.0,CCOC(=O)c1c(O)ccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)c1,4
+neg,val,739,NEG-C005011,CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1,[M-H]-,88930,88932,305.06668,42,20.0,CCOC(=O)c1ccc(CC(=O)c2c(O)c(O)c(O)cc2)o1,7
+neg,val,740,NEG-C005013,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,[M-H]-,357319,357321,396.18165,6,20.0,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,5
+neg,val,741,NEG-C005014,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,[M-H]-,244352,244354,322.10848,8,60.0,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,7
+neg,val,742,NEG-C005023,CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,[M-H]-,283318,283320,363.14627,11,20.0,CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,7
+neg,val,743,NEG-C005032,CCOC(=O)c1ccc(O)c(O)c1,[M-H]-,439778,439780,181.05063,37,20.0,CCOC(=O)c1cc(O)c(O)cc1,7
+neg,val,744,NEG-C005033,CCOC(=O)c1ccc(O)cc1,[M-H]-,439770,439772,165.05572,9,30.0,CCOC(=O)c1ccc(O)cc1,4
+neg,val,745,NEG-C005041,CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1,[M-H]-,132791,132793,318.08055,18,20.0,CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1,7
+neg,val,746,NEG-C005047,CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21,[M-H]-,374016,374018,475.14232,32,60.0,CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21,7
+neg,val,747,NEG-C005069,CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1,[M-H]-,356885,356887,408.19288,3,60.0,CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1,3
+neg,val,748,NEG-C005077,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,[M-H]-,329838,329840,474.0629,18,60.0,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,9
+neg,val,749,NEG-C005087,CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,[M-H]-,16123,16125,341.0496,30,60.0,CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,7
+neg,val,750,NEG-C005092,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C,[M-H]-,178167,178169,348.09112,18,60.0,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C,7
+neg,val,751,NEG-C005104,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1,[M-H]-,515128,515130,382.07472,25,45.0,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,4
+neg,val,752,NEG-C005105,CCOC1(C(=O)O)CCOC1,[M-H]-,431769,431771,159.06628,7,20.0,CCOC1(C(=O)O)CCOC1,3
+neg,val,753,NEG-C005116,CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C,[M-H]-,77025,77027,342.09516,22,30.0,CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C,12
+neg,val,754,NEG-C005133,CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,[M-H]-,294177,294179,407.117,8,60.0,CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,7
+neg,val,755,NEG-C005134,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,[M-H]-,379727,379729,438.17445,13,30.0,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,4
+neg,val,756,NEG-C005136,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,[M-H]-,315345,315347,443.11455,13,20.0,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1cc(C)c(OCC(=O)O)cc1,7
+neg,val,757,NEG-C005148,CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1,[M-H]-,303877,303879,471.00196,14,45.0,CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1,4
+neg,val,758,NEG-C005149,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C,[M-H]-,259279,259281,341.15068,150,20.0,CCOc1c(OC(C)C)ccc(/C=N/Nc2ccccc2C(=O)O)c1,4
+neg,val,759,NEG-C005161,CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F,[M-H]-,352233,352235,437.16306,23,20.0,CCOc1c(OCc2ccccc2F)ccc(C2C(C(=O)OC)=C(C)Nc3ncnn32)c1,7
+neg,val,760,NEG-C005166,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,[M-H]-,395730,395732,451.26023,15,20.0,CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1,15
+neg,val,761,NEG-C005182,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2,[M-H]-,474089,474091,344.11396,56,20.0,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,7
+neg,val,762,NEG-C005187,CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,[M-H]-,253019,253021,339.13503,19,45.0,CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,7
+neg,val,763,NEG-C005205,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1,[M-H]-,487002,487004,398.12769,6,20.0,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,4
+neg,val,764,NEG-C005207,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,[M-H]-,385063,385065,413.18707,48,20.0,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,4
+neg,val,765,NEG-C005219,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,[M-H]-,526325,526327,336.1275,4,20.0,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,4
+neg,val,766,NEG-C005236,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,[M-H]-,221536,221538,342.14593,12,20.0,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,7
+neg,val,767,NEG-C005237,CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC,[M-H]-,175588,175590,312.13537,7,60.0,CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC,4
+neg,val,768,NEG-C005240,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,[M-H]-,181047,181049,311.15135,10,20.0,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,4
+neg,val,769,NEG-C005246,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,[M-H]-,483229,483231,337.15577,9,30.0,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,4
+neg,val,770,NEG-C005261,CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,[M-H]-,131066,131068,330.09179,50,45.0,CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,4
+neg,val,771,NEG-C005271,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1,[M-H]-,366241,366243,483.12631,25,20.0,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1,4
+neg,val,772,NEG-C005283,CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,[M-H]-,128056,128058,327.09212,19,60.0,CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,4
+neg,val,773,NEG-C005313,CCOc1ccc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1F,[M-H]-,263880,263882,380.13373,13,20.0,CCOc1c(F)cc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1,7
+neg,val,774,NEG-C005314,CCOc1ccc(S(=O)(=O)NCC(O)(c2ccco2)C2CC2)cc1F,[M-H]-,179610,179612,368.09735,31,60.0,CCOc1ccc(S(=O)(=O)NCC(O)(c2ccco2)C2CC2)cc1F,7
+neg,val,775,NEG-C005325,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,[M-H]-,180588,180590,395.07409,16,45.0,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,7
+neg,val,776,NEG-C005327,CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C,[M-H]-,131075,131077,330.09179,150,20.0,CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C,7
+neg,val,777,NEG-C005328,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,[M-H]-,457650,457652,331.08704,97,20.0,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,7
+neg,val,778,NEG-C005337,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,[M-H]-,553375,553377,483.19255,93,20.0,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,7
+neg,val,779,NEG-C005339,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,[M-H]-,313337,313339,413.11767,7,20.0,CCOc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2cc1,9
+neg,val,780,NEG-C005342,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1,[M-H]-,365476,365478,403.16633,11,20.0,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1,3
+neg,val,781,NEG-C005350,CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1,[M-H]-,108390,108392,306.12817,22,20.0,CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2,12
+neg,val,782,NEG-C005354,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1,[M-H]-,542141,542143,365.15068,17,20.0,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,4
+neg,val,783,NEG-C005362,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1,[M-H]-,177299,177301,324.1466,32,20.0,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1,7
+neg,val,784,NEG-C005374,CCOc1cccc2c1OCC(C(=O)O)C2,[M-H]-,27189,27191,221.08193,15,20.0,CCOc1cccc2c1OCC(C(=O)O)C2,4
+neg,val,785,NEG-C005379,CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1,[M-H]-,175594,175596,312.13537,7,15.0,CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1,4
+neg,val,786,NEG-C005380,CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C,[M-H]-,280054,280056,332.14045,29,20.0,CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C,7
+neg,val,787,NEG-C005386,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,[M-H]-,339648,339650,394.17723,26,60.0,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,7
+neg,val,788,NEG-C005402,CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,[M-H]-,352469,352471,436.13365,131,20.0,CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,7
+neg,val,789,NEG-C005405,CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1,[M-H]-,340228,340230,418.1997,23,60.0,CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1,7
+neg,val,790,NEG-C005410,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,[M-H]-,377213,377215,417.18198,23,60.0,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,7
+neg,val,791,NEG-C005411,CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,[M-H]-,330634,330636,420.10235,20,60.0,CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,7
+neg,val,792,NEG-C005412,CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1,[M-H]-,217973,217975,359.1071,48,60.0,CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1,7
+neg,val,793,NEG-C005418,CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,[M-H]-,373374,373376,511.09901,30,60.0,CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1,7
+neg,val,794,NEG-C005422,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,[M-H]-,468145,468147,329.1143,13,30.0,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,7
+neg,val,795,NEG-C005429,CCOc1nc2ccc(C(=O)NCC3CCCO3)cc2[nH]1,[M-H]-,103123,103125,288.13537,13,30.0,CCOc1nc2c(cc(C(=O)NCC3CCCO3)cc2)[nH]1,4
+neg,val,796,NEG-C005454,CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21,[M-H]-,292777,292779,403.13332,6,60.0,CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21,4
+neg,val,797,NEG-C005456,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,[M-H]-,478768,478770,411.09957,36,20.0,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,7
+neg,val,798,NEG-C005472,CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1,[M-H]-,171723,171725,345.09145,64,20.0,CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1,5
+neg,val,799,NEG-C005478,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,[M-H]-,546719,546721,530.02129,3,30.0,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,7
+neg,val,800,NEG-C005483,CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2s1,[M-H]-,171851,171853,441.02542,32,45.0,CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2s1,5
+neg,val,801,NEG-C005491,CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1,[M-H]-,164885,164887,327.06313,94,20.0,CCSc1cccc(C(=O)Nc2cc3c(cc2)nc(C)s3)c1,15
+neg,val,802,NEG-C005506,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,[M-H]-,475099,475101,498.04036,34,20.0,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,5
+neg,val,803,NEG-C005515,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O,[M-H]-,152969,152971,335.17248,19,45.0,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O,4
+neg,val,804,NEG-C005522,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,[M-H]-,270961,270963,332.18673,25,20.0,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O,4
+neg,val,805,NEG-C005531,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,[M-H]-,458863,458865,273.12447,36,20.0,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,4
+neg,val,806,NEG-C005532,CC[C@@H](C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,[M-H]-,142463,142465,287.14012,20,20.0,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,3
+neg,val,807,NEG-C005535,CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O,[M-H]-,459272,459274,320.10744,28,20.0,CC[C@@H](C)[C@H](NC(=O)c1c(C)nc(-n2cccc2)s1)C(=O)O,4
+neg,val,808,NEG-C005540,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,[M-H]-,315974,315976,396.1565,21,20.0,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,4
+neg,val,809,NEG-C005544,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F,[M-H]-,419643,419645,867.33799,55,20.0,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3c(nc4cc(OC)ccc4n3)O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F,7
+neg,val,810,NEG-C005547,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,[M-H]-,352545,352547,420.1565,20,20.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4,12
+neg,val,811,NEG-C005549,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,[M-H]-,275568,275570,363.09865,48,20.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(cc4cc(O)ccc4n3)Cn1c2=O,3
+neg,val,812,NEG-C005550,CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,[M-H]-,289229,289231,320.17684,9,60.0,CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2c1cn[nH]2,4
+neg,val,813,NEG-C005560,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O,[M-H]-,419736,419738,777.43048,3,20.0,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O,0
+neg,val,814,NEG-C005564,CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC,[M-H]-,383048,383050,544.31743,13,60.0,CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC,4
+neg,val,815,NEG-C005566,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,[M-H]-,554314,554316,710.38426,112,20.0,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,7
+neg,val,816,NEG-C005571,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C,[M-H]-,401554,401556,613.40427,17,60.0,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C,4
+neg,val,817,NEG-C005578,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,422985,422987,929.5003,6,60.0,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,3
+neg,val,818,NEG-C005584,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O,[M-H]-,425857,425859,1186.5936,45,20.0,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O,4
+neg,val,819,NEG-C005586,CC[C@H](C)[C@H](NC(=O)c1cnn(-c2cccnc2)c1)C(=O)O,[M-H]-,100540,100542,301.13061,23,60.0,CC[C@H](C)[C@H](NC(=O)c1cn(-c2cnccc2)nc1)C(=O)O,7
+neg,val,820,NEG-C005594,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[M-H]-,374408,374410,381.16085,5,20.0,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,7
+neg,val,821,NEG-C005596,CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1,[M-H]-,348140,348142,414.13718,33,20.0,CC[C@H](Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1,7
+neg,val,822,NEG-C005608,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C,[M-H]-,459624,459626,287.15135,8,20.0,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,4
+neg,val,823,NEG-C005623,CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O,[M-H]-,153569,153571,322.17723,42,60.0,CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O,4
+neg,val,824,NEG-C005630,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,[M-H]-,112782,112784,324.12098,5,20.0,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,7
+neg,val,825,NEG-C005645,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,[M-H]-,480987,480989,380.15372,29,60.0,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,7
+neg,val,826,NEG-C005650,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,[M-H]-,556836,556838,1055.41794,10,20.0,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,7
+neg,val,827,NEG-C005651,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,[M-H]-,241452,241454,308.10923,22,60.0,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,7
+neg,val,828,NEG-C005658,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,[M-H]-,403353,403355,515.2527,15,20.0,CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1,7
+neg,val,829,NEG-C005663,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,[M-H]-,136914,136916,317.11746,5,20.0,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,4
+neg,val,830,NEG-C005667,CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,[M-H]-,375881,375883,463.15107,6,30.0,CCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2C,7
+neg,val,831,NEG-C005678,CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12,[M-H]-,172334,172336,341.10777,5,60.0,CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12,4
+neg,val,832,NEG-C005681,CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1,[M-H]-,94405,94407,295.13128,18,20.0,CCc1cc(C(=O)NCc2c(-n3ccnc3)nccc2)n[nH]1,7
+neg,val,833,NEG-C005685,CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1,[M-H]-,27590,27592,232.10915,17,20.0,CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1,7
+neg,val,834,NEG-C005691,CCc1cc(CNC(=O)NC2CCN(C3CCCC3)CC2)[nH]n1,[M-H]-,197505,197507,318.22994,16,20.0,CCc1n[nH]c(CNC(=O)NC2CCN(C3CCCC3)CC2)c1,2
+neg,val,835,NEG-C005694,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,[M-H]-,108929,108931,270.17242,17,20.0,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,7
+neg,val,836,NEG-C005698,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1,[M-H]-,475416,475418,309.17208,3,60.0,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,3
+neg,val,837,NEG-C005715,CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,353052,353054,408.14526,39,20.0,CCc1cc2c(cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)oc(=O)cc2C,4
+neg,val,838,NEG-C005725,CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2ccccn2)CC1)CC(C)(C)CC3=O,[M-H]-,380026,380028,465.19659,4,20.0,CCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccn3)CC1)[nH]c1c2C(=O)CC(C)(C)C1,5
+neg,val,839,NEG-C005747,CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1,[M-H]-,231603,231605,343.17757,9,60.0,CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1,7
+neg,val,840,NEG-C005769,CCc1ccc(O)c(C(=O)N2CCC(NC(=O)C3CC3)CC2)c1,[M-H]-,230751,230753,315.17142,6,20.0,CCc1cc(C(=O)N2CCC(NC(=O)C3CC3)CC2)c(O)cc1,7
+neg,val,841,NEG-C005779,CCc1ccc(OCCS(=O)(=O)Nc2cccc(C)c2C)cc1,[M-H]-,229775,229777,332.13259,14,20.0,CCc1ccc(OCCS(=O)(=O)Nc2cccc(C)c2C)cc1,4
+neg,val,842,NEG-C005790,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,[M-H]-,185705,185707,302.13978,12,20.0,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,4
+neg,val,843,NEG-C005795,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,[M-H]-,293340,293342,399.14964,61,20.0,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,4
+neg,val,844,NEG-C005814,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,[M-H]-,185450,185452,286.14487,13,60.0,CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1,12
+neg,val,845,NEG-C005821,CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O,[M-H]-,139883,139885,312.1466,21,20.0,CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O,7
+neg,val,846,NEG-C005822,CCc1ccccc1N1CC(C(=O)O)CC1=O,[M-H]-,44095,44097,232.09792,13,60.0,CCc1ccccc1N1CC(C(=O)O)CC1=O,7
+neg,val,847,NEG-C005823,CCc1ccccc1NC(=NS(=O)(=O)c1ccccc1)C(F)(F)F,[M-H]-,123112,123114,355.07336,6,20.0,CCc1ccccc1NC(=NS(=O)(=O)c1ccccc1)C(F)(F)F,7
+neg,val,848,NEG-C005831,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,[M-H]-,396144,396146,482.24829,41,20.0,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,6
+neg,val,849,NEG-C005832,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,[M-H]-,330830,330832,328.1343,16,20.0,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,4
+neg,val,850,NEG-C005840,CCc1cccnc1CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,[M-H]-,180370,180372,347.1071,7,20.0,CCc1c(CNS(=O)(=O)c2c(C)c(C)cc(C(=O)O)c2)nccc1,7
+neg,val,851,NEG-C005855,CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1,[M-H]-,120358,120360,399.01127,7,45.0,CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1,5
+neg,val,852,NEG-C005859,CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1,[M-H]-,143208,143210,283.15643,5,20.0,CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1,6
+neg,val,853,NEG-C005862,CCc1nc(-n2cccc2)sc1C(=O)O,[M-H]-,453,455,221.03902,20,20.0,CCc1c(C(=O)O)sc(-n2cccc2)n1,4
+neg,val,854,NEG-C005867,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,[M-H]-,404436,404438,551.34636,3,20.0,CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1,0
+neg,val,855,NEG-C005874,CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C,[M-H]-,133864,133866,335.13251,9,20.0,CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C,7
+neg,val,856,NEG-C005877,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,[M-H]-,133937,133939,347.14374,31,60.0,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,5
+neg,val,857,NEG-C005888,CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C,[M-H]-,312938,312940,317.16594,3,20.0,CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C,4
+neg,val,858,NEG-C005890,CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1,[M-H]-,262730,262732,336.18298,24,20.0,CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1,7
+neg,val,859,NEG-C005892,CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C,[M-H]-,164239,164241,328.09253,10,20.0,CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C,2
+neg,val,860,NEG-C005902,CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F,[M-H]-,76594,76596,327.12965,9,20.0,CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F,4
+neg,val,861,NEG-C005911,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12,[M-H]-,177130,177132,324.1466,8,20.0,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4c3c(O)ccc4)c12,7
+neg,val,862,NEG-C005920,CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2,[M-H]-,143584,143586,315.14626,14,20.0,CCc1nn(C)cc1NC(=O)Nc1cc2c(cc1)OC(C)(C)O2,7
+neg,val,863,NEG-C005921,CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C,[M-H]-,18093,18095,282.10302,23,45.0,CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C,7
+neg,val,864,NEG-C005930,CCc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2)o1,[M-H]-,203003,203005,389.08222,14,30.0,CCc1nnc(-c2cn(CC(=O)NCc3cc(Cl)c(F)cc3)c(=O)cc2)o1,6
+neg,val,865,NEG-C005937,CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1,[M-H]-,98334,98336,338.07355,5,20.0,CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1,7
+neg,val,866,NEG-C005939,CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1,[M-H]-,247567,247569,393.11392,4,20.0,CCc1nnc(NC(=O)COc2c(-n3nc4ccccc4n3)cc(C)cc2)s1,4
+neg,val,867,NEG-C005940,CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1,[M-H]-,440277,440279,331.97737,22,20.0,CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1,4
+neg,val,868,NEG-C005941,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1,[M-H]-,333515,333517,498.0943,37,20.0,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1,7
+neg,val,869,NEG-C005951,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,[M-H]-,59068,59070,335.0375,77,20.0,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,5
+neg,val,870,NEG-C005966,CCc1nocc1CN(C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,[M-H]-,135657,135659,313.13061,70,45.0,CCc1nocc1CN(C)C(=O)c1cc2c(cc1)[nH]c(=O)n2C,4
+neg,val,871,NEG-C005967,CCc1nocc1CN(C)C(=O)c1ccc2c(C)cc(=O)[nH]c2c1,[M-H]-,213552,213554,324.13537,32,20.0,CCc1nocc1CN(C)C(=O)c1cc2c(cc1)c(C)cc(=O)[nH]2,4
+neg,val,872,NEG-C005968,CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1,[M-H]-,113123,113125,348.1612,13,20.0,CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1,4
+neg,val,873,NEG-C005978,CCc1onc(C)c1NS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1,[M-H]-,63034,63036,373.02666,20,15.0,CCc1c(NS(=O)(=O)c2cc(Cl)c(OCC(=O)O)cc2)c(C)no1,4
+neg,val,874,NEG-C005979,CCc1oncc1C(=O)O,[M-H]-,557614,557616,140.03532,8,60.0,CCc1c(C(=O)O)cno1,4
+neg,val,875,NEG-C005983,CCc1sc(C(=O)O)cc1Br,[M-H]-,501396,501398,232.92774,9,15.0,CCc1c(Br)cc(C(=O)O)s1,4
+neg,val,876,NEG-C005990,CCn1c(=O)[nH]c2cc(C(=O)Nc3cnn(Cc4cccnc4)c3)ccc2c1=O,[M-H]-,278579,278581,389.13676,4,20.0,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3cn(Cc4cnccc4)nc3)c2)c1=O,7
+neg,val,877,NEG-C005993,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,[M-H]-,362667,362669,508.07899,12,20.0,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,4
+neg,val,878,NEG-C005996,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2cc(F)ccc2OC)c1=O,[M-H]-,312744,312746,398.15216,7,60.0,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2c(OC)ccc(F)c2)c1=O,4
+neg,val,879,NEG-C005997,CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21,[M-H]-,257127,257129,350.16225,72,20.0,CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21,7
+neg,val,880,NEG-C006006,CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1,[M-H]-,310791,310793,487.10278,10,60.0,CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1,4
+neg,val,881,NEG-C006010,CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,[M-H]-,304791,304793,519.0864,4,60.0,CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(O[C@@H](C)C(F)(F)F)c2)c1=O,7
+neg,val,882,NEG-C006016,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,[M-H]-,386039,386041,456.18635,6,20.0,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,2
+neg,val,883,NEG-C006024,CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1,[M-H]-,336850,336852,496.10534,10,60.0,CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1,7
+neg,val,884,NEG-C006028,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O,[M-H]-,469641,469643,355.15241,7,20.0,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,4
+neg,val,885,NEG-C006031,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,[M-H]-,205168,205170,347.10844,16,60.0,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,7
+neg,val,886,NEG-C006046,CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,[M-H]-,224006,224008,346.15724,8,60.0,CCn1cc(C(=O)O)c(=O)c2c1cc(NC1CCCCC1)c(F)c2N,4
+neg,val,887,NEG-C006057,CCn1cc(Cl)cc1C(=O)N[C@@H](C(=O)O)C(C)C,[M-H]-,30070,30072,271.08549,11,30.0,CCn1cc(Cl)cc1C(=O)N[C@@H](C(=O)O)C(C)C,4
+neg,val,888,NEG-C006059,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1,[M-H]-,518776,518778,324.15783,10,60.0,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,7
+neg,val,889,NEG-C006061,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,[M-H]-,528559,528561,344.12161,12,60.0,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,7
+neg,val,890,NEG-C006065,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,[M-H]-,506282,506284,316.09727,49,20.0,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,4
+neg,val,891,NEG-C006072,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,[M-H]-,342364,342366,392.2092,3,20.0,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,2
+neg,val,892,NEG-C006080,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,[M-H]-,55371,55373,299.08623,7,20.0,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,7
+neg,val,893,NEG-C006086,CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC1,[M-H]-,295373,295375,366.19355,9,20.0,CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3c2cc(OC)cc3)CC1,4
+neg,val,894,NEG-C006091,CCn1nc(C(=O)O)ccc1=O,[M-H]-,433870,433872,167.04622,7,20.0,CCn1nc(C(=O)O)ccc1=O,3
+neg,val,895,NEG-C006100,CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C,[M-H]-,51773,51775,323.12957,96,20.0,CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C,4
+neg,val,896,NEG-C006111,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,[M-H]-,386510,386512,499.22116,47,45.0,CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NC)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12,4
+neg,val,897,NEG-C006114,CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,[M-H]-,376918,376920,486.18953,73,20.0,CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)O)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12,4
+neg,val,898,NEG-C006115,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,[M-H]-,265999,266001,367.1888,72,20.0,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,4
+neg,val,899,NEG-C006128,CCn1ncc2ccc(NC(=O)N3CCCC3C3CCOCC3)cc21,[M-H]-,268916,268918,341.1983,9,20.0,CCn1ncc2c1cc(NC(=O)N1CCCC1C1CCOCC1)cc2,4
+neg,val,900,NEG-C006144,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,[M-H]-,513021,513023,312.11021,8,30.0,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,4
+neg,val,901,NEG-C006149,CCn1nnnc1-c1cccc(NC(=O)N2CCC(C3CC3)C2)c1,[M-H]-,188901,188903,325.17823,29,60.0,CCn1nnnc1-c1cc(NC(=O)N2CCC(C3CC3)C2)ccc1,7
+neg,val,902,NEG-C006151,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,[M-H]-,170367,170369,342.11271,3,60.0,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,3
+neg,val,903,NEG-C006156,CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1,[M-H]-,301037,301039,357.2296,20,60.0,CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1,4
+neg,val,904,NEG-C006163,CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1,[M-H]-,52812,52814,269.15068,29,45.0,CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1,4
+neg,val,905,NEG-C006164,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,[M-H]-,506431,506433,262.14601,3,60.0,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,7
+neg,val,906,NEG-C006171,CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1,[M-H]-,276685,276687,330.1248,9,60.0,CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1,6
+neg,val,907,NEG-C006177,CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1,[M-H]-,254401,254403,347.16258,15,20.0,CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1,4
+neg,val,908,NEG-C006178,CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1,[M-H]-,76078,76080,287.16258,11,20.0,CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1,7
+neg,val,909,NEG-C006180,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,[M-H]-,451250,451252,344.05221,14,60.0,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,4
+neg,val,910,NEG-C006186,CN(C)C(=O)C1CCCN1C(=O)c1cccc2[nH]c(=O)[nH]c12,[M-H]-,100534,100536,301.13061,6,20.0,CN(C)C(=O)C1CCCN1C(=O)c1c2[nH]c(=O)[nH]c2ccc1,3
+neg,val,911,NEG-C006187,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,[M-H]-,385593,385595,513.10789,16,30.0,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,7
+neg,val,912,NEG-C006193,CN(C)C(=O)Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,[M-H]-,278157,278159,345.1357,3,20.0,CN(C)C(=O)Cc1ccc(Nc2c3oc4ccccc4c3ncn2)cc1,1
+neg,val,913,NEG-C006208,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2,[M-H]-,217195,217197,327.11727,17,60.0,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2,7
+neg,val,914,NEG-C006210,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1,[M-H]-,408737,408739,568.24779,28,60.0,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1,7
+neg,val,915,NEG-C006232,CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1,[M-H]-,414868,414870,668.1807,54,20.0,CN(C)CC#Cc1cc(F)c(OCCCc2c(C(=O)O)nc(N3CCc4c(C3)c(C(=O)Nc3nc5ccccc5s3)ccc4)s2)cc1,4
+neg,val,916,NEG-C006240,CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,[M-H]-,137112,137114,329.1287,12,20.0,CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,3
+neg,val,917,NEG-C006243,CN(C)CCCn1cnc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21,[M-H]-,339935,339937,374.19863,3,60.0,CN(C)CCCn1cnc2c1ccc(NC(=O)Cc1c[nH]c3ccccc13)c2,3
+neg,val,918,NEG-C006248,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-],[M-H]-,411185,411187,638.24763,3,60.0,CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1,3
+neg,val,919,NEG-C006273,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1,[M-H]-,535844,535846,374.15439,16,20.0,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,4
+neg,val,920,NEG-C006279,CN(C)S(=O)(=O)c1ccccc1C(=O)O,[M-H]-,440740,440742,228.0336,8,45.0,CN(C)S(=O)(=O)c1ccccc1C(=O)O,7
+neg,val,921,NEG-C006292,CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)ncn1,[M-H]-,270745,270747,384.21535,10,60.0,CN(C)c1ncnc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)c1,4
+neg,val,922,NEG-C006302,CN(C)c1ccc(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]-,357049,357051,456.17762,52,20.0,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)cc1,4
+neg,val,923,NEG-C006321,CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,[M-H]-,179066,179068,430.11662,32,20.0,CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,5
+neg,val,924,NEG-C006326,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,[M-H]-,67307,67309,319.08704,25,60.0,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,4
+neg,val,925,NEG-C006329,CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1,[M-H]-,299574,299576,383.2201,14,45.0,CN(C)c1nn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)cn1,4
+neg,val,926,NEG-C006331,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,[M-H]-,84139,84141,315.0445,17,20.0,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,4
+neg,val,927,NEG-C006341,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1,[M-H]-,193390,193392,347.17248,3,20.0,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cn(C)nc1,7
+neg,val,928,NEG-C006342,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F,[M-H]-,182640,182642,335.14126,9,60.0,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F,7
+neg,val,929,NEG-C006345,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1,[M-H]-,318452,318454,411.14964,27,45.0,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2,7
+neg,val,930,NEG-C006358,CN(CC(=O)O)S(=O)(=O)c1cccnc1,[M-H]-,435160,435162,229.02885,16,30.0,CN(CC(=O)O)S(=O)(=O)c1cnccc1,7
+neg,val,931,NEG-C006374,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl,[M-H]-,447873,447875,256.03821,14,20.0,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,4
+neg,val,932,NEG-C006378,CN(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1F,[M-H]-,1126,1128,294.00086,18,20.0,CN(CCC(=O)O)S(=O)(=O)c1c(F)cc(Cl)cc1,7
+neg,val,933,NEG-C006382,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1,[M-H]-,530404,530406,310.1561,16,20.0,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,15
+neg,val,934,NEG-C006383,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,[M-H]-,415178,415180,596.32423,3,60.0,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,10
+neg,val,935,NEG-C006397,CN(CCn1cccn1)C(C(=O)O)c1ccccc1,[M-H]-,68651,68653,258.1248,7,20.0,CN(CCn1cccn1)C(C(=O)O)c1ccccc1,4
+neg,val,936,NEG-C006409,CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1,[M-H]-,87813,87815,322.05548,40,30.0,CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1,4
+neg,val,937,NEG-C006411,CN(Cc1cccc(O)c1)C(=O)C1CC1c1ccccc1OC(F)(F)F,[M-H]-,245408,245410,364.1166,14,20.0,CN(Cc1cc(O)ccc1)C(=O)C1CC1c1ccccc1OC(F)(F)F,7
+neg,val,938,NEG-C006412,CN(Cc1cccc(O)c1)C(=O)C1CCc2cnn(C)c2C1,[M-H]-,182908,182910,298.1561,36,20.0,CN(Cc1cc(O)ccc1)C(=O)C1CCc2c(C1)n(C)nc2,4
+neg,val,939,NEG-C006415,CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1,[M-H]-,288637,288639,417.06417,5,20.0,CN(Cc1ccccc1)C(=S)NC(=O)c1cc(Br)c(C(C)(C)C)cc1,3
+neg,val,940,NEG-C006416,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,[M-H]-,479157,479159,304.14554,9,60.0,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,4
+neg,val,941,NEG-C006429,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O,[M-H]-,467960,467962,329.09654,9,20.0,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,3
+neg,val,942,NEG-C006431,CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1cnccn1,[M-H]-,86180,86182,294.09965,15,60.0,CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1nccnc1,4
+neg,val,943,NEG-C006438,CN(c1cc(C(=O)O)ccn1)C1CCCC1,[M-H]-,29143,29145,219.1139,4,20.0,CN(c1nccc(C(=O)O)c1)C1CCCC1,2
+neg,val,944,NEG-C006453,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,[M-H]-,515654,515656,339.07666,18,20.0,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,3
+neg,val,945,NEG-C006457,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,[M-H]-,33128,33130,330.10639,5,15.0,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,12
+neg,val,946,NEG-C006460,CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21,[M-H]-,217666,217668,343.11219,26,20.0,CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21,4
+neg,val,947,NEG-C006461,CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,[M-H]-,40621,40623,258.07066,15,60.0,CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,4
+neg,val,948,NEG-C006478,CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O,[M-H]-,61714,61716,273.08808,14,45.0,CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O,4
+neg,val,949,NEG-C006479,CN1C(=O)CCC1CC(=O)O,[M-H]-,431450,431452,156.06662,8,20.0,CN1C(=O)CCC1CC(=O)O,3
+neg,val,950,NEG-C006483,CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21,[M-H]-,256269,256271,338.15102,17,20.0,CN1C(=O)CCc2c1ccc(NC(=O)NCC(O)c1ccccc1)c2,4
+neg,val,951,NEG-C006487,CN1C(=O)CCc2cc(NS(=O)(=O)c3cc(F)cc(F)c3)ccc21,[M-H]-,120375,120377,351.06204,16,60.0,CN1C(=O)CCc2c1ccc(NS(=O)(=O)c1cc(F)cc(F)c1)c2,7
+neg,val,952,NEG-C006499,CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2,[M-H]-,17447,17449,239.10373,26,20.0,CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2,7
+neg,val,953,NEG-C006506,CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O,[M-H]-,174570,174572,383.13365,12,45.0,CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O,7
+neg,val,954,NEG-C006517,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,[M-H]-,277613,277615,430.08784,31,20.0,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,4
+neg,val,955,NEG-C006518,CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23,[M-H]-,275598,275600,395.07072,14,20.0,CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23,7
+neg,val,956,NEG-C006525,CN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])cc1,[M-H]-,86075,86077,282.08841,8,60.0,CN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])cc1,7
+neg,val,957,NEG-C006529,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,[M-H]-,506766,506768,336.01182,17,20.0,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,12
+neg,val,958,NEG-C006532,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,[M-H]-,187593,187595,297.17208,6,60.0,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,4
+neg,val,959,NEG-C006535,CN1CC(C(=O)O)c2ccccc2C1=O,[M-H]-,11993,11995,204.06662,9,15.0,CN1CC(C(=O)O)c2ccccc2C1=O,3
+neg,val,960,NEG-C006539,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,[M-H]-,550145,550147,415.12188,28,30.0,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,4
+neg,val,961,NEG-C006548,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,[M-H]-,149497,149499,349.13399,4,20.0,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,0
+neg,val,962,NEG-C006557,CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,[M-H]-,253493,253495,319.15643,9,20.0,CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,4
+neg,val,963,NEG-C006558,CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1,[M-H]-,182176,182178,331.13311,10,60.0,CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1,7
+neg,val,964,NEG-C006562,CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21,[M-H]-,106007,106009,323.1071,26,45.0,CN1CCCc2c1cc(S(=O)(=O)NC(=O)C1(C)COC1)cc2,7
+neg,val,965,NEG-C006578,CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1,[M-H]-,340259,340261,430.21093,31,20.0,CN1CCN(Cc2ccc(NC(=O)c3c(Nc4c5cc[nH]c5ncn4)cn[nH]3)cc2)CC1,4
+neg,val,966,NEG-C006580,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,[M-H]-,511677,511679,342.16053,15,20.0,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,7
+neg,val,967,NEG-C006588,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,[M-H]-,350664,350666,440.17037,9,60.0,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,3
+neg,val,968,NEG-C006599,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(S(N)(=O)=O)cc6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,376911,376913,486.17177,6,60.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(S(N)(=O)=O)cc2)[nH]4)[nH]3)CC1,3
+neg,val,969,NEG-C006611,CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O,[M-H]-,308242,308244,396.13651,13,30.0,CN1CCOc2c(cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2)C1=O,7
+neg,val,970,NEG-C006640,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,[M-H]-,453647,453649,335.06196,10,15.0,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,7
+neg,val,971,NEG-C006642,CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,[M-H]-,319381,319383,435.11508,22,20.0,CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O,15
+neg,val,972,NEG-C006645,CN=C(N)NCCC[C@H](N)C(=O)O,[M-H]-,432064,432066,187.12005,32,20.0,CN=C(N)NCCC[C@H](N)C(=O)O,7
+neg,val,973,NEG-C006648,CN=C(NC)NCCC[C@H](N)C(=O)O,[M-H]-,436578,436580,201.1357,3,60.0,CN=C(NC)NCCC[C@H](N)C(=O)O,4
+neg,val,974,NEG-C006651,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,[M-H]-,63320,63322,342.07294,6,60.0,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,7
+neg,val,975,NEG-C006653,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,[M-H]-,506405,506407,334.09007,6,20.0,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,7
+neg,val,976,NEG-C006654,CN=S1(=O)CCC2(CC1)CN(C(=O)c1nc[nH]c1C(C)(C)C)CCO2,[M-H]-,197286,197288,367.18094,7,45.0,CN=S1(=O)CCC2(CC1)CN(C(=O)c1c(C(C)(C)C)[nH]cn1)CCO2,7
+neg,val,977,NEG-C006664,CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1,[M-H]-,100017,100019,285.1357,64,20.0,CNC(=O)C1CCCC1NC(=O)c1nc2c(cc1)[nH]cc2,7
+neg,val,978,NEG-C006666,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,[M-H]-,139894,139896,312.1466,5,20.0,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,4
+neg,val,979,NEG-C006688,CNC(=O)CNc1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2n1,[M-H]-,254156,254158,351.14627,22,60.0,CNC(=O)CNc1cnc2ccc(-c3cc(OC)c(OC)cc3)cc2n1,7
+neg,val,980,NEG-C006690,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1,[M-H]-,114820,114822,329.15405,10,20.0,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1,15
+neg,val,981,NEG-C006697,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,[M-H]-,461770,461772,318.10596,6,20.0,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,7
+neg,val,982,NEG-C006713,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2,[M-H]-,539070,539072,378.15716,21,30.0,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,7
+neg,val,983,NEG-C006716,CNC(=O)NC1(C(=O)O)CCCC1,[M-H]-,436089,436091,185.09317,11,15.0,CNC(=O)NC1(C(=O)O)CCCC1,4
+neg,val,984,NEG-C006722,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,[M-H]-,488878,488880,390.23983,15,60.0,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,4
+neg,val,985,NEG-C006730,CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2,[M-H]-,112076,112078,330.16347,29,20.0,CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2,4
+neg,val,986,NEG-C006733,CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2,[M-H]-,364785,364787,448.13365,7,20.0,CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2,10
+neg,val,987,NEG-C006739,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1,[M-H]-,515802,515804,298.07526,27,20.0,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,7
+neg,val,988,NEG-C006751,CNC(=O)c1cc2cc(NC(=O)C3CCN(C4CC4)CC3)ccc2[nH]1,[M-H]-,264979,264981,339.18265,16,20.0,CNC(=O)c1cc2c(ccc(NC(=O)C3CCN(C4CC4)CC3)c2)[nH]1,5
+neg,val,989,NEG-C006768,CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1,[M-H]-,190040,190042,316.16667,9,60.0,CNC(=O)c1cc(NC(=O)C2(N3CCOCC3)CCC2)ccc1,7
+neg,val,990,NEG-C006781,CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl,[M-H]-,406640,406642,578.26519,3,20.0,CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl,4
+neg,val,991,NEG-C006789,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,[M-H]-,453802,453804,322.04225,15,20.0,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,3
+neg,val,992,NEG-C006793,CNC(C(=O)O)c1ccc(C(F)(F)F)cc1,[M-H]-,100,102,232.05909,14,60.0,CNC(C(=O)O)c1ccc(C(F)(F)F)cc1,4
+neg,val,993,NEG-C006794,CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1,[M-H]-,111082,111084,305.16192,4,60.0,CNC1(CNC(=O)Nc2cc(NC(=O)OC)ccc2)CCC1,4
+neg,val,994,NEG-C006813,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,[M-H]-,515085,515087,336.14997,14,20.0,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,9
+neg,val,995,NEG-C006816,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,[M-H]-,443502,443504,249.09145,27,20.0,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,4
+neg,val,996,NEG-C006817,CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1,[M-H]-,74228,74230,336.11358,14,30.0,CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3c2cccn3)CC1,7
+neg,val,997,NEG-C006818,CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1,[M-H]-,5906,5908,317.10375,13,60.0,CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1,7
+neg,val,998,NEG-C006840,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,[M-H]-,453345,453347,328.02033,9,45.0,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,6
+neg,val,999,NEG-C006848,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1,[M-H]-,512933,512935,393.06092,10,20.0,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,4
+neg,val,1000,NEG-C006850,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,[M-H]-,317128,317130,446.19217,59,20.0,CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1,4
+neg,val,1001,NEG-C006854,CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1,[M-H]-,358611,358613,423.23141,7,20.0,CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1,3
+neg,val,1002,NEG-C006855,CNc1ncnc2c1cnn2-c1cccc(Br)c1,[M-H]-,21458,21460,302.00468,27,45.0,CNc1c2cnn(-c3cc(Br)ccc3)c2ncn1,7
+neg,val,1003,NEG-C006886,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,[M-H]-,324400,324402,447.17077,35,20.0,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,4
+neg,val,1004,NEG-C006888,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,[M-H]-,488831,488833,391.22385,18,20.0,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,4
+neg,val,1005,NEG-C006895,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1,[M-H]-,235045,235047,349.1769,7,60.0,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1,4
+neg,val,1006,NEG-C006904,COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O,[M-H]-,272963,272965,355.21261,30,60.0,COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O,4
+neg,val,1007,NEG-C006905,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,[M-H]-,365177,365179,452.13826,33,60.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,4
+neg,val,1008,NEG-C006911,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C,[M-H]-,337606,337608,363.17142,8,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C,4
+neg,val,1009,NEG-C006913,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC,[M-H]-,282628,282630,351.13503,13,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC,4
+neg,val,1010,NEG-C006918,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,[M-H]-,370192,370194,425.2082,45,20.0,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,4
+neg,val,1011,NEG-C006921,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1,[M-H]-,545884,545886,397.1769,29,20.0,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,4
+neg,val,1012,NEG-C006926,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,[M-H]-,483463,483465,369.1456,21,20.0,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,4
+neg,val,1013,NEG-C006932,COC(=O)C(O)(CC(=O)O)CC(=O)O,[M-H]-,431245,431247,205.03538,26,20.0,COC(=O)C(O)(CC(=O)O)CC(=O)O,4
+neg,val,1014,NEG-C006939,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1,[M-H]-,406401,406403,521.21809,37,60.0,COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1cc(CC=C(C)C)c(O)c(O)c1,7
+neg,val,1015,NEG-C006940,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1CC=C(C)C,[M-H]-,406413,406415,521.21809,10,20.0,COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1c(CC=C(C)C)c(O)c(O)cc1,4
+neg,val,1016,NEG-C006945,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,[M-H]-,388959,388961,441.22826,109,20.0,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,4
+neg,val,1017,NEG-C006955,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,[M-H]-,392758,392760,490.19836,27,30.0,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1,12
+neg,val,1018,NEG-C006958,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl,[M-H]-,527140,527142,394.05756,5,20.0,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,3
+neg,val,1019,NEG-C006961,COC(=O)C1=C(C)Nc2[nH]c(SC)nc(=O)c2C1c1ccc(F)cc1,[M-H]-,164205,164207,360.08236,12,45.0,COC(=O)C1=C(C)Nc2c(c(=O)nc(SC)[nH]2)C1c1ccc(F)cc1,4
+neg,val,1020,NEG-C006965,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,[M-H]-,127577,127579,299.10373,8,15.0,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,4
+neg,val,1021,NEG-C006970,COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1,[M-H]-,17764,17766,259.08233,7,15.0,COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1,4
+neg,val,1022,NEG-C006972,COC(=O)C1=CN(Cc2cc(F)cc(F)c2)S(=O)(=O)N=C1C,[M-H]-,37970,37972,329.04131,52,20.0,COC(=O)C1=CN(Cc2cc(F)cc(F)c2)S(=O)(=O)N=C1C,7
+neg,val,1023,NEG-C006979,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1,[M-H]-,555849,555851,851.26153,5,20.0,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,4
+neg,val,1024,NEG-C006995,COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1,[M-H]-,247825,247827,341.10306,32,30.0,COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1,7
+neg,val,1025,NEG-C006996,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,[M-H]-,517230,517232,319.10996,6,30.0,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,14
+neg,val,1026,NEG-C007000,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12,[M-H]-,332641,332643,395.14126,13,20.0,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12,7
+neg,val,1027,NEG-C007007,COC(=O)CC(O)(CC(=O)O)C(=O)OC,[M-H]-,501621,501623,219.05103,12,60.0,COC(=O)CC(O)(CC(=O)O)C(=O)OC,4
+neg,val,1028,NEG-C007008,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,[M-H]-,484868,484870,347.1864,13,20.0,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,4
+neg,val,1029,NEG-C007012,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,[M-H]-,232671,232673,367.14301,65,20.0,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,4
+neg,val,1030,NEG-C007016,COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1,[M-H]-,148719,148721,321.1456,4,30.0,COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1,4
+neg,val,1031,NEG-C007020,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,[M-H]-,235027,235029,349.1769,4,15.0,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,4
+neg,val,1032,NEG-C007031,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)c(OC)c1,[M-H]-,394835,394837,595.16684,25,20.0,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1cc(OC)c(O)cc1,4
+neg,val,1033,NEG-C007035,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc21,[M-H]-,276228,276230,443.05863,91,20.0,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc12,4
+neg,val,1034,NEG-C007036,COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,[M-H]-,269873,269875,397.15357,7,20.0,COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,4
+neg,val,1035,NEG-C007058,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,[M-H]-,32532,32534,271.12995,59,20.0,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,4
+neg,val,1036,NEG-C007062,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,[M-H]-,477965,477967,425.12915,12,15.0,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,12
+neg,val,1037,NEG-C007063,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,[M-H]-,243596,243598,407.13857,9,20.0,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N,4
+neg,val,1038,NEG-C007080,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,[M-H]-,417108,417110,731.16176,100,20.0,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,7
+neg,val,1039,NEG-C007081,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,[M-H]-,398235,398237,468.19288,58,20.0,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,4
+neg,val,1040,NEG-C007083,COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C,[M-H]-,99746,99748,337.08637,31,20.0,COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C,4
+neg,val,1041,NEG-C007105,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1,[M-H]-,278631,278633,389.13676,4,20.0,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-n2cnnn2)ccc1,4
+neg,val,1042,NEG-C007108,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1,[M-H]-,552875,552877,470.16091,42,20.0,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,4
+neg,val,1043,NEG-C007111,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,[M-H]-,300968,300970,377.2082,17,60.0,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,15
+neg,val,1044,NEG-C007122,COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1,[M-H]-,181979,181981,367.10346,47,60.0,COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1,12
+neg,val,1045,NEG-C007128,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1,[M-H]-,454134,454136,272.10406,3,20.0,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,1
+neg,val,1046,NEG-C007137,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2,[M-H]-,42414,42416,337.04346,28,60.0,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2,4
+neg,val,1047,NEG-C007141,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,[M-H]-,163024,163026,344.05982,21,15.0,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,4
+neg,val,1048,NEG-C007157,COC(=O)c1c[nH]c2ccc(O)cc12,[M-H]-,9858,9860,190.05097,12,45.0,COC(=O)c1c[nH]c2ccc(O)cc12,3
+neg,val,1049,NEG-C007158,COC(=O)c1c[nH]c2ccccc12,[M-H]-,9671,9673,174.05605,4,20.0,COC(=O)c1c[nH]c2ccccc12,6
+neg,val,1050,NEG-C007161,COC(=O)c1cc(Br)c2cn[nH]c2c1,[M-H]-,444429,444431,252.96181,23,20.0,COC(=O)c1cc(Br)c2cn[nH]c2c1,3
+neg,val,1051,NEG-C007163,COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC,[M-H]-,315713,315715,364.16667,26,20.0,COC(=O)c1c(OC)ccc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)c1,4
+neg,val,1052,NEG-C007169,COC(=O)c1cc(O)c(O)c(OC)c1,[M-H]-,439862,439864,197.04555,16,20.0,COC(=O)c1cc(O)c(O)c(OC)c1,4
+neg,val,1053,NEG-C007172,COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1O,[M-H]-,122264,122266,317.06668,150,20.0,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(O)c1,4
+neg,val,1054,NEG-C007173,COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,[M-H]-,158603,158605,414.9993,26,60.0,COC(=O)c1c(Oc2c(Cl)c(C)c(Cl)c(OC)c2C(=O)O)c(O)cc(O)c1,4
+neg,val,1055,NEG-C007179,COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12,[M-H]-,461045,461047,299.05611,44,60.0,COC(=O)c1c2c(=O)c3c(O)cc(C)cc3oc2cc(O)c1,4
+neg,val,1056,NEG-C007184,COC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,[M-H]-,212096,212098,425.05479,150,20.0,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2OC)c(OC)cc(OS(=O)(=O)O)c1,7
+neg,val,1057,NEG-C007190,COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1,[M-H]-,158170,158172,318.09965,10,45.0,COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1,9
+neg,val,1058,NEG-C007198,COC(=O)c1ccc(C(=O)NCC2(O)CCOc3ccccc32)cc1,[M-H]-,251029,251031,340.11905,10,20.0,COC(=O)c1ccc(C(=O)NCC2(O)CCOc3ccccc32)cc1,7
+neg,val,1059,NEG-C007211,COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1,[M-H]-,117668,117670,371.04556,134,20.0,COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1,7
+neg,val,1060,NEG-C007218,COC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,[M-H]-,244507,244509,338.1034,70,60.0,COC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,7
+neg,val,1061,NEG-C007224,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,[M-H]-,231254,231256,331.16633,7,45.0,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,15
+neg,val,1062,NEG-C007226,COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1,[M-H]-,283664,283666,407.14733,45,60.0,COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1,7
+neg,val,1063,NEG-C007230,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,[M-H]-,527502,527504,417.04298,7,20.0,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,4
+neg,val,1064,NEG-C007231,COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1,[M-H]-,275238,275240,400.04158,23,20.0,COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1,4
+neg,val,1065,NEG-C007248,COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,[M-H]-,408903,408905,538.24598,23,20.0,COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2,10
+neg,val,1066,NEG-C007251,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,[M-H]-,408938,408940,538.24598,43,20.0,COC(=O)c1cc2c(cc1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2,5
+neg,val,1067,NEG-C007255,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,[M-H]-,198442,198444,351.0445,5,60.0,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,3
+neg,val,1068,NEG-C007258,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,[M-H]-,516407,516409,328.07614,28,20.0,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,4
+neg,val,1069,NEG-C007261,COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1,[M-H]-,291332,291334,340.15543,18,20.0,COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1,7
+neg,val,1070,NEG-C007272,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,[M-H]-,466218,466220,356.07105,21,60.0,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,7
+neg,val,1071,NEG-C007274,COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12,[M-H]-,159630,159632,293.09317,34,60.0,COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12,7
+neg,val,1072,NEG-C007276,COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(Cl)nn1,[M-H]-,22379,22381,341.01168,9,20.0,COC(=O)c1ccccc1S(=O)(=O)NNc1nnc(Cl)cc1,9
+neg,val,1073,NEG-C007278,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,[M-H]-,264136,264138,327.17142,12,20.0,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,4
+neg,val,1074,NEG-C007282,COC(=O)c1cnc(NCCCNC(C)=O)c2ccsc12,[M-H]-,69028,69030,306.09179,4,30.0,COC(=O)c1c2sccc2c(NCCCNC(C)=O)nc1,7
+neg,val,1075,NEG-C007285,COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C,[M-H]-,118887,118889,344.09645,8,30.0,COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C,4
+neg,val,1076,NEG-C007287,COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1,[M-H]-,55625,55627,285.03394,48,20.0,COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1,4
+neg,val,1077,NEG-C007289,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,[M-H]-,76006,76008,403.07515,35,30.0,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,7
+neg,val,1078,NEG-C007301,COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C,[M-H]-,56699,56701,300.04484,150,20.0,COC(=O)c1c(C)c(C#N)c(NC(=O)c2cnccc2)s1,14
+neg,val,1079,NEG-C007315,COC(C(=O)O)c1cc(F)cc(F)c1,[M-H]-,502628,502630,201.03688,11,20.0,COC(C(=O)O)c1cc(F)cc(F)c1,3
+neg,val,1080,NEG-C007331,COC(C)c1ncc(C(=O)O)s1,[M-H]-,434641,434643,186.02304,8,20.0,COC(C)c1ncc(C(=O)O)s1,4
+neg,val,1081,NEG-C007336,COC(CCSC)CNC(=O)c1cncc(Br)c1,[M-H]-,29996,29998,331.01214,13,20.0,COC(CCSC)CNC(=O)c1cncc(Br)c1,12
+neg,val,1082,NEG-C007341,COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1,[M-H]-,123073,123075,323.10129,13,20.0,COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1,7
+neg,val,1083,NEG-C007347,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,[M-H]-,62970,62972,309.047,11,20.0,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,7
+neg,val,1084,NEG-C007349,COC(CNS(=O)(=O)CCC(F)(F)F)c1cc2ccccc2o1,[M-H]-,65924,65926,350.06794,23,15.0,COC(CNS(=O)(=O)CCC(F)(F)F)c1cc2ccccc2o1,7
+neg,val,1085,NEG-C007353,COC(CNc1ncnc2ncccc12)c1ccccc1Cl,[M-H]-,122675,122677,313.08616,8,30.0,COC(CNc1ncnc2ncccc12)c1ccccc1Cl,7
+neg,val,1086,NEG-C007358,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,[M-H]-,334150,334152,377.15068,7,20.0,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,10
+neg,val,1087,NEG-C007360,COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1,[M-H]-,153853,153855,350.18338,16,60.0,COC1(C(=O)NC2CCN(C(=O)c3n[nH]nc3)C(C)C2)CCCOC1,3
+neg,val,1088,NEG-C007363,COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1,[M-H]-,17856,17858,297.10677,11,20.0,COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1,7
+neg,val,1089,NEG-C007372,COC1(C)CCN(C(=O)c2cccc(Nc3cnccn3)c2)CC1,[M-H]-,225132,225134,325.167,41,20.0,COC1(C)CCN(C(=O)c2cc(Nc3nccnc3)ccc2)CC1,4
+neg,val,1090,NEG-C007376,COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1,[M-H]-,340983,340985,429.14897,4,20.0,COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1,4
+neg,val,1091,NEG-C007381,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,[M-H]-,134597,134599,301.10162,14,20.0,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,7
+neg,val,1092,NEG-C007383,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,[M-H]-,49778,49780,393.01253,11,20.0,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,4
+neg,val,1093,NEG-C007397,COC1CC(N(C)S(=O)(=O)c2ccc(OCC(=O)O)c(Cl)c2)C1,[M-H]-,71001,71003,362.04706,66,20.0,COC1CC(N(C)S(=O)(=O)c2cc(Cl)c(OCC(=O)O)cc2)C1,7
+neg,val,1094,NEG-C007404,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,[M-H]-,77044,77046,294.14593,18,30.0,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,4
+neg,val,1095,NEG-C007410,COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1,[M-H]-,226125,226127,337.17823,21,20.0,COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1,4
+neg,val,1096,NEG-C007418,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,[M-H]-,52099,52101,282.14593,13,20.0,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,3
+neg,val,1097,NEG-C007422,COCC(=O)Nc1ccccc1NC(=O)c1ccccc1,[M-H]-,127100,127102,283.10882,13,30.0,COCC(=O)Nc1ccccc1NC(=O)c1ccccc1,4
+neg,val,1098,NEG-C007425,COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1,[M-H]-,17517,17519,255.09865,17,20.0,COCC(C)(CC(=O)O)NC(=O)c1noc(C)c1,4
+neg,val,1099,NEG-C007427,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,[M-H]-,48941,48943,265.11938,16,20.0,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,4
+neg,val,1100,NEG-C007433,COCC(C)S(=O)(=O)NC1CCC(C(=O)O)CC1,[M-H]-,19308,19310,278.10677,12,45.0,COCC(C)S(=O)(=O)NC1CCC(C(=O)O)CC1,7
+neg,val,1101,NEG-C007445,COCC1(C)CCN(C(=O)Nc2ccc(-n3cccn3)nc2)CC1,[M-H]-,191118,191120,328.1779,110,20.0,COCC1(C)CCN(C(=O)Nc2cnc(-n3cccn3)cc2)CC1,4
+neg,val,1102,NEG-C007448,COCC1(O)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1,[M-H]-,107697,107699,311.11679,14,45.0,COCC1(O)CCN(C(=O)Nc2c(C)cc(Cl)cc2)CC1,4
+neg,val,1103,NEG-C007451,COCC1CCN(S(=O)(=O)c2c(O)cccc2OC(F)(F)F)C1,[M-H]-,45250,45252,354.06285,26,45.0,COCC1CCN(S(=O)(=O)c2c(O)cccc2OC(F)(F)F)C1,4
+neg,val,1104,NEG-C007460,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,[M-H]-,106158,106160,307.12995,14,20.0,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,7
+neg,val,1105,NEG-C007467,COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12,[M-H]-,379737,379739,422.1973,6,15.0,COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12,4
+neg,val,1106,NEG-C007473,COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(OC)cc3)c12,[M-H]-,386373,386375,475.19869,4,20.0,COCCCNC(=O)c1cc(-c2cc(OC)c(OC)cc2)nc2n[nH]c(-c3ccc(OC)cc3)c12,7
+neg,val,1107,NEG-C007478,COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21,[M-H]-,269601,269603,401.19428,44,20.0,COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21,7
+neg,val,1108,NEG-C007479,COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21,[M-H]-,289160,289162,401.16306,6,20.0,COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21,7
+neg,val,1109,NEG-C007481,COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,[M-H]-,279259,279261,429.07936,36,60.0,COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,4
+neg,val,1110,NEG-C007482,COCCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC,[M-H]-,31087,31089,302.07038,23,20.0,COCCN(C)S(=O)(=O)c1c(OC)cc(C(=O)O)cc1,7
+neg,val,1111,NEG-C007498,COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O,[M-H]-,187322,187324,381.11258,19,20.0,COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O,7
+neg,val,1112,NEG-C007503,COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O,[M-H]-,366680,366682,430.18846,8,20.0,COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O,7
+neg,val,1113,NEG-C007506,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,[M-H]-,64376,64378,304.0939,19,20.0,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,4
+neg,val,1114,NEG-C007528,COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O,[M-H]-,144571,144573,307.11871,12,30.0,COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O,3
+neg,val,1115,NEG-C007533,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,[M-H]-,188610,188612,329.16192,15,45.0,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,7
+neg,val,1116,NEG-C007535,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,[M-H]-,488615,488617,431.17585,59,20.0,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,4
+neg,val,1117,NEG-C007540,COCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C,[M-H]-,152212,152214,356.11733,9,30.0,COCCOc1c(C)cc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,5
+neg,val,1118,NEG-C007552,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,[M-H]-,549311,549313,419.20887,6,60.0,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,4
+neg,val,1119,NEG-C007564,COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1,[M-H]-,72694,72696,349.10883,6,60.0,COCCn1cc(NS(=O)(=O)c2cc3c(nc2)n(C)nc3C)cn1,7
+neg,val,1120,NEG-C007579,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,[M-H]-,365232,365234,493.19175,5,60.0,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1,3
+neg,val,1121,NEG-C007587,COCc1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,[M-H]-,118126,118128,315.05103,5,30.0,COCc1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,4
+neg,val,1122,NEG-C007590,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,[M-H]-,17706,17708,263.1262,4,20.0,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,11
+neg,val,1123,NEG-C007591,COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1,[M-H]-,103847,103849,300.1466,6,45.0,COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1,4
+neg,val,1124,NEG-C007596,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1,[M-H]-,533405,533407,336.13537,13,20.0,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,4
+neg,val,1125,NEG-C007597,COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1,[M-H]-,187638,187640,313.167,45,20.0,COCc1cc(NC(=O)N2CCCCC2c2ccn[nH]2)ccc1,4
+neg,val,1126,NEG-C007600,COCc1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)n1,[M-H]-,89781,89783,359.06827,62,45.0,COCc1ccccc1S(=O)(=O)NCc1nc(C(F)(F)F)ccc1,7
+neg,val,1127,NEG-C007601,COCc1ccsc1C(=O)N1CCCC(C(=O)O)C1,[M-H]-,47999,48001,282.08055,9,20.0,COCc1c(C(=O)N2CCCC(C(=O)O)C2)scc1,7
+neg,val,1128,NEG-C007614,COCc1ncc(C(=O)O)s1,[M-H]-,430257,430259,172.00739,4,15.0,COCc1ncc(C(=O)O)s1,2
+neg,val,1129,NEG-C007621,CON(C)Cc1ccc(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]-,494187,494189,486.18819,18,20.0,CON(C)Cc1c2C[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)cc1,4
+neg,val,1130,NEG-C007622,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,[M-H]-,462287,462289,454.04966,8,60.0,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,4
+neg,val,1131,NEG-C007627,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,[M-H]-,452858,452860,345.14157,48,20.0,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,7
+neg,val,1132,NEG-C007640,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,[M-H]-,520321,520323,518.05918,65,20.0,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,9
+neg,val,1133,NEG-C007656,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1,[M-H]-,288076,288078,377.17315,15,20.0,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2ncnc(C)c2)C1,7
+neg,val,1134,NEG-C007657,CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1,[M-H]-,436015,436017,186.07718,7,20.0,CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1,4
+neg,val,1135,NEG-C007665,COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(OC3OC(CO)C(O)C3O)cc12,[M-H]-,376144,376146,483.12967,5,20.0,COc1c2oc3cc(O)c(OC4OC(CO)C(O)C4O)cc3c2c(OC)cc1-c1ccc(O)cc1,4
+neg,val,1136,NEG-C007666,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,[M-H]-,461041,461043,299.05611,15,30.0,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,4
+neg,val,1137,NEG-C007673,COc1c(Br)cc(C(=O)O)cc1Br,[M-H]-,558711,558713,306.86109,11,20.0,COc1c(Br)cc(C(=O)O)cc1Br,4
+neg,val,1138,NEG-C007674,COc1c(C(=O)O)[nH]c2ccccc12,[M-H]-,9809,9811,190.05097,11,15.0,COc1c(C(=O)O)[nH]c2ccccc12,5
+neg,val,1139,NEG-C007678,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,[M-H]-,491195,491197,389.19696,48,20.0,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,4
+neg,val,1140,NEG-C007686,COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C,[M-H]-,341711,341713,401.16058,7,20.0,COc1c(C(=O)Oc2c(C)c(OC)c(C(=O)O)c(C)c2C)c(C)c(C)c(O)c1C,4
+neg,val,1141,NEG-C007689,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1COC2=O,[M-H]-,107600,107602,295.11871,75,20.0,COc1c2COC(=O)c2cc(OCC(O)C(C)(C)O)c1C,4
+neg,val,1142,NEG-C007697,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,[M-H]-,466745,466747,311.10373,6,20.0,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,4
+neg,val,1143,NEG-C007709,COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(O)cc(O)cc1C(=O)O,[M-H]-,116881,116883,384.98873,92,20.0,COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(C(=O)O)cc(O)cc1O,4
+neg,val,1144,NEG-C007713,COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C,[M-H]-,239948,239950,365.08108,11,30.0,COc1c(Cl)cc2c(c1NC(=O)c1c(C)nccc1)[nH]c1c2ccnc1,7
+neg,val,1145,NEG-C007721,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,[M-H]-,335040,335042,477.10385,12,20.0,COc1c(O)cc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)cc1O,4
+neg,val,1146,NEG-C007722,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1O,[M-H]-,365987,365989,519.11442,3,20.0,COc1c(O)cc(-c2c(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)cc1O,7
+neg,val,1147,NEG-C007732,COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,[M-H]-,160675,160677,329.06668,47,20.0,COc1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(OC)c(O)c(C)c3,4
+neg,val,1148,NEG-C007734,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,[M-H]-,67782,67784,327.07216,62,60.0,COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O,20
+neg,val,1149,NEG-C007737,COc1c(O)cc2cc(C)oc(=O)c2c1O,[M-H]-,11014,11016,221.04555,3,30.0,COc1c(O)cc2cc(C)oc(=O)c2c1O,3
+neg,val,1150,NEG-C007740,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O,[M-H]-,118159,118161,315.05103,129,20.0,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O,7
+neg,val,1151,NEG-C007745,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,[M-H]-,549475,549477,427.17623,37,45.0,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,7
+neg,val,1152,NEG-C007746,COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4,[M-H]-,367808,367810,409.16566,63,60.0,COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4,7
+neg,val,1153,NEG-C007758,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,[M-H]-,332110,332112,459.09329,16,60.0,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,4
+neg,val,1154,NEG-C007762,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O,[M-H]-,181847,181849,399.09329,144,20.0,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O,4
+neg,val,1155,NEG-C007781,COc1c[nH]c(=O)c2ccccc12,[M-H]-,9682,9684,174.05605,21,20.0,COc1c[nH]c(=O)c2ccccc12,4
+neg,val,1156,NEG-C007799,COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O,[M-H]-,278915,278917,385.09289,105,20.0,COc1c(C2=CC(=O)OC2CC(=O)O)c(O)c(OC)c(-c2ccc(O)cc2)c1,4
+neg,val,1157,NEG-C007811,COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC,[M-H]-,25675,25677,306.06663,10,30.0,COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC,7
+neg,val,1158,NEG-C007831,COc1cc(/C(C)=C/C(C)CCCC(=O)O)oc(=O)c1C,[M-H]-,149994,149996,293.13945,64,30.0,COc1c(C)c(=O)oc(/C(C)=C/C(C)CCCC(=O)O)c1,4
+neg,val,1159,NEG-C007836,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,[M-H]-,486622,486624,367.11871,23,20.0,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,7
+neg,val,1160,NEG-C007845,COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O,[M-H]-,324848,324850,487.14571,13,45.0,COc1c(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)ccc(/C=C/C(=O)O)c1,4
+neg,val,1161,NEG-C007850,COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O,[M-H]-,182002,182004,367.10346,21,20.0,COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O,15
+neg,val,1162,NEG-C007863,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1O,[M-H]-,392542,392544,559.14571,51,20.0,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc(OC)c1O,4
+neg,val,1163,NEG-C007865,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O,[M-H]-,486439,486441,447.09329,28,15.0,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,4
+neg,val,1164,NEG-C007868,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,[M-H]-,548176,548178,547.16684,17,30.0,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,9
+neg,val,1165,NEG-C007871,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,[M-H]-,409281,409283,681.20362,11,60.0,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,12
+neg,val,1166,NEG-C007872,COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,[M-H]-,412895,412897,723.21419,8,20.0,COc1c(O)ccc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c1,4
+neg,val,1167,NEG-C007893,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1,[M-H]-,198242,198244,390.04625,7,30.0,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1,4
+neg,val,1168,NEG-C007894,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,[M-H]-,198580,198582,416.00516,9,30.0,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,4
+neg,val,1169,NEG-C007897,COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2,[M-H]-,210919,210921,325.11938,11,45.0,COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2,7
+neg,val,1170,NEG-C007900,COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC,[M-H]-,169813,169815,374.05096,16,20.0,COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC,4
+neg,val,1171,NEG-C007913,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1,[M-H]-,554595,554597,564.21401,3,20.0,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,4
+neg,val,1172,NEG-C007917,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,[M-H]-,109787,109789,310.12961,5,20.0,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,7
+neg,val,1173,NEG-C007920,COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC,[M-H]-,391528,391530,442.166,13,60.0,COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC,7
+neg,val,1174,NEG-C007921,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,[M-H]-,395547,395549,542.26967,4,60.0,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc(C(=O)NC2CCN(C)CC2)c1,5
+neg,val,1175,NEG-C007922,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl,[M-H]-,517112,517114,347.09164,9,20.0,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,4
+neg,val,1176,NEG-C007930,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,[M-H]-,525609,525611,346.14085,17,45.0,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,6
+neg,val,1177,NEG-C007936,COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1,[M-H]-,306656,306658,447.12856,16,20.0,COc1c(OCC2CC2)ccc(C(=O)Nc2c(-n3cncn3)ccc(OC(F)(F)F)c2)c1,5
+neg,val,1178,NEG-C007943,COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC,[M-H]-,355910,355912,409.1769,4,20.0,COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC,7
+neg,val,1179,NEG-C007947,COc1cc(C(=O)Nc2cnn(-c3ccccc3Cl)c2)on1,[M-H]-,56317,56319,317.04469,7,60.0,COc1noc(C(=O)Nc2cn(-c3ccccc3Cl)nc2)c1,4
+neg,val,1180,NEG-C007956,COc1cc(C(=O)O)cc(NS(=O)(=O)C2=CCCCC2)c1O,[M-H]-,70565,70567,326.07038,7,60.0,COc1cc(C(=O)O)cc(NS(=O)(=O)C2=CCCCC2)c1O,7
+neg,val,1181,NEG-C007962,COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,[M-H]-,72826,72828,329.08781,9,60.0,COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C(=O)O)c1,4
+neg,val,1182,NEG-C007964,COc1cc(C(=O)O)ccc1Oc1ccc(C(O)C(O)CO)cc1OC,[M-H]-,219933,219935,363.10854,19,20.0,COc1c(Oc2c(OC)cc(C(O)C(O)CO)cc2)ccc(C(=O)O)c1,4
+neg,val,1183,NEG-C007972,COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC,[M-H]-,107392,107394,359.09837,19,60.0,COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC,4
+neg,val,1184,NEG-C007973,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,[M-H]-,497893,497895,657.20362,29,60.0,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,4
+neg,val,1185,NEG-C007977,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(C(=O)O)cc4OC)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O,[M-H]-,394953,394955,611.16176,4,60.0,COc1c(O)ccc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4c(OC)cc(C(=O)O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)c1,2
+neg,val,1186,NEG-C007985,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,[M-H]-,74327,74329,352.1085,7,20.0,COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1,12
+neg,val,1187,NEG-C007986,COc1cc(C(C)CC(=O)O)oc(=O)c1,[M-H]-,3051,3053,211.0612,39,30.0,COc1cc(=O)oc(C(C)CC(=O)O)c1,4
+neg,val,1188,NEG-C007987,COc1cc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)oc(=O)c1,[M-H]-,152682,152684,355.15107,98,30.0,COc1cc(=O)oc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)c1,4
+neg,val,1189,NEG-C007994,COc1cc(C(O)C(CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc1O,[M-H]-,389384,389386,523.21849,37,60.0,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)c1,7
+neg,val,1190,NEG-C007995,COc1cc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O,[M-H]-,418777,418779,697.22905,9,30.0,COc1c(O)ccc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)c1,7
+neg,val,1191,NEG-C008002,COc1cc(C)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,[M-H]-,259458,259460,421.12525,46,20.0,COc1cc(OC)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)c1,4
+neg,val,1192,NEG-C008003,COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,[M-H]-,317371,317373,463.13582,26,15.0,COc1cc(OC)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)c1,4
+neg,val,1193,NEG-C008006,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1,[M-H]-,555436,555438,756.21452,67,20.0,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,7
+neg,val,1194,NEG-C008041,COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O,[M-H]-,278948,278950,385.09289,14,20.0,COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O,4
+neg,val,1195,NEG-C008056,COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,[M-H]-,319108,319110,355.1551,45,20.0,COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,4
+neg,val,1196,NEG-C008059,COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(=O)/C=C/c2ccc(O)cc2)ccc1O,[M-H]-,402587,402589,505.18679,29,60.0,COc1c(O)ccc(CC2COC(c3cc(OC)c(O)cc3)C2COC(=O)/C=C/c2ccc(O)cc2)c1,4
+neg,val,1197,NEG-C008064,COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1,[M-H]-,350754,350756,406.15724,24,20.0,COc1noc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)c1,7
+neg,val,1198,NEG-C008067,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O,[M-H]-,484028,484030,343.1551,24,60.0,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,4
+neg,val,1199,NEG-C008069,COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O,[M-H]-,297274,297276,329.17583,7,60.0,COc1c(O)ccc(CCC(O)CC(O)CCc2ccccc2)c1,4
+neg,val,1200,NEG-C008073,COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2,[M-H]-,319066,319068,355.1551,10,20.0,COc1c2CC(C(C)(C)O)Oc2c(C(=O)O)c(CCc2ccccc2)c1,4
+neg,val,1201,NEG-C008074,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,[M-H]-,106140,106142,307.12995,33,20.0,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,12
+neg,val,1202,NEG-C008078,COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(N)=O,[M-H]-,26303,26305,310.07124,12,20.0,COc1c(OCC(N)=O)c(Cl)cc(CNc2ncn[nH]2)c1,6
+neg,val,1203,NEG-C008083,COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,[M-H]-,297388,297390,361.16566,25,60.0,COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,7
+neg,val,1204,NEG-C008096,COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1,[M-H]-,203299,203301,356.08074,6,60.0,COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1,4
+neg,val,1205,NEG-C008099,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,[M-H]-,310121,310123,383.11679,12,20.0,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,4
+neg,val,1206,NEG-C008106,COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F,[M-H]-,245130,245132,403.10458,13,20.0,COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1,4
+neg,val,1207,NEG-C008113,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,[M-H]-,403160,403162,530.24406,4,20.0,COc1c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1,2
+neg,val,1208,NEG-C008114,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,[M-H]-,404073,404075,582.25186,10,20.0,COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1,4
+neg,val,1209,NEG-C008135,COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC,[M-H]-,46140,46142,323.08195,6,20.0,COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC,7
+neg,val,1210,NEG-C008137,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,[M-H]-,59753,59755,314.07172,39,30.0,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,7
+neg,val,1211,NEG-C008141,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,[M-H]-,474213,474215,398.13331,17,60.0,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,7
+neg,val,1212,NEG-C008147,COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1,[M-H]-,320269,320271,430.14422,12,30.0,COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1,7
+neg,val,1213,NEG-C008157,COc1cc(NC(=O)[C@H]2CCCC(=O)N2)ccc1OC(C)C,[M-H]-,148553,148555,305.15068,4,20.0,COc1c(OC(C)C)ccc(NC(=O)[C@H]2CCCC(=O)N2)c1,7
+neg,val,1214,NEG-C008158,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,[M-H]-,545074,545076,410.12453,68,60.0,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,7
+neg,val,1215,NEG-C008159,COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1,[M-H]-,241124,241126,356.06951,6,60.0,COc1cc(OC)cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,4
+neg,val,1216,NEG-C008161,COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O,[M-H]-,350948,350950,373.15577,8,60.0,COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O,3
+neg,val,1217,NEG-C008163,COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,[M-H]-,168157,168159,326.11463,11,45.0,COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,7
+neg,val,1218,NEG-C008171,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,[M-H]-,262996,262998,368.17281,26,20.0,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,7
+neg,val,1219,NEG-C008177,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,[M-H]-,505738,505740,309.0663,50,20.0,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,21
+neg,val,1220,NEG-C008185,COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1,[M-H]-,187890,187892,313.167,15,45.0,COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1,4
+neg,val,1221,NEG-C008198,COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1,[M-H]-,88906,88908,289.07176,81,20.0,COc1cc(-c2cc(O)c(O)cc2C)c(C(=O)O)c(O)c1,4
+neg,val,1222,NEG-C008202,COc1cc(O)c(C(=O)c2ccccc2)c(O)c1,[M-H]-,58471,58473,243.06628,20,20.0,COc1cc(O)c(C(=O)c2ccccc2)c(O)c1,7
+neg,val,1223,NEG-C008225,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O,[M-H]-,365928,365930,503.1195,7,30.0,COc1c(OC(C)=O)c2c(c(O)c1)c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c(-c1ccc(O)cc1)o2,7
+neg,val,1224,NEG-C008230,COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,[M-H]-,84691,84693,271.0612,7,20.0,COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,7
+neg,val,1225,NEG-C008236,COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1,[M-H]-,410054,410056,565.11402,31,45.0,COc1cc(O)c2c(=O)cc(-c3cc(-c4c5oc(-c6ccc(O)cc6)cc(=O)c5c(O)cc4O)c(OC)cc3)oc2c1,7
+neg,val,1226,NEG-C008242,COc1cc(O)c2c(c1)C(O)C(C)OC2=O,[M-H]-,447905,447907,223.0612,5,30.0,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,4
+neg,val,1227,NEG-C008244,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O,[M-H]-,513521,513523,291.08741,4,60.0,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,3
+neg,val,1228,NEG-C008245,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O,[M-H]-,513529,513531,291.08741,92,20.0,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,4
+neg,val,1229,NEG-C008246,COc1cc(O)c2c(c1)CCC[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,[M-H]-,266386,266388,363.14493,41,60.0,COc1cc2c(C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@H](O)CCC2)c(O)c1,4
+neg,val,1230,NEG-C008247,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O,[M-H]-,467275,467277,315.08741,4,20.0,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O,0
+neg,val,1231,NEG-C008251,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,[M-H]-,122035,122037,285.07685,4,20.0,COc1cc(O)c2C(=O)C[C@@H](c3ccc(O)cc3)Oc2c1,4
+neg,val,1232,NEG-C008275,COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1,[M-H]-,121877,121879,269.08193,11,60.0,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1,7
+neg,val,1233,NEG-C008284,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,[M-H]-,356617,356619,429.15866,8,60.0,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,4
+neg,val,1234,NEG-C008288,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,[M-H]-,176548,176550,344.1252,54,60.0,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,7
+neg,val,1235,NEG-C008291,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,[M-H]-,160591,160593,313.07176,58,45.0,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,7
+neg,val,1236,NEG-C008306,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,[M-H]-,482631,482633,371.14126,19,45.0,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,7
+neg,val,1237,NEG-C008309,COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1,[M-H]-,249620,249622,384.10235,3,15.0,COc1cc(OC)cc(C(=O)NCCOc2nnc(-c3cccs3)cc2)c1,2
+neg,val,1238,NEG-C008314,COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1,[M-H]-,368323,368325,432.20411,8,20.0,COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1,3
+neg,val,1239,NEG-C008318,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,[M-H]-,466305,466307,312.08775,22,60.0,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,7
+neg,val,1240,NEG-C008325,COc1cc(OC)cc(C(C)C(=O)c2ccc(O)cc2O)c1,[M-H]-,173609,173611,301.10815,60,45.0,COc1cc(C(C)C(=O)c2c(O)cc(O)cc2)cc(OC)c1,7
+neg,val,1241,NEG-C008331,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,[M-H]-,294287,294289,407.13476,9,20.0,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,7
+neg,val,1242,NEG-C008334,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,[M-H]-,552380,552382,577.15628,7,20.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,3
+neg,val,1243,NEG-C008337,COc1cc(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)c2c(O)c3c(=O)cc(C)oc3cc2c1,[M-H]-,394882,394884,595.16684,8,30.0,COc1cc(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)c2c(O)c3c(=O)cc(C)oc3cc2c1,7
+neg,val,1244,NEG-C008341,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,[M-H]-,419042,419044,919.27249,21,20.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,3
+neg,val,1245,NEG-C008349,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,[M-H]-,447746,447748,332.9776,21,20.0,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,7
+neg,val,1246,NEG-C008373,COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1,[M-H]-,360314,360316,531.23212,18,20.0,COc1c(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)ccc([N+](=O)[O-])c1,4
+neg,val,1247,NEG-C008377,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,[M-H]-,527632,527634,308.09283,8,45.0,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,7
+neg,val,1248,NEG-C008387,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,[M-H]-,81923,81925,361.99459,6,20.0,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,7
+neg,val,1249,NEG-C008391,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,[M-H]-,402680,402682,512.23033,43,20.0,COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1,7
+neg,val,1250,NEG-C008410,COc1cc2c(cc1NC(=O)NCc1cnn(C)n1)NC(=O)CC2,[M-H]-,101369,101371,329.13676,8,60.0,COc1c(NC(=O)NCc2nn(C)nc2)cc2NC(=O)CCc2c1,7
+neg,val,1251,NEG-C008415,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,[M-H]-,551647,551649,537.19775,53,20.0,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,4
+neg,val,1252,NEG-C008420,COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2,[M-H]-,267248,267250,358.17723,11,30.0,COc1c(OC)cc2c(c1)CCN(Cc1cn(C)nc1C)C2CC(=O)O,4
+neg,val,1253,NEG-C008424,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2,[M-H]-,392609,392611,491.21001,11,20.0,COc1c(OC)cc2c(c1)CCN(C(=O)NC(C)C(=O)NCc1ccccn1)C2c1ccc(F)cc1,4
+neg,val,1254,NEG-C008432,COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2,[M-H]-,235041,235043,349.1769,14,20.0,COc1c(OC)cc2CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CCc2c1,7
+neg,val,1255,NEG-C008434,COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c1=O)C2,[M-H]-,347776,347778,543.01654,7,60.0,COc1c(OC)cc2CN(C(=O)c3c(Sc4c(Cl)cccc4Cl)cc(C(F)(F)F)[nH]c3=O)Cc2c1,7
+neg,val,1256,NEG-C008439,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,[M-H]-,555651,555653,609.29701,4,60.0,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,11
+neg,val,1257,NEG-C008456,COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC,[M-H]-,395398,395400,521.25179,9,60.0,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc2c1,7
+neg,val,1258,NEG-C008458,COc1cc2nc(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)[nH]c2cc1OC,[M-H]-,308327,308329,440.13757,20,30.0,COc1c(OC)cc2[nH]c(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)nc2c1,7
+neg,val,1259,NEG-C008466,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC,[M-H]-,548441,548443,468.11766,5,15.0,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,7
+neg,val,1260,NEG-C008468,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC,[M-H]-,380140,380142,481.20926,14,30.0,COc1c(OC)cc2c(=O)n(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)cnc2c1,4
+neg,val,1261,NEG-C008469,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC,[M-H]-,380090,380092,465.21434,8,20.0,COc1c(OC)cc2c(=O)n(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)cnc2c1,4
+neg,val,1262,NEG-C008471,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC,[M-H]-,515608,515610,332.06076,14,30.0,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,4
+neg,val,1263,NEG-C008479,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC,[M-H]-,349927,349929,386.15102,97,20.0,COc1c(OC)cc2c(Nc3c(C)cc(Oc4ccccc4)cc3)ncnc2c1,4
+neg,val,1264,NEG-C008499,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C,[M-H]-,550542,550544,423.18131,28,20.0,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1,4
+neg,val,1265,NEG-C008507,COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,[M-H]-,164739,164741,295.10882,5,20.0,COc1ccc(-c2c(C)[nH]nc2-c2c(O)cc(O)cc2)cc1,7
+neg,val,1266,NEG-C008520,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M-H]-,351675,351677,489.10385,51,20.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,4
+neg,val,1267,NEG-C008530,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O,[M-H]-,544879,544881,475.0882,20,20.0,COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1,4
+neg,val,1268,NEG-C008532,COc1ccc(-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](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3o2)cc1,[M-H]-,406391,406393,665.17232,26,60.0,COc1ccc(-c2cc(=O)c3c(o2)c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]2O)cc3O)cc1,7
+neg,val,1269,NEG-C008534,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,[M-H]-,117902,117904,267.06628,35,60.0,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,7
+neg,val,1270,NEG-C008546,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,[M-H]-,340152,340154,422.18338,16,20.0,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,7
+neg,val,1271,NEG-C008561,COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1,[M-H]-,356987,356989,456.15987,4,20.0,COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1,4
+neg,val,1272,NEG-C008599,COc1ccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1OC,[M-H]-,264524,264526,391.13332,4,60.0,COc1c(OC)cc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1,7
+neg,val,1273,NEG-C008602,COc1ccc(-c2nc(CCNC(=O)c3cccc(S(C)(=O)=O)c3)co2)cc1,[M-H]-,282693,282695,399.10202,5,20.0,COc1ccc(-c2nc(CCNC(=O)c3cc(S(C)(=O)=O)ccc3)co2)cc1,2
+neg,val,1274,NEG-C008609,COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1,[M-H]-,246974,246976,333.1357,61,20.0,COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1,12
+neg,val,1275,NEG-C008610,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,[M-H]-,466787,466789,311.10373,12,20.0,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,7
+neg,val,1276,NEG-C008612,COc1ccc(-c2ncc(C(=O)O)s2)cc1,[M-H]-,21345,21347,234.02304,8,15.0,COc1ccc(-c2ncc(C(=O)O)s2)cc1,4
+neg,val,1277,NEG-C008629,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1,[M-H]-,394682,394684,547.1821,6,60.0,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1,2
+neg,val,1278,NEG-C008641,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,[M-H]-,24301,24303,231.07752,11,20.0,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,4
+neg,val,1279,NEG-C008642,COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1,[M-H]-,379002,379004,447.20378,8,45.0,COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1,3
+neg,val,1280,NEG-C008645,COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1,[M-H]-,35168,35170,309.07172,13,30.0,COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1,7
+neg,val,1281,NEG-C008651,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,[M-H]-,489998,490000,397.12928,71,20.0,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,4
+neg,val,1282,NEG-C008653,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1O,[M-H]-,409431,409433,667.22436,13,20.0,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1,4
+neg,val,1283,NEG-C008654,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O,[M-H]-,555282,555284,767.2404,81,20.0,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,7
+neg,val,1284,NEG-C008655,COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[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@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1,[M-H]-,431139,431141,1571.69114,3,20.0,COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[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@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1,2
+neg,val,1285,NEG-C008657,COc1ccc(/C=C/C(=O)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)cc1O,[M-H]-,380407,380409,537.16136,39,20.0,COc1c(O)cc(/C=C/C(=O)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)cc1,4
+neg,val,1286,NEG-C008670,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,[M-H]-,204617,204619,319.12005,36,20.0,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,7
+neg,val,1287,NEG-C008693,COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1,[M-H]-,400075,400077,476.25548,39,20.0,COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1,4
+neg,val,1288,NEG-C008698,COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1,[M-H]-,340997,340999,429.14897,8,60.0,COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1,4
+neg,val,1289,NEG-C008708,COc1ccc(C(=O)NC2CCC(C(=O)O)CC2)cc1-n1cnnn1,[M-H]-,140327,140329,344.13643,20,20.0,COc1c(-n2cnnn2)cc(C(=O)NC2CCC(C(=O)O)CC2)cc1,7
+neg,val,1290,NEG-C008710,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,[M-H]-,106232,106234,339.10202,19,30.0,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,4
+neg,val,1291,NEG-C008712,COc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OC,[M-H]-,363999,364001,429.15683,21,60.0,COc1c(OC)cc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1,7
+neg,val,1292,NEG-C008724,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,[M-H]-,473073,473075,321.1357,5,20.0,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,6
+neg,val,1293,NEG-C008730,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1,[M-H]-,267759,267761,402.16053,8,30.0,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1,7
+neg,val,1294,NEG-C008737,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,[M-H]-,276034,276036,439.04113,6,45.0,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,3
+neg,val,1295,NEG-C008739,COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,[M-H]-,217965,217967,359.1071,14,60.0,COc1c(OC)cc(C(=O)Nc2c(C(N)=O)c3c(CCCC3)s2)cc1,4
+neg,val,1296,NEG-C008745,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1,[M-H]-,514702,514704,341.11767,27,30.0,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,7
+neg,val,1297,NEG-C008747,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(Cl)s1,[M-H]-,21695,21697,345.96162,13,20.0,COc1c(NS(=O)(=O)c2ccc(Cl)s2)cc(C(=O)O)cc1,7
+neg,val,1298,NEG-C008774,COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1,[M-H]-,385079,385081,413.18707,5,20.0,COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1,4
+neg,val,1299,NEG-C008784,COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1,[M-H]-,331574,331576,375.11727,21,20.0,COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1,4
+neg,val,1300,NEG-C008831,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,[M-H]-,338525,338527,419.18371,7,60.0,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,7
+neg,val,1301,NEG-C008841,COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1,[M-H]-,362942,362944,431.15249,18,60.0,COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1,4
+neg,val,1302,NEG-C008847,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,[M-H]-,495549,495551,469.15174,57,60.0,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,7
+neg,val,1303,NEG-C008848,COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1,[M-H]-,369398,369400,454.1806,106,60.0,COc1ccc(C2CC(c3cc(NS(C)(=O)=O)ccc3)=NN2C(=O)C2CCCCC2)cc1,5
+neg,val,1304,NEG-C008854,COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC,[M-H]-,358117,358119,463.16097,149,20.0,COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC,12
+neg,val,1305,NEG-C008857,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1,[M-H]-,206890,206892,306.1248,7,20.0,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1,7
+neg,val,1306,NEG-C008864,COc1ccc(CC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1OC,[M-H]-,310292,310294,411.12294,5,20.0,COc1c(OC)cc(CC(=O)N/N=C/c2c(Cl)n(-c3ccccc3)nc2C)cc1,4
+neg,val,1307,NEG-C008866,COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC,[M-H]-,387337,387339,473.23066,12,15.0,COc1c(OC)cc(CC(=O)NC(/N=C(\NC#N)Nc2c3cccnc3ccc2)C(C)(C)C)cc1,4
+neg,val,1308,NEG-C008876,COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC,[M-H]-,292762,292764,403.13332,10,20.0,COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC,3
+neg,val,1309,NEG-C008880,COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,[M-H]-,308750,308752,363.13503,8,20.0,COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,7
+neg,val,1310,NEG-C008881,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,[M-H]-,280852,280854,320.12922,26,20.0,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,4
+neg,val,1311,NEG-C008917,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1,[M-H]-,257228,257230,350.16225,5,15.0,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1,1
+neg,val,1312,NEG-C008919,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,[M-H]-,547538,547540,392.19797,31,60.0,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,4
+neg,val,1313,NEG-C008923,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,[M-H]-,473800,473802,308.14045,4,20.0,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,1
+neg,val,1314,NEG-C008925,COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC,[M-H]-,331286,331288,436.14266,5,20.0,COc1c(OC)cc(CCNc2ncc3c(=O)n(-c4cc(F)ccc4)c(=O)[nH]c3n2)cc1,7
+neg,val,1315,NEG-C008926,COc1ccc(CCNc2ncnc3sccc23)cc1OC,[M-H]-,517396,517398,314.09687,15,20.0,COc1ccc(CCNc2ncnc3sccc23)cc1OC,4
+neg,val,1316,NEG-C008930,COc1ccc(CCS(=O)(=O)NCC2(O)CCOCC2)cc1,[M-H]-,113369,113371,328.12242,29,60.0,COc1ccc(CCS(=O)(=O)NCC2(O)CCOCC2)cc1,7
+neg,val,1317,NEG-C008932,COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1,[M-H]-,320009,320011,398.15439,12,20.0,COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1,7
+neg,val,1318,NEG-C008944,COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1,[M-H]-,243833,243835,446.0486,21,30.0,COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1,7
+neg,val,1319,NEG-C008945,COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c(OC)c1,[M-H]-,201920,201922,433.0446,8,20.0,COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c(OC)c1,7
+neg,val,1320,NEG-C008947,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,[M-H]-,289278,289280,320.17684,12,60.0,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,3
+neg,val,1321,NEG-C008950,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,[M-H]-,318503,318505,411.14964,3,20.0,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,1
+neg,val,1322,NEG-C008951,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,[M-H]-,92547,92549,326.11219,15,60.0,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,7
+neg,val,1323,NEG-C008969,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,[M-H]-,344825,344827,470.21574,3,20.0,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,6
+neg,val,1324,NEG-C008977,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,[M-H]-,96741,96743,318.09179,6,60.0,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,4
+neg,val,1325,NEG-C008978,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,[M-H]-,494919,494921,539.12738,32,45.0,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,7
+neg,val,1326,NEG-C008979,COc1ccc(Cl)c(S(=O)(=O)NCC(C(=O)O)C(C)C)c1,[M-H]-,48446,48448,334.05214,63,20.0,COc1cc(S(=O)(=O)NCC(C(=O)O)C(C)C)c(Cl)cc1,7
+neg,val,1327,NEG-C008980,COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12,[M-H]-,36583,36585,321.02185,150,20.0,COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12,7
+neg,val,1328,NEG-C008995,COc1ccc(Cl)cc1NC(=O)CC1SC(=NC(C)C)N(C(C)C)C1=O,[M-H]-,230157,230159,396.11541,7,20.0,COc1c(NC(=O)CC2SC(=NC(C)C)N(C(C)C)C2=O)cc(Cl)cc1,1
+neg,val,1329,NEG-C009000,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,[M-H]-,333315,333317,443.12917,8,20.0,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,7
+neg,val,1330,NEG-C009006,COc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,[M-H]-,16188,16190,305.03683,18,60.0,COc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,4
+neg,val,1331,NEG-C009008,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC,[M-H]-,281475,281477,464.06886,15,20.0,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC,7
+neg,val,1332,NEG-C009015,COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1,[M-H]-,280637,280639,376.14151,16,20.0,COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1,7
+neg,val,1333,NEG-C009020,COc1ccc(F)c2[nH]c(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc12,[M-H]-,281302,281304,417.11352,89,20.0,COc1c2cc(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)[nH]c2c(F)cc1,7
+neg,val,1334,NEG-C009027,COc1ccc(F)cc1S(=O)(=O)NCC1(O)CCCC1,[M-H]-,48670,48672,302.08678,10,20.0,COc1ccc(F)cc1S(=O)(=O)NCC1(O)CCCC1,7
+neg,val,1335,NEG-C009054,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,[M-H]-,292538,292540,371.14349,31,30.0,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,7
+neg,val,1336,NEG-C009059,COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1,[M-H]-,206920,206922,306.1248,7,60.0,COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1,7
+neg,val,1337,NEG-C009072,COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1,[M-H]-,177379,177381,324.1466,15,20.0,COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1,7
+neg,val,1338,NEG-C009073,COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1-n1cnnn1,[M-H]-,247555,247557,361.14185,8,60.0,COc1c(-n2cnnn2)cc(NC(=O)CCc2c[nH]c3ccccc23)cc1,4
+neg,val,1339,NEG-C009094,COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F,[M-H]-,276436,276438,417.118,18,60.0,COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F,7
+neg,val,1340,NEG-C009096,COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F,[M-H]-,170114,170116,363.10296,5,20.0,COc1c(F)cc(NC(=O)N2CCN(c3c(Cl)cncc3)CC2)cc1,7
+neg,val,1341,NEG-C009100,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,[M-H]-,470340,470342,300.17175,7,20.0,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,3
+neg,val,1342,NEG-C009103,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,[M-H]-,110781,110783,309.1456,8,20.0,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,4
+neg,val,1343,NEG-C009105,COc1ccc(NC(=O)NCC2CCCO2)c(C)n1,[M-H]-,50115,50117,264.13537,6,20.0,COc1nc(C)c(NC(=O)NCC2CCCO2)cc1,2
+neg,val,1344,NEG-C009109,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C,[M-H]-,527299,527301,435.02737,5,15.0,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,7
+neg,val,1345,NEG-C009111,COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1,[M-H]-,213731,213733,324.13537,7,60.0,COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1,4
+neg,val,1346,NEG-C009128,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,[M-H]-,306376,306378,429.06813,4,20.0,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,7
+neg,val,1347,NEG-C009129,COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1,[M-H]-,279171,279173,369.10114,17,20.0,COc1ccc(NC(=O)c2cc(Cl)c(NC3=C(C)C(=O)CC3)cc2)cc1,4
+neg,val,1348,NEG-C009130,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,[M-H]-,56288,56290,301.04978,4,20.0,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,4
+neg,val,1349,NEG-C009132,COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O,[M-H]-,279585,279587,391.1275,37,45.0,COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O,7
+neg,val,1350,NEG-C009134,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,[M-H]-,537389,537391,415.05248,8,60.0,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,4
+neg,val,1351,NEG-C009137,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,[M-H]-,221798,221800,326.13326,6,45.0,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,7
+neg,val,1352,NEG-C009152,COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c(OC)c1,[M-H]-,341272,341274,489.12719,6,20.0,COc1cc(OC)c(NS(=O)(=O)c2cn(C)c(-c3nc(C)c(C(=O)N4CCCC4)s3)c2)cc1,7
+neg,val,1353,NEG-C009161,COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC,[M-H]-,276038,276040,439.04113,15,60.0,COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC,7
+neg,val,1354,NEG-C009175,COc1ccc(O)c(C(=O)O)c1,[M-H]-,438594,438596,167.03498,7,60.0,COc1cc(C(=O)O)c(O)cc1,4
+neg,val,1355,NEG-C009186,COc1ccc(OC)c(C(=O)N2CCc3c(cccc3C(=O)O)C2)c1,[M-H]-,251014,251016,340.11905,21,20.0,COc1cc(C(=O)N2CCc3c(cccc3C(=O)O)C2)c(OC)cc1,7
+neg,val,1356,NEG-C009188,COc1ccc(OC)c(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1,[M-H]-,394661,394663,491.22999,4,20.0,COc1cc(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c(OC)cc1,3
+neg,val,1357,NEG-C009189,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1,[M-H]-,373662,373664,475.09693,21,60.0,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1,3
+neg,val,1358,NEG-C009194,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,[M-H]-,491899,491901,417.15683,7,45.0,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,4
+neg,val,1359,NEG-C009197,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,[M-H]-,491485,491487,435.07532,6,45.0,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,3
+neg,val,1360,NEG-C009199,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Br)s2)c1,[M-H]-,23461,23463,375.93184,14,20.0,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Br)s2)c1,4
+neg,val,1361,NEG-C009203,COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1,[M-H]-,106664,106666,303.14626,4,20.0,COc1cc(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c(OC)cc1,7
+neg,val,1362,NEG-C009207,COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1,[M-H]-,259364,259366,389.11767,103,20.0,COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1,7
+neg,val,1363,NEG-C009214,COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12,[M-H]-,94329,94331,363.05911,25,60.0,COc1c2nc(SCc3csc(NC(C)=O)n3)[nH]c2c(OC)cc1,7
+neg,val,1364,NEG-C009219,COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,[M-H]-,282686,282688,367.12995,39,60.0,COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,4
+neg,val,1365,NEG-C009226,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,[M-H]-,544346,544348,408.06442,14,60.0,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,7
+neg,val,1366,NEG-C009227,COc1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,[M-H]-,180101,180103,331.11219,6,20.0,COc1ccc(OCC(=O)Nc2nc3c(CC(C)CC3)s2)cc1,2
+neg,val,1367,NEG-C009233,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F,[M-H]-,551972,551974,560.17265,4,20.0,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,7
+neg,val,1368,NEG-C009239,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1,[M-H]-,308404,308406,448.06942,12,30.0,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1,4
+neg,val,1369,NEG-C009241,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1,[M-H]-,482945,482947,462.0799,7,20.0,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,7
+neg,val,1370,NEG-C009249,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C,[M-H]-,514731,514733,341.11767,29,30.0,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,7
+neg,val,1371,NEG-C009255,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O,[M-H]-,508231,508233,329.08128,9,60.0,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,7
+neg,val,1372,NEG-C009273,COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1,[M-H]-,93795,93797,319.0758,11,60.0,COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1,4
+neg,val,1373,NEG-C009278,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,[M-H]-,496620,496622,470.10677,10,15.0,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,4
+neg,val,1374,NEG-C009279,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,[M-H]-,352468,352470,436.13365,3,20.0,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,7
+neg,val,1375,NEG-C009284,COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-],[M-H]-,36380,36382,384.94993,20,20.0,COc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Br)cc2)cc1,7
+neg,val,1376,NEG-C009288,COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1C,[M-H]-,174110,174112,429.03512,11,45.0,COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1C,7
+neg,val,1377,NEG-C009292,COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1,[M-H]-,277985,277987,365.09654,13,20.0,COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1,4
+neg,val,1378,NEG-C009295,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,[M-H]-,121121,121123,313.06524,9,60.0,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,7
+neg,val,1379,NEG-C009296,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,[M-H]-,27811,27813,312.04821,10,45.0,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,7
+neg,val,1380,NEG-C009312,COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1,[M-H]-,340435,340437,382.166,21,60.0,COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1,4
+neg,val,1381,NEG-C009313,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,[M-H]-,496801,496803,477.15549,129,20.0,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,7
+neg,val,1382,NEG-C009314,COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1,[M-H]-,358981,358983,438.21468,18,20.0,COc1ncc([C@H](CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1,4
+neg,val,1383,NEG-C009319,COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1,[M-H]-,118450,118452,299.05928,7,60.0,COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1,4
+neg,val,1384,NEG-C009323,COc1ccc2[nH]c(C)c(C(=O)O)c2c1,[M-H]-,11964,11966,204.06662,7,60.0,COc1cc2c(cc1)[nH]c(C)c2C(=O)O,4
+neg,val,1385,NEG-C009326,COc1ccc2[nH]cc(C(=O)O)c2c1,[M-H]-,9795,9797,190.05097,8,20.0,COc1cc2c(cc1)[nH]cc2C(=O)O,4
+neg,val,1386,NEG-C009330,COc1ccc2[nH]cc(CC(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)c2c1,[M-H]-,225692,225694,341.16192,10,20.0,COc1cc2c(cc1)[nH]cc2CC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C,4
+neg,val,1387,NEG-C009331,COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1,[M-H]-,260146,260148,369.13907,43,20.0,COc1cc2c(cc1)[nH]cc2CC(=O)NC1CCN(c2nccs2)CC1,4
+neg,val,1388,NEG-C009345,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,[M-H]-,466727,466729,311.10373,25,20.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,4
+neg,val,1389,NEG-C009347,COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1,[M-H]-,378393,378395,476.17619,43,20.0,COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1,7
+neg,val,1390,NEG-C009348,COc1ccc2[nH]cc(CCNC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)c2c1,[M-H]-,378134,378136,416.19797,34,20.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cn(CC(C)C)c(=O)c2ccccc12,6
+neg,val,1391,NEG-C009350,COc1ccc2[nH]cc(CCNC(=O)c3sc(NC(=O)CCC(=O)O)nc3C)c2c1,[M-H]-,287950,287952,429.12382,36,20.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1c(C)nc(NC(=O)CCC(=O)O)s1,7
+neg,val,1392,NEG-C009360,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,[M-H]-,333239,333241,394.12961,31,60.0,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,7
+neg,val,1393,NEG-C009367,COc1ccc2c(NC3CCCN(c4cc(C)nn4C)C3)ncnc2c1F,[M-H]-,261643,261645,369.18446,58,60.0,COc1c(F)c2ncnc(NC3CCCN(c4cc(C)nn4C)C3)c2cc1,4
+neg,val,1394,NEG-C009372,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,[M-H]-,37167,37169,240.07785,5,30.0,COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1,4
+neg,val,1395,NEG-C009384,COc1ccc2c(c1)OCCN(C(=O)c1csc(NC(C)=O)n1)C2,[M-H]-,131341,131343,346.0867,35,30.0,COc1cc2c(cc1)CN(C(=O)c1csc(NC(C)=O)n1)CCO2,7
+neg,val,1396,NEG-C009397,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,[M-H]-,332879,332881,390.14593,26,20.0,COc1cc2c(cc1)n(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2,4
+neg,val,1397,NEG-C009401,COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1,[M-H]-,410165,410167,586.13059,8,60.0,COc1cc2c(cc1)cc(-c1cc(-c3cc(Cl)cc(Cl)c3)nn1[C@@H](C)c1ccc(C(=O)NCCC(=O)O)cc1)cc2,7
+neg,val,1398,NEG-C009412,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1,[M-H]-,541576,541578,364.10129,6,45.0,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,4
+neg,val,1399,NEG-C009422,COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1,[M-H]-,198867,198869,383.0375,10,20.0,COc1nn2cc(-c3cc(NC(=O)c4cccs4)c(Cl)cc3)nc2cc1,2
+neg,val,1400,NEG-C009429,COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1,[M-H]-,124041,124043,312.08122,11,60.0,COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1,7
+neg,val,1401,NEG-C009438,COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1,[M-H]-,385614,385616,461.17498,6,30.0,COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCN(C)CC4)c(O)cc3)c2c1,3
+neg,val,1402,NEG-C009439,COc1ccc2ncc(Cl)c(NCC(C)(C)C(N)=O)c2c1,[M-H]-,98237,98239,306.10148,9,20.0,COc1cc2c(NCC(C)(C)C(N)=O)c(Cl)cnc2cc1,4
+neg,val,1403,NEG-C009442,COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1,[M-H]-,179914,179916,299.14012,10,60.0,COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1,7
+neg,val,1404,NEG-C009445,COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1,[M-H]-,199951,199953,343.08997,16,60.0,COc1cc2c(C(=O)Nc3cc(OC(F)F)ccc3)ccnc2cc1,7
+neg,val,1405,NEG-C009447,COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1,[M-H]-,160374,160376,333.11055,31,20.0,COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1,4
+neg,val,1406,NEG-C009452,COc1cccc(-c2c[nH]cc2C(=O)O)c1,[M-H]-,23130,23132,216.06662,30,20.0,COc1cccc(-c2c[nH]cc2C(=O)O)c1,3
+neg,val,1407,NEG-C009457,COc1cccc(-c2cc(C(=O)Nc3cnn(CC(N)=O)c3)[nH]n2)c1,[M-H]-,128944,128946,339.12111,10,60.0,COc1cccc(-c2n[nH]c(C(=O)Nc3cn(CC(N)=O)nc3)c2)c1,7
+neg,val,1408,NEG-C009460,COc1cccc(-c2cc(NC(=O)c3cccc(-n4cccn4)n3)n(C)n2)c1,[M-H]-,278534,278536,373.14185,26,45.0,COc1cccc(-c2nn(C)c(NC(=O)c3nc(-n4cccn4)ccc3)c2)c1,4
+neg,val,1409,NEG-C009468,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,[M-H]-,541676,541678,395.1071,25,60.0,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,4
+neg,val,1410,NEG-C009471,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1,[M-H]-,350061,350063,434.118,24,60.0,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1,7
+neg,val,1411,NEG-C009476,COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1,[M-H]-,64226,64228,288.09898,19,30.0,COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1,7
+neg,val,1412,NEG-C009477,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,[M-H]-,121579,121581,341.07139,80,20.0,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,4
+neg,val,1413,NEG-C009481,COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1,[M-H]-,306359,306361,429.06813,8,20.0,COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cc(Cl)ccc1,3
+neg,val,1414,NEG-C009496,COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1,[M-H]-,175669,175671,312.13537,11,20.0,COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1,7
+neg,val,1415,NEG-C009504,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,[M-H]-,135286,135288,333.10921,14,20.0,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,7
+neg,val,1416,NEG-C009505,COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC,[M-H]-,336188,336190,408.13874,3,20.0,COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC,1
+neg,val,1417,NEG-C009515,COc1cccc(C(C)(C)c2oc3cc(Br)ccc3c2C(=O)O)c1,[M-H]-,242454,242456,387.02375,13,15.0,COc1cccc(C(C)(C)c2oc3cc(Br)ccc3c2C(=O)O)c1,7
+neg,val,1418,NEG-C009517,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1,[M-H]-,457327,457329,303.09865,18,60.0,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,7
+neg,val,1419,NEG-C009522,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,[M-H]-,547349,547351,425.15405,24,20.0,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,4
+neg,val,1420,NEG-C009523,COc1cccc(C)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3CCC[C@H]4[C@H]3C=C[C@@H]3CCCC/C=C/[C@H]5C=C(C(=O)O)[C@@H](C)C[C@@]56OC(=O)C(=C6O)OC(=O)[C@@]34C)O[C@@H]2C)O[C@H](C)[C@H]1O,[M-H]-,424950,424952,919.41216,10,20.0,COc1cccc(C)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3CCC[C@H]4[C@H]3C=C[C@@H]3CCCC/C=C/[C@H]5C=C(C(=O)O)[C@@H](C)C[C@@]56OC(=O)C(=C6O)OC(=O)[C@@]34C)O[C@@H]2C)O[C@H](C)[C@H]1O,5
+neg,val,1421,NEG-C009526,COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1,[M-H]-,311273,311275,378.14593,30,20.0,COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1,7
+neg,val,1422,NEG-C009528,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,[M-H]-,486964,486966,398.10677,146,20.0,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,7
+neg,val,1423,NEG-C009533,COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1,[M-H]-,88301,88303,313.07647,17,20.0,COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1,3
+neg,val,1424,NEG-C009536,COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1,[M-H]-,147318,147320,290.13978,6,20.0,COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1,7
+neg,val,1425,NEG-C009539,COc1cccc(CC(NS(=O)(=O)c2ccoc2)C(=O)O)c1,[M-H]-,65010,65012,324.05473,32,60.0,COc1cccc(CC(NS(=O)(=O)c2cocc2)C(=O)O)c1,7
+neg,val,1426,NEG-C009541,COc1cccc(CC2CCCN2C(=O)c2cncc(C(=O)O)c2)c1,[M-H]-,252927,252929,339.13503,8,60.0,COc1cccc(CC2CCCN2C(=O)c2cc(C(=O)O)cnc2)c1,7
+neg,val,1427,NEG-C009545,COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1,[M-H]-,99508,99510,289.11938,11,60.0,COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1,4
+neg,val,1428,NEG-C009553,COc1cccc(CN(C)C(=O)c2ccc(C(=O)O)cn2)c1,[M-H]-,127484,127486,299.10373,39,20.0,COc1cccc(CN(C)C(=O)c2ncc(C(=O)O)cc2)c1,7
+neg,val,1429,NEG-C009555,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,[M-H]-,371078,371080,440.21909,11,30.0,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,7
+neg,val,1430,NEG-C009559,COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1,[M-H]-,177358,177360,324.1466,15,20.0,COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1,4
+neg,val,1431,NEG-C009576,COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,[M-H]-,194826,194828,318.16456,7,30.0,COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,8
+neg,val,1432,NEG-C009578,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1,[M-H]-,284287,284289,485.09344,20,20.0,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1,3
+neg,val,1433,NEG-C009587,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,[M-H]-,451541,451543,305.07139,9,20.0,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,7
+neg,val,1434,NEG-C009588,COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1,[M-H]-,369708,369710,450.21468,6,20.0,COc1cccc(NC(=O)N(Cc2nnc3CCCCCn32)c2cc(OC)c(OC)cc2)c1,1
+neg,val,1435,NEG-C009590,COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC,[M-H]-,315279,315281,435.16495,3,20.0,COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC,3
+neg,val,1436,NEG-C009632,COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1,[M-H]-,373920,373922,486.14463,36,20.0,COc1cccc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C(F)(F)F)c1,5
+neg,val,1437,NEG-C009638,COc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)cc(C(=O)N3CCSCC3)nc12,[M-H]-,314034,314036,457.10097,8,20.0,COc1c2nc(C(=O)N3CCSCC3)cc(Nc3ccc(S(N)(=O)=O)cc3)c2ccc1,7
+neg,val,1438,NEG-C009646,COc1cccc2c1OCC(C(=O)O)C2,[M-H]-,13779,13781,207.06628,7,60.0,COc1cccc2c1OCC(C(=O)O)C2,4
+neg,val,1439,NEG-C009667,COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1,[M-H]-,211648,211650,369.10269,9,20.0,COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1,4
+neg,val,1440,NEG-C009670,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,[M-H]-,506820,506822,244.06153,27,20.0,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,7
+neg,val,1441,NEG-C009680,COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1,[M-H]-,262404,262406,356.16158,28,45.0,COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1,4
+neg,val,1442,NEG-C009681,COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1,[M-H]-,200588,200590,317.1044,4,60.0,COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1,3
+neg,val,1443,NEG-C009690,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,[M-H]-,350254,350256,430.15208,19,20.0,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,7
+neg,val,1444,NEG-C009692,COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,[M-H]-,385961,385963,440.2092,5,20.0,COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,7
+neg,val,1445,NEG-C009704,COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1,[M-H]-,357341,357343,412.17656,28,20.0,COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1,3
+neg,val,1446,NEG-C009710,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,[M-H]-,548597,548599,447.12294,10,20.0,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,5
+neg,val,1447,NEG-C009712,COc1ccccc1CC(C)CC(=O)N1CCN(c2nnc(C)c(C)c2C(N)=O)CC1,[M-H]-,359762,359764,424.23541,6,60.0,COc1ccccc1CC(C)CC(=O)N1CCN(c2c(C(N)=O)c(C)c(C)nn2)CC1,4
+neg,val,1448,NEG-C009720,COc1ccccc1CN(CC1CCCO1)C(=O)c1cccc2[nH]c(=O)oc12,[M-H]-,313316,313318,381.1456,22,45.0,COc1ccccc1CN(CC1CCCO1)C(=O)c1c2oc(=O)[nH]c2ccc1,6
+neg,val,1449,NEG-C009727,COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,[M-H]-,251952,251954,356.14159,8,20.0,COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,4
+neg,val,1450,NEG-C009732,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,[M-H]-,278354,278356,425.07476,10,60.0,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,5
+neg,val,1451,NEG-C009739,COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,[M-H]-,269347,269349,373.18813,34,45.0,COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,7
+neg,val,1452,NEG-C009749,COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,[M-H]-,248681,248683,435.1398,37,20.0,COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,3
+neg,val,1453,NEG-C009773,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,[M-H]-,392856,392858,550.17658,64,20.0,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,27
+neg,val,1454,NEG-C009777,COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1,[M-H]-,307707,307709,412.08603,13,20.0,COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1,7
+neg,val,1455,NEG-C009782,COc1ccccc1S(=O)(=O)N[C@H](CO)C(=O)O,[M-H]-,4164,4166,274.03908,59,20.0,COc1ccccc1S(=O)(=O)N[C@H](CO)C(=O)O,7
+neg,val,1456,NEG-C009783,COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,[M-H]-,131381,131383,346.0867,12,20.0,COc1ccccc1S(=O)(=O)Nc1cc2c(cc1)NC(=O)N(C)C2,3
+neg,val,1457,NEG-C009785,COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1,[M-H]-,399089,399091,568.17591,22,20.0,COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1,4
+neg,val,1458,NEG-C009791,COc1ccnc(N2CCN(C(C)C(=O)O)CC2)n1,[M-H]-,31650,31652,265.13061,3,45.0,COc1nc(N2CCN(C(C)C(=O)O)CC2)ncc1,4
+neg,val,1459,NEG-C009794,COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1,[M-H]-,303409,303411,414.1071,6,60.0,COc1c(C(=O)NC(=O)Nc2cc(C(F)(F)F)c(-c3ccccc3)cc2)cncc1,4
+neg,val,1460,NEG-C009811,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,[M-H]-,97650,97652,326.1371,4,45.0,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,4
+neg,val,1461,NEG-C009813,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1,[M-H]-,508239,508241,329.08128,32,60.0,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,7
+neg,val,1462,NEG-C009820,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1,[M-H]-,548560,548562,459.11325,4,60.0,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,7
+neg,val,1463,NEG-C009826,COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1,[M-H]-,398150,398152,659.1409,89,20.0,COc1nc(Nc2c(N[C@@H](c3c4OC(F)(F)Oc4ccc3)c3c(Cl)cccn3)ccc(S(C)(=O)=O)c2)nc(N2CCNCC2)n1,7
+neg,val,1464,NEG-C009832,COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O,[M-H]-,400505,400507,587.24574,22,20.0,COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1,4
+neg,val,1465,NEG-C009846,COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F,[M-H]-,342986,342988,516.19471,8,20.0,COc1c(F)cc(Nc2c(-c3nc(N)nc(C)n3)cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cn2)cn1,5
+neg,val,1466,NEG-C009859,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,[M-H]-,52315,52317,294.15716,5,30.0,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,4
+neg,val,1467,NEG-C009863,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,[M-H]-,380952,380954,488.25279,28,20.0,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,3
+neg,val,1468,NEG-C009868,CP(C)(=O)c1csc(C(=O)O)c1,[M-H]-,434693,434695,202.99373,42,20.0,CP(C)(=O)c1csc(C(=O)O)c1,4
+neg,val,1469,NEG-C009869,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,[M-H]-,506267,506269,294.0981,17,30.0,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,7
+neg,val,1470,NEG-C009873,CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1,[M-H]-,99204,99206,305.09654,24,45.0,CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1,7
+neg,val,1471,NEG-C009882,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,[M-H]-,401814,401816,579.12746,7,30.0,CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1,25
+neg,val,1472,NEG-C009883,CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1,[M-H]-,27956,27958,360.03295,44,60.0,CS(=O)(=O)CCNS(=O)(=O)c1cnc(N2C(=O)CCC2=O)cc1,7
+neg,val,1473,NEG-C009899,CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1,[M-H]-,187306,187308,365.11767,5,20.0,CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1,4
+neg,val,1474,NEG-C009910,CS(=O)(=O)N1CCCC(NC(=O)c2cccc(Cl)c2)C1,[M-H]-,46531,46533,315.05757,22,20.0,CS(=O)(=O)N1CCCC(NC(=O)c2cc(Cl)ccc2)C1,4
+neg,val,1475,NEG-C009923,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1,[M-H]-,338246,338248,487.09378,15,20.0,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1,7
+neg,val,1476,NEG-C009926,CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1,[M-H]-,436076,436078,234.04417,13,30.0,CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1,7
+neg,val,1477,NEG-C009941,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F,[M-H]-,454534,454536,327.08203,150,60.0,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,7
+neg,val,1478,NEG-C009942,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,[M-H]-,159855,159857,373.04998,16,30.0,CS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1,15
+neg,val,1479,NEG-C009946,CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1,[M-H]-,49013,49015,297.09145,84,20.0,CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1,7
+neg,val,1480,NEG-C009947,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1,[M-H]-,86798,86800,371.00294,18,60.0,CS(=O)(=O)Nc1ccc(C(=O)NCc2c(Cl)cc(Cl)cc2)cc1,7
+neg,val,1481,NEG-C009950,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(F)c1,[M-H]-,16281,16283,321.03845,15,45.0,CS(=O)(=O)Nc1cc(F)c(S(=O)(=O)N2CCCC2)cc1,7
+neg,val,1482,NEG-C009954,CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,[M-H]-,273651,273653,513.98483,9,30.0,CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12,7
+neg,val,1483,NEG-C009961,CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1,[M-H]-,29564,29566,315.04787,12,15.0,CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1,7
+neg,val,1484,NEG-C009974,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,[M-H]-,510443,510445,342.04754,16,15.0,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,4
+neg,val,1485,NEG-C009975,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1,[M-H]-,544439,544441,435.09326,8,20.0,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,7
+neg,val,1486,NEG-C009978,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,[M-H]-,198137,198139,481.92668,60,20.0,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,7
+neg,val,1487,NEG-C009994,CS(=O)(=O)c1ccnc(NC(=O)NCCC2CCC(F)(F)C2)c1,[M-H]-,73058,73060,346.10424,26,60.0,CS(=O)(=O)c1cc(NC(=O)NCCC2CCC(F)(F)C2)ncc1,4
+neg,val,1488,NEG-C009996,CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,[M-H]-,218011,218013,391.07917,25,20.0,CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,7
+neg,val,1489,NEG-C010005,CSC1=N[S@@+]([O-])c2ccccc2N1,[M-H]-,438410,438412,211.00053,21,30.0,CSC1=N[S@@+]([O-])c2ccccc2N1,15
+neg,val,1490,NEG-C010009,CSCC(C)C(=O)N1CCOCC1CC(=O)O,[M-H]-,18925,18927,260.0962,19,15.0,CSCC(C)C(=O)N1CCOCC1CC(=O)O,4
+neg,val,1491,NEG-C010019,CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,[M-H]-,72128,72130,305.10777,13,60.0,CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,12
+neg,val,1492,NEG-C010031,CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,[M-H]-,113335,113337,344.09957,17,30.0,CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,4
+neg,val,1493,NEG-C010032,CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,[M-H]-,77637,77639,330.08392,20,30.0,CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,4
+neg,val,1494,NEG-C010033,CSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)O,[M-H]-,26907,26909,345.02205,61,20.0,CSCCC(NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)o2)C(=O)O,7
+neg,val,1495,NEG-C010040,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,[M-H]-,313993,313995,425.1289,39,30.0,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,4
+neg,val,1496,NEG-C010054,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,[M-H]-,545389,545391,411.1384,10,20.0,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,7
+neg,val,1497,NEG-C010064,CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[M-H]-,424464,424466,1061.38665,30,20.0,CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,3
+neg,val,1498,NEG-C010065,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,[M-H]-,395637,395639,572.21844,79,20.0,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,4
+neg,val,1499,NEG-C010071,CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O,[M-H]-,313201,313203,381.12784,54,20.0,CSCC[C@H](NC(=O)c1cc2c(cc1)ccn2Cc1ccccc1)C(=O)O,4
+neg,val,1500,NEG-C010079,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1,[M-H]-,493170,493172,501.15705,10,20.0,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,4
+neg,val,1501,NEG-C010080,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,[M-H]-,338720,338722,383.13225,23,60.0,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,4
+neg,val,1502,NEG-C010085,CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1,[M-H]-,91069,91071,316.05838,39,20.0,CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1,4
+neg,val,1503,NEG-C010087,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,[M-H]-,487238,487240,401.1096,3,20.0,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,0
+neg,val,1504,NEG-C010088,CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1,[M-H]-,132159,132161,326.10811,10,20.0,CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1,7
+neg,val,1505,NEG-C010089,CSc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1,[M-H]-,358029,358031,435.19725,95,20.0,CSc1ccc(NC(=O)N2CCC3(C2)Nc2c(N=C3NC3CCCC3)nccc2)cc1,7
+neg,val,1506,NEG-C010098,CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,[M-H]-,246750,246752,385.08637,4,15.0,CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,4
+neg,val,1507,NEG-C010103,CSc1n[nH]c(NCc2cccc(C)c2)n1,[M-H]-,448146,448148,233.08664,8,20.0,CSc1n[nH]c(NCc2cccc(C)c2)n1,7
+neg,val,1508,NEG-C010113,CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N,[M-H]-,132239,132241,358.08018,9,20.0,CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N,7
+neg,val,1509,NEG-C010116,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,[M-H]-,533819,533821,428.0679,5,30.0,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,4
+neg,val,1510,NEG-C010120,CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,[M-H]-,80504,80506,356.94284,39,20.0,CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1,9
+neg,val,1511,NEG-C010124,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1,[M-H]-,516228,516230,412.98606,7,60.0,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,7
+neg,val,1512,NEG-C010136,CSc1ncccc1C(=O)NCC(C)(O)c1cccs1,[M-H]-,66449,66451,307.05804,36,20.0,CSc1ncccc1C(=O)NCC(C)(O)c1cccs1,7
+neg,val,1513,NEG-C010141,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1,[M-H]-,478303,478305,435.04548,12,15.0,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,7
+neg,val,1514,NEG-C010142,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,[M-H]-,504503,504505,326.02095,9,30.0,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,4
+neg,val,1515,NEG-C010146,CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2,[M-H]-,260602,260604,353.14416,150,20.0,CSc1nc2c(nn1)-c1ccccc1NC(C1CC=C(C)CC1C)O2,7
+neg,val,1516,NEG-C010161,C[C@@H](C(=O)O)n1sc2ccccc2c1=O,[M-H]-,9877,9879,222.02304,17,60.0,C[C@@H](C(=O)O)n1sc2ccccc2c1=O,7
+neg,val,1517,NEG-C010162,C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,[M-H]-,41475,41477,311.07836,16,20.0,C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,7
+neg,val,1518,NEG-C010163,C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21,[M-H]-,405461,405463,569.11938,3,45.0,C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2,6
+neg,val,1519,NEG-C010175,C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1,[M-H]-,188376,188378,329.16192,35,20.0,C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1,7
+neg,val,1520,NEG-C010190,C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,[M-H]-,226892,226894,474.10868,85,60.0,C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)[C@@H](O)CO,7
+neg,val,1521,NEG-C010198,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,[M-H]-,544294,544296,499.2998,19,60.0,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,5
+neg,val,1522,NEG-C010205,C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1,[M-H]-,211701,211703,353.12553,15,20.0,C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1,4
+neg,val,1523,NEG-C010209,C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,[M-H]-,348534,348536,453.11035,4,20.0,C[C@@H](Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O,7
+neg,val,1524,NEG-C010214,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1,[M-H]-,478597,478599,381.10269,11,45.0,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,4
+neg,val,1525,NEG-C010215,C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O,[M-H]-,44137,44139,232.09792,3,60.0,C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O,7
+neg,val,1526,NEG-C010220,C[C@@H]1C(=O)O[C@H]2C[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@]21O,[M-H]-,293864,293866,423.12967,10,45.0,C[C@@H]1C(=O)O[C@H]2C[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@]21O,3
+neg,val,1527,NEG-C010225,C[C@@H]1C(=O)c2c(O)c3c(c(C(CC(=O)O)c4ccccc4)c2O[C@@H]1C)OC(C)(C)C=C3,[M-H]-,377839,377841,421.16566,41,60.0,C[C@@H]1C(=O)c2c(O[C@@H]1C)c(C(CC(=O)O)c1ccccc1)c1OC(C)(C)C=Cc1c2O,4
+neg,val,1528,NEG-C010230,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O,[M-H]-,400635,400637,514.24464,58,20.0,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc3c1O2,4
+neg,val,1529,NEG-C010232,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O,[M-H]-,396229,396231,486.24973,52,60.0,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N(CCCC(=O)O)Cc3c1O2,4
+neg,val,1530,NEG-C010238,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[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](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M-H]-,422684,422686,883.46967,4,20.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[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](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,3
+neg,val,1531,NEG-C010246,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,[M-H]-,554024,554026,503.33781,4,20.0,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,2
+neg,val,1532,NEG-C010255,C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F,[M-H]-,370895,370897,507.20923,30,60.0,C[C@@H]1CN(c2ncc(Cl)c(Nc3cc4c(cc3)n(C)c(=O)n4CCC(C)(C)O)n2)C[C@H](C)C1(F)F,4
+neg,val,1533,NEG-C010257,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,[M-H]-,109093,109095,302.16225,12,60.0,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,4
+neg,val,1534,NEG-C010260,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,[M-H]-,472321,472323,363.06409,27,20.0,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,7
+neg,val,1535,NEG-C010262,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,[M-H]-,393057,393059,519.13467,3,20.0,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,1
+neg,val,1536,NEG-C010263,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,[M-H]-,491091,491093,471.15896,11,60.0,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,15
+neg,val,1537,NEG-C010266,C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1,[M-H]-,943,945,193.05063,95,20.0,C[C@@H]1Cc2c(C(=O)O1)c(O)cc(O)c2,7
+neg,val,1538,NEG-C010270,C[C@@H]1Nc2cc(C#N)ccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C,[M-H]-,143676,143678,315.14626,127,20.0,C[C@@H]1Nc2c(ccc(C#N)c2)NC(=O)[C@H]1NC(=O)OC(C)(C)C,15
+neg,val,1539,NEG-C010281,C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,412919,412921,739.2091,33,20.0,C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,4
+neg,val,1540,NEG-C010282,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]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,301310,301312,461.16645,3,20.0,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]2O)[C@H](O)[C@H](O)[C@H]1O,4
+neg,val,1541,NEG-C010284,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,403559,403561,623.19814,37,45.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7
+neg,val,1542,NEG-C010286,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,403659,403661,623.19814,81,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,val,1543,NEG-C010290,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](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]-,554710,554712,755.20402,3,20.0,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](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,4
+neg,val,1544,NEG-C010298,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](CO)[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]-,554762,554764,755.20402,9,45.0,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](CO)[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,val,1545,NEG-C010301,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[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]-,418970,418972,901.26193,50,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[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,3
+neg,val,1546,NEG-C010303,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[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]-,412874,412876,723.21419,5,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[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,2
+neg,val,1547,NEG-C010304,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(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]-,394851,394853,595.16684,35,45.0,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,4
+neg,val,1548,NEG-C010312,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,392537,392539,559.14571,128,20.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,4
+neg,val,1549,NEG-C010322,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]3OC[C@](O)(CO)[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]-,414266,414268,755.2404,11,45.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,13
+neg,val,1550,NEG-C010327,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@@H](CO)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,426566,426568,1251.56515,16,45.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@@H](CO)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,val,1551,NEG-C010331,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,428427,428429,1409.65945,5,20.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,3
+neg,val,1552,NEG-C010339,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](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O,[M-H]-,406794,406796,669.20362,7,45.0,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](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H]1O,5
+neg,val,1553,NEG-C010343,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,423308,423310,909.48532,18,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,val,1554,NEG-C010344,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[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]-,423658,423660,939.49589,6,60.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,val,1555,NEG-C010349,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)O[C@H](C)[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]-,425696,425698,1103.52798,9,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)O[C@H](C)[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,4
+neg,val,1556,NEG-C010366,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,423752,423754,955.4908,7,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5
+neg,val,1557,NEG-C010367,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,423986,423988,941.51154,13,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,2
+neg,val,1558,NEG-C010384,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(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]-,397841,397843,615.09916,15,30.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(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,4
+neg,val,1559,NEG-C010391,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)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]-,413009,413011,771.19893,25,60.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)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,val,1560,NEG-C010399,C[C@@H]1O[C@@H](Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,275862,275864,447.0569,35,20.0,C[C@@H]1O[C@@H](Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)[C@H](O)[C@H](O)[C@H]1O,7
+neg,val,1561,NEG-C010406,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,410881,410883,725.19345,5,20.0,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,4
+neg,val,1562,NEG-C010407,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,393542,393544,593.15119,8,60.0,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,6
+neg,val,1563,NEG-C010408,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,393977,393979,609.14611,43,60.0,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,7
+neg,val,1564,NEG-C010413,C[C@@H]1O[C@@H]1P(=O)(O)O,[M-H]-,499516,499518,137.00092,6,60.0,C[C@@H]1O[C@@H]1P(=O)(O)O,3
+neg,val,1565,NEG-C010420,C[C@@](OC(=O)/C=C/c1ccc(O)c(O)c1)(C(=O)O)[C@@H](O)CO,[M-H]-,67770,67772,311.07724,15,15.0,C[C@@](OC(=O)/C=C/c1cc(O)c(O)cc1)(C(=O)O)[C@@H](O)CO,4
+neg,val,1566,NEG-C010421,C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1,[M-H]-,143050,143052,319.12995,31,20.0,C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1,7
+neg,val,1567,NEG-C010451,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]3C[C@H](O)[C@]12C,[M-H]-,390173,390175,498.28948,6,75.0,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]3C[C@H](O)[C@]12C,13
+neg,val,1568,NEG-C010462,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]3CC(=O)[C@]12C,[M-H]-,549972,549974,389.26973,3,20.0,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]3CC(=O)[C@]12C,3
+neg,val,1569,NEG-C010466,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,[M-H]-,498849,498851,619.36001,21,60.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,4
+neg,val,1570,NEG-C010472,C[C@H](CCC(=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]-,372848,372850,391.28538,3,20.0,C[C@H](CCC(=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,2
+neg,val,1571,NEG-C010474,C[C@H](CCC(=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]3C[C@H](O)[C@]12C,[M-H]-,372964,372966,407.2803,3,20.0,C[C@H](CCC(=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]3C[C@H](O)[C@]12C,4
+neg,val,1572,NEG-C010482,C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,[M-H]-,340419,340421,382.166,20,20.0,C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,7
+neg,val,1573,NEG-C010491,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,[M-H]-,521811,521813,354.02475,9,20.0,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,4
+neg,val,1574,NEG-C010496,C[C@H](NC(=O)C1CCCCC1)C(=O)O,[M-H]-,5659,5661,198.11357,6,20.0,C[C@H](NC(=O)C1CCCCC1)C(=O)O,5
+neg,val,1575,NEG-C010497,C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O,[M-H]-,381790,381792,485.24056,22,20.0,C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O,4
+neg,val,1576,NEG-C010501,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,[M-H]-,249100,249102,320.14045,17,45.0,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,4
+neg,val,1577,NEG-C010519,C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1,[M-H]-,65794,65796,330.1071,18,60.0,C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1,7
+neg,val,1578,NEG-C010521,C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1,[M-H]-,328486,328488,412.07574,56,20.0,C[C@H](NC(=O)c1c(Oc2ccc(F)cc2)ccc(Cl)c1)c1ccc(C(=O)O)cc1,4
+neg,val,1579,NEG-C010527,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1,[M-H]-,107747,107749,359.08378,10,60.0,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1,7
+neg,val,1580,NEG-C010545,C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1,[M-H]-,440240,440242,236.07891,44,20.0,C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1,4
+neg,val,1581,NEG-C010547,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,[M-H]-,103128,103130,288.13537,20,30.0,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,7
+neg,val,1582,NEG-C010548,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1,[M-H]-,468276,468278,405.05678,7,30.0,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,7
+neg,val,1583,NEG-C010579,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12,[M-H]-,451947,451949,271.13128,4,20.0,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,7
+neg,val,1584,NEG-C010585,C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1,[M-H]-,174524,174526,383.13365,11,20.0,C[C@H]1Cc2c([nH]nc2C(=O)NCCOc2ncccc2C(F)(F)F)[C@@H](C)O1,4
+neg,val,1585,NEG-C010591,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O,[M-H]-,44567,44569,248.09283,16,60.0,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O,7
+neg,val,1586,NEG-C010597,C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,[M-H]-,423759,423761,955.4908,11,30.0,C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,5
+neg,val,1587,NEG-C010609,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,[M-H]-,200108,200110,429.05376,3,15.0,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,6
+neg,val,1588,NEG-C010617,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,[M-H]-,380425,380427,537.16136,24,20.0,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(O)c(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,6
+neg,val,1589,NEG-C010625,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,[M-H]-,381365,381367,459.20244,98,20.0,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,7
+neg,val,1590,NEG-C010632,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,[M-H]-,501873,501875,218.04925,7,20.0,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,4
+neg,val,1591,NEG-C010644,C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1,[M-H]-,12593,12595,268.03168,13,60.0,C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1,7
+neg,val,1592,NEG-C010645,C[S+]([O-])CC[C@H](N)C(=O)O,[M-H]-,426897,426899,164.03869,12,15.0,C[S+]([O-])CC[C@H](N)C(=O)O,5
+neg,val,1593,NEG-C010664,Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1c1ccccc1,[M-H]-,221491,221493,342.14593,20,60.0,Cc1c(CCC(=O)N2CCOCC2c2ccccc2)c(=O)[nH]c(=O)[nH]1,7
+neg,val,1594,NEG-C010672,Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C,[M-H]-,346993,346995,372.26565,6,60.0,Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C,3
+neg,val,1595,NEG-C010676,Cc1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(=O)O,[M-H]-,139233,139235,348.10235,20,20.0,Cc1c(C(=O)O)nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]1,7
+neg,val,1596,NEG-C010689,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,[M-H]-,176905,176907,308.15168,47,20.0,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,7
+neg,val,1597,NEG-C010697,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,[M-H]-,487390,487392,348.17175,13,20.0,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,7
+neg,val,1598,NEG-C010703,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1,[M-H]-,508340,508342,283.11219,6,60.0,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,4
+neg,val,1599,NEG-C010715,Cc1[nH]nc(C(=O)N2CC(C)C2)c1Br,[M-H]-,440808,440810,256.0091,5,60.0,Cc1c(Br)c(C(=O)N2CC(C)C2)n[nH]1,4
+neg,val,1600,NEG-C010718,Cc1[nH]nc(C(F)(F)F)c1C(=O)O,[M-H]-,429605,429607,193.02304,15,30.0,Cc1c(C(=O)O)c(C(F)(F)F)n[nH]1,7
+neg,val,1601,NEG-C010723,Cc1[nH]nc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1C,[M-H]-,180803,180805,311.15135,16,60.0,Cc1c(C)c(NC(=O)c2ccc(CN3CCCC3=O)cc2)n[nH]1,4
+neg,val,1602,NEG-C010729,Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,[M-H]-,364822,364824,396.18298,3,30.0,Cc1c2cc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3)ccc2n[nH]1,3
+neg,val,1603,NEG-C010744,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,[M-H]-,499450,499452,827.20472,30,20.0,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,4
+neg,val,1604,NEG-C010748,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,[M-H]-,406208,406210,469.24967,58,20.0,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2,15
+neg,val,1605,NEG-C010749,Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12,[M-H]-,259615,259617,321.17208,7,20.0,Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12,4
+neg,val,1606,NEG-C010764,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,[M-H]-,489646,489648,434.12923,39,20.0,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,7
+neg,val,1607,NEG-C010770,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,[M-H]-,523592,523594,408.14013,4,20.0,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,5
+neg,val,1608,NEG-C010771,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N,[M-H]-,96762,96764,318.09179,35,20.0,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N,5
+neg,val,1609,NEG-C010777,Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C,[M-H]-,228035,228037,328.16667,18,20.0,Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C,7
+neg,val,1610,NEG-C010781,Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2ccc(F)cc12,[M-H]-,38368,38370,280.04492,33,20.0,Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2c1cc(F)cc2,7
+neg,val,1611,NEG-C010782,Cc1c(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)nc2)cnn1C,[M-H]-,63446,63448,311.11252,15,30.0,Cc1c(C(=O)N[C@@H](C)c2cnc(C(F)(F)F)cc2)cnn1C,4
+neg,val,1612,NEG-C010791,Cc1c(C(=O)Nc2ccc(OC(F)F)nc2)cnn1C1CCOCC1,[M-H]-,133898,133900,351.12742,8,45.0,Cc1c(C(=O)Nc2cnc(OC(F)F)cc2)cnn1C1CCOCC1,7
+neg,val,1613,NEG-C010796,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,[M-H]-,118748,118750,311.07051,12,30.0,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,7
+neg,val,1614,NEG-C010826,Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2,[M-H]-,72719,72721,249.11323,19,30.0,Cc1c(C)c2c(CC[C@](C)(C(=O)O)O2)c(C)c1O,7
+neg,val,1615,NEG-C010830,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,[M-H]-,375777,375779,447.15616,36,20.0,Cc1c(C)c2c(cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)oc1=O,7
+neg,val,1616,NEG-C010836,Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1ccccc1,[M-H]-,142503,142505,319.11219,22,20.0,Cc1c(NS(=O)(=O)c2ccccc2)onc1C1CCCCC1,7
+neg,val,1617,NEG-C010839,Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12,[M-H]-,353147,353149,440.13826,63,20.0,Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12,4
+neg,val,1618,NEG-C010844,Cc1c(CC(=O)N[C@H](CCCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,[M-H]-,262538,262540,404.14632,26,20.0,Cc1c(CC(=O)N[C@H](CCCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,4
+neg,val,1619,NEG-C010845,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12,[M-H]-,380782,380784,484.20892,6,20.0,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3c(cc12)c(C(C)(C)C)co3,4
+neg,val,1620,NEG-C010864,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,[M-H]-,505557,505559,262.08333,15,20.0,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,4
+neg,val,1621,NEG-C010873,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,[M-H]-,475201,475203,329.13292,5,45.0,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,7
+neg,val,1622,NEG-C010903,Cc1c(F)cccc1S(=O)(=O)NCCc1cnoc1,[M-H]-,25345,25347,283.05581,15,20.0,Cc1c(F)cccc1S(=O)(=O)NCCc1conc1,7
+neg,val,1623,NEG-C010905,Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-],[M-H]-,194624,194626,334.17723,7,20.0,Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-],7
+neg,val,1624,NEG-C010917,Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1,[M-H]-,176759,176761,308.15168,25,60.0,Cc1c(C2CC2)[nH]nc1NC(=O)c1cc(N(C)C)cc(C#N)c1,7
+neg,val,1625,NEG-C010923,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1,[M-H]-,498869,498871,578.27728,50,20.0,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,4
+neg,val,1626,NEG-C010924,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1,[M-H]-,475686,475688,373.13399,44,45.0,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,7
+neg,val,1627,NEG-C010926,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,[M-H]-,528413,528415,327.09058,16,20.0,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,7
+neg,val,1628,NEG-C010949,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,[M-H]-,262161,262163,340.16667,4,20.0,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,3
+neg,val,1629,NEG-C010956,Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2,[M-H]-,405767,405769,453.20713,3,45.0,Cc1c(OCc2cc(-c3ccc(C(=O)O)cc3)ccc2)cc2CC(C3CCCC3)C(=O)c2c1C,3
+neg,val,1630,NEG-C010957,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C,[M-H]-,507569,507571,340.04312,10,60.0,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,4
+neg,val,1631,NEG-C010962,Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C,[M-H]-,47017,47019,262.11971,8,60.0,Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C,7
+neg,val,1632,NEG-C010969,Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1,[M-H]-,10616,10618,217.06187,7,20.0,Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1,4
+neg,val,1633,NEG-C010975,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1,[M-H]-,216198,216200,408.06127,18,60.0,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1,7
+neg,val,1634,NEG-C010977,Cc1cc(-c2cc(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1,[M-H]-,375244,375246,472.16264,33,20.0,Cc1cc(-c2cc(C(=O)NCc3cc(C4(C)NC(=O)NC4=O)ccc3)c3c(C)noc3n2)c(C)o1,4
+neg,val,1635,NEG-C010986,Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O,[M-H]-,109186,109188,350.12923,6,20.0,Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O,7
+neg,val,1636,NEG-C010996,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,[M-H]-,116699,116701,336.05607,5,20.0,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,3
+neg,val,1637,NEG-C011009,Cc1cc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1,[M-H]-,239762,239764,386.04686,8,30.0,Cc1noc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1,7
+neg,val,1638,NEG-C011026,Cc1cc(=O)c(C(=O)O)n[nH]1,[M-H]-,429842,429844,153.03057,3,15.0,Cc1cc(=O)c(C(=O)O)n[nH]1,7
+neg,val,1639,NEG-C011040,Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1,[M-H]-,165142,165144,323.11496,16,30.0,Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1,4
+neg,val,1640,NEG-C011050,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,[M-H]-,143414,143416,331.12342,49,20.0,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,4
+neg,val,1641,NEG-C011054,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,[M-H]-,509156,509158,299.06082,26,60.0,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,4
+neg,val,1642,NEG-C011057,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,[M-H]-,252990,252992,339.13503,82,20.0,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,7
+neg,val,1643,NEG-C011070,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12,[M-H]-,404381,404383,600.31512,3,60.0,Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2,5
+neg,val,1644,NEG-C011076,Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12,[M-H]-,386242,386244,431.19763,32,20.0,Cc1cc(=O)oc2c1cc(CCC(=O)NCCc1c[nH]c3ccccc13)c(OC(C)C)c2,4
+neg,val,1645,NEG-C011092,Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1,[M-H]-,47709,47711,266.08564,96,20.0,Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1,7
+neg,val,1646,NEG-C011093,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,[M-H]-,455002,455004,292.13028,13,60.0,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,4
+neg,val,1647,NEG-C011096,Cc1cc(C(=O)N/N=C/c2coc3c(Cl)cc(Cl)cc3c2=O)cs1,[M-H]-,115757,115759,378.97164,8,20.0,Cc1cc(C(=O)N/N=C/c2coc3c(cc(Cl)cc3Cl)c2=O)cs1,4
+neg,val,1648,NEG-C011099,Cc1cc(C(=O)N2CCC(CCC(=O)O)CC2)ccn1,[M-H]-,105737,105739,275.14012,7,60.0,Cc1nccc(C(=O)N2CCC(CCC(=O)O)CC2)c1,4
+neg,val,1649,NEG-C011101,Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12,[M-H]-,275290,275292,435.10858,71,20.0,Cc1c2c(=O)[nH]c(=O)[nH]c2nc(C(=O)N2CCC(F)(c3cc(C(F)(F)F)ccc3)C2)c1,7
+neg,val,1650,NEG-C011103,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,[M-H]-,46045,46047,307.08704,23,60.0,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,7
+neg,val,1651,NEG-C011110,Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1F,[M-H]-,102432,102434,293.1307,20,30.0,Cc1c(F)ccc(C(=O)N2CCCN(CC(=O)O)CC2)c1,7
+neg,val,1652,NEG-C011117,Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O,[M-H]-,105007,105009,324.09112,13,15.0,Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O,4
+neg,val,1653,NEG-C011123,Cc1cc(C(=O)NC(C)(Cn2cccn2)C(N)=O)ccc1Cl,[M-H]-,95331,95333,319.09673,28,30.0,Cc1c(Cl)ccc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1,7
+neg,val,1654,NEG-C011129,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1,[M-H]-,492896,492898,404.2092,21,20.0,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,4
+neg,val,1655,NEG-C011143,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,[M-H]-,510902,510904,280.11905,28,20.0,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,7
+neg,val,1656,NEG-C011159,Cc1cc(C(=O)NCc2nncn2C(C)C)n(C)n1,[M-H]-,31746,31748,261.14693,16,20.0,Cc1nn(C)c(C(=O)NCc2nncn2C(C)C)c1,4
+neg,val,1657,NEG-C011161,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,[M-H]-,97153,97155,318.07403,22,20.0,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,7
+neg,val,1658,NEG-C011175,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1,[M-H]-,508797,508799,285.05169,12,60.0,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,7
+neg,val,1659,NEG-C011176,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,[M-H]-,528731,528733,318.13603,6,60.0,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,11
+neg,val,1660,NEG-C011178,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1,[M-H]-,532429,532431,388.09145,3,20.0,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,7
+neg,val,1661,NEG-C011185,Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1,[M-H]-,100609,100611,301.13061,11,60.0,Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1,14
+neg,val,1662,NEG-C011186,Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1,[M-H]-,144038,144040,347.11834,24,20.0,Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1,7
+neg,val,1663,NEG-C011188,Cc1cc(C(=O)O)c(C(F)(F)F)o1,[M-H]-,501374,501376,193.0118,24,15.0,Cc1cc(C(=O)O)c(C(F)(F)F)o1,4
+neg,val,1664,NEG-C011195,Cc1cc(C(=O)O)c2ccc(F)cc2n1,[M-H]-,20010,20012,204.04663,10,15.0,Cc1cc(C(=O)O)c2ccc(F)cc2n1,4
+neg,val,1665,NEG-C011206,Cc1cc(C(=O)O)ccc1O,[M-H]-,438548,438550,151.04007,6,20.0,Cc1c(O)ccc(C(=O)O)c1,4
+neg,val,1666,NEG-C011216,Cc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1,[M-H]-,59630,59632,302.07825,24,15.0,Cc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1,6
+neg,val,1667,NEG-C011219,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,[M-H]-,327928,327930,660.8449,15,45.0,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1c(O)c(I)cc(I)c1,15
+neg,val,1668,NEG-C011237,Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1,[M-H]-,11283,11285,254.07466,11,20.0,Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1,7
+neg,val,1669,NEG-C011243,Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1,[M-H]-,8741,8743,348.95757,8,30.0,Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1,7
+neg,val,1670,NEG-C011250,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,[M-H]-,478459,478461,321.10671,19,20.0,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,4
+neg,val,1671,NEG-C011256,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,[M-H]-,478475,478477,321.10671,12,20.0,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,7
+neg,val,1672,NEG-C011257,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1,[M-H]-,38884,38886,303.03798,26,20.0,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1,4
+neg,val,1673,NEG-C011259,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,[M-H]-,244673,244675,419.05056,17,60.0,Cc1cc(C)c(C(=O)CSc2nnc(-c3c(Cl)cc(Cl)cc3)n2N)c(C)c1,4
+neg,val,1674,NEG-C011263,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,[M-H]-,534340,534342,359.11679,3,20.0,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,1
+neg,val,1675,NEG-C011272,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,[M-H]-,520014,520016,318.12817,6,20.0,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,6
+neg,val,1676,NEG-C011273,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,[M-H]-,317862,317864,399.1384,8,60.0,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,7
+neg,val,1677,NEG-C011274,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,[M-H]-,263515,263517,360.1275,8,20.0,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,7
+neg,val,1678,NEG-C011280,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,[M-H]-,523798,523800,345.07369,23,45.0,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,7
+neg,val,1679,NEG-C011286,Cc1cc(C)c(N2CC(C(=O)NCc3ccnc(-n4ccnc4)c3)CC2=O)c(C)c1,[M-H]-,355101,355103,402.19355,7,20.0,Cc1cc(C)c(N2CC(C(=O)NCc3cc(-n4ccnc4)ncc3)CC2=O)c(C)c1,4
+neg,val,1680,NEG-C011295,Cc1cc(C)c(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(C)c1,[M-H]-,219079,219081,339.14626,111,20.0,Cc1cc(C)c(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(C)c1,7
+neg,val,1681,NEG-C011297,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,[M-H]-,479111,479113,304.14554,37,20.0,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,7
+neg,val,1682,NEG-C011300,Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,[M-H]-,164816,164818,343.0758,10,20.0,Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,4
+neg,val,1683,NEG-C011312,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,[M-H]-,343072,343074,399.17479,40,60.0,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,5
+neg,val,1684,NEG-C011315,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,[M-H]-,523789,523791,345.07369,13,20.0,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,7
+neg,val,1685,NEG-C011323,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,[M-H]-,277689,277691,426.10416,17,30.0,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,4
+neg,val,1686,NEG-C011357,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1,[M-H]-,388151,388153,431.24525,11,45.0,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1,5
+neg,val,1687,NEG-C011359,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,[M-H]-,211113,211115,309.10671,14,20.0,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,7
+neg,val,1688,NEG-C011364,Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1,[M-H]-,260029,260031,337.167,13,60.0,Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1,7
+neg,val,1689,NEG-C011367,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,[M-H]-,294928,294930,338.1874,3,60.0,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,5
+neg,val,1690,NEG-C011370,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,[M-H]-,277888,277890,333.12447,13,20.0,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,7
+neg,val,1691,NEG-C011372,Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(F)cc2F)c1,[M-H]-,329063,329065,423.12742,7,20.0,Cc1cc(C)cc(NC(=O)c2c3NC(C(=O)O)=CC(c4c(F)cc(F)cc4)n3nc2)c1,7
+neg,val,1692,NEG-C011384,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,[M-H]-,534014,534016,339.11727,11,60.0,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,4
+neg,val,1693,NEG-C011395,Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1,[M-H]-,103879,103881,300.1466,5,60.0,Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1,4
+neg,val,1694,NEG-C011400,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1,[M-H]-,534359,534361,405.16562,11,30.0,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,7
+neg,val,1695,NEG-C011401,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,[M-H]-,518443,518445,341.119,7,30.0,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,7
+neg,val,1696,NEG-C011402,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,[M-H]-,363258,363260,442.15208,4,15.0,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,7
+neg,val,1697,NEG-C011405,Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)n1,[M-H]-,313906,313908,441.10606,7,60.0,Cc1nn(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)c(C)c1,4
+neg,val,1698,NEG-C011406,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,[M-H]-,26539,26541,321.09801,9,30.0,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,7
+neg,val,1699,NEG-C011422,Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N,[M-H]-,72143,72145,305.10777,27,20.0,Cc1c(C#N)c(=O)n(NC(=S)NC(=O)CC(C)C)c(C)c1,12
+neg,val,1700,NEG-C011428,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1,[M-H]-,87154,87156,346.05348,23,20.0,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1,7
+neg,val,1701,NEG-C011437,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,[M-H]-,307551,307553,496.06896,20,30.0,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,4
+neg,val,1702,NEG-C011451,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,[M-H]-,320492,320494,378.19355,4,60.0,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,7
+neg,val,1703,NEG-C011455,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O,[M-H]-,483066,483068,337.15577,64,20.0,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,4
+neg,val,1704,NEG-C011467,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1,[M-H]-,448509,448511,336.06934,49,60.0,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,7
+neg,val,1705,NEG-C011477,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,[M-H]-,70953,70955,310.07864,3,60.0,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,3
+neg,val,1706,NEG-C011478,Cc1cc(Cl)ccc1C(=O)NC(C)CC(=O)O,[M-H]-,26330,26332,254.05895,5,20.0,Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1,3
+neg,val,1707,NEG-C011484,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1,[M-H]-,120032,120034,378.01432,24,45.0,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1,7
+neg,val,1708,NEG-C011487,Cc1cc(Cl)ccc1OCC(=O)Nc1nonc1-c1ccccc1,[M-H]-,158822,158824,342.06509,23,20.0,Cc1cc(Cl)ccc1OCC(=O)Nc1nonc1-c1ccccc1,7
+neg,val,1709,NEG-C011490,Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(F)cc1F,[M-H]-,163238,163240,338.07649,9,15.0,Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(F)cc1F,4
+neg,val,1710,NEG-C011493,Cc1cc(Cl)ccc1S(=O)(=O)N1CCc2onc(C(=O)O)c2C1,[M-H]-,58969,58971,355.01609,88,20.0,Cc1c(S(=O)(=O)N2CCc3c(C2)c(C(=O)O)no3)ccc(Cl)c1,4
+neg,val,1711,NEG-C011499,Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1,[M-H]-,59394,59396,259.08883,22,60.0,Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1,4
+neg,val,1712,NEG-C011502,Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F,[M-H]-,45033,45035,317.07769,9,30.0,Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F,4
+neg,val,1713,NEG-C011504,Cc1cc(F)c2ncc(C(=O)O)cc2c1,[M-H]-,20032,20034,204.04663,19,20.0,Cc1cc2cc(C(=O)O)cnc2c(F)c1,3
+neg,val,1714,NEG-C011534,Cc1cc(F)ccc1[C@@H](C)NC(=O)Nc1ccc(C(=O)N(C)C)cn1,[M-H]-,220610,220612,343.15758,7,15.0,Cc1c([C@@H](C)NC(=O)Nc2ncc(C(=O)N(C)C)cc2)ccc(F)c1,4
+neg,val,1715,NEG-C011538,Cc1cc(N(C)C)ccc1-c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1,[M-H]-,399132,399134,464.25682,15,20.0,Cc1c(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)ccc(N(C)C)c1,4
+neg,val,1716,NEG-C011545,Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1,[M-H]-,111371,111373,301.17823,5,20.0,Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1,4
+neg,val,1717,NEG-C011554,Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1,[M-H]-,417690,417692,681.28065,3,45.0,Cc1c(OC[C@@H]2CO[C@@](Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1,2
+neg,val,1718,NEG-C011556,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,[M-H]-,494932,494934,478.16514,31,20.0,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,4
+neg,val,1719,NEG-C011563,Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1,[M-H]-,162044,162046,341.10554,36,20.0,Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1,4
+neg,val,1720,NEG-C011570,Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1,[M-H]-,171037,171039,330.12594,13,20.0,Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1,4
+neg,val,1721,NEG-C011580,Cc1cc(NC(=O)CN2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)ccc1F,[M-H]-,353285,353287,392.17798,10,20.0,Cc1c(F)ccc(NC(=O)CN2CCc3c(C2)c(=O)c2c([nH]3)c(C)c(C)cc2)c1,7
+neg,val,1722,NEG-C011581,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1,[M-H]-,543464,543466,385.20453,18,20.0,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,5
+neg,val,1723,NEG-C011582,Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1,[M-H]-,40198,40200,291.08989,9,20.0,Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1,7
+neg,val,1724,NEG-C011602,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1,[M-H]-,452452,452454,319.13873,11,30.0,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,7
+neg,val,1725,NEG-C011606,Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1,[M-H]-,143833,143835,347.11834,24,20.0,Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1,4
+neg,val,1726,NEG-C011607,Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12,[M-H]-,264917,264919,339.18265,36,20.0,Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12,4
+neg,val,1727,NEG-C011614,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,[M-H]-,518231,518233,309.14693,13,15.0,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,4
+neg,val,1728,NEG-C011630,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1,[M-H]-,72428,72430,321.10269,13,20.0,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1,7
+neg,val,1729,NEG-C011631,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1,[M-H]-,138539,138541,300.13537,15,45.0,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1,3
+neg,val,1730,NEG-C011638,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,[M-H]-,537971,537973,375.13259,9,20.0,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,4
+neg,val,1731,NEG-C011643,Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC(C(=O)Nc1cn[nH]c1)c1ccccc1,[M-H]-,330755,330757,448.1085,10,20.0,Cc1c(C(=O)NC(C(=O)Nc2c[nH]nc2)c2ccccc2)sc(NC(=O)c2ccco2)c1,7
+neg,val,1732,NEG-C011648,Cc1cc(NC(=O)c2cncc(-c3cnn(C)c3)c2)ccn1,[M-H]-,124604,124606,292.12038,14,20.0,Cc1nccc(NC(=O)c2cncc(-c3cn(C)nc3)c2)c1,7
+neg,val,1733,NEG-C011652,Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1,[M-H]-,94147,94149,315.09212,14,45.0,Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1,8
+neg,val,1734,NEG-C011656,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,[M-H]-,510617,510619,301.12409,10,20.0,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,4
+neg,val,1735,NEG-C011659,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,[M-H]-,525072,525074,323.16258,22,60.0,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,4
+neg,val,1736,NEG-C011661,Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1,[M-H]-,57722,57724,306.0972,110,20.0,Cc1nc2ncnn2c(NCc2ccc(C(F)(F)F)cc2)c1,7
+neg,val,1737,NEG-C011669,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1,[M-H]-,64330,64332,320.07105,9,60.0,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1,7
+neg,val,1738,NEG-C011671,Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1,[M-H]-,466208,466210,356.07105,116,20.0,Cc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2)c1,4
+neg,val,1739,NEG-C011672,Cc1cc(NS(=O)(=O)c2cnn(C)c2)n(-c2ccccc2)n1,[M-H]-,64454,64456,316.08737,6,60.0,Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2cn(C)nc2)c1,4
+neg,val,1740,NEG-C011673,Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N,[M-H]-,211293,211295,305.14078,31,20.0,Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N,7
+neg,val,1741,NEG-C011688,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,[M-H]-,497554,497556,556.21546,25,60.0,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,7
+neg,val,1742,NEG-C011703,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,[M-H]-,545050,545052,410.12453,150,20.0,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,7
+neg,val,1743,NEG-C011706,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,[M-H]-,81644,81646,269.04555,6,20.0,Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1,11
+neg,val,1744,NEG-C011714,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,[M-H]-,550927,550929,430.166,27,60.0,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,4
+neg,val,1745,NEG-C011716,Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO,[M-H]-,29977,29979,271.08233,130,20.0,Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO,4
+neg,val,1746,NEG-C011728,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,[M-H]-,91276,91278,328.08737,6,60.0,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,4
+neg,val,1747,NEG-C011733,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,[M-H]-,517146,517148,347.09164,19,20.0,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,4
+neg,val,1748,NEG-C011740,Cc1cc(OCC(=O)O)ccc1NC(=O)C1CCCOC1,[M-H]-,104940,104942,292.11905,150,20.0,Cc1c(NC(=O)C2CCCOC2)ccc(OCC(=O)O)c1,4
+neg,val,1749,NEG-C011743,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,[M-H]-,402965,402967,523.1796,5,60.0,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1,7
+neg,val,1750,NEG-C011745,Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O,[M-H]-,241144,241146,388.04158,6,60.0,Cc1c(OCC(=O)O)ccc(OCc2nc(-c3ccccc3Cl)cs2)c1,7
+neg,val,1751,NEG-C011747,Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,[M-H]-,328456,328458,456.03458,4,20.0,Cc1c(NC(=O)Nc2cc(Cl)c(Cl)cc2)ccc(OCc2nc3ccccc3s2)c1,4
+neg,val,1752,NEG-C011769,Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F,[M-H]-,102464,102466,325.10277,28,60.0,Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F,7
+neg,val,1753,NEG-C011788,Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C,[M-H]-,75450,75452,311.1071,17,20.0,Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C,4
+neg,val,1754,NEG-C011789,Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cccc(-n3ccnn3)c2)c1C,[M-H]-,169173,169175,370.09793,65,45.0,Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cc(-n3ccnn3)ccc2)c1C,4
+neg,val,1755,NEG-C011799,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1,[M-H]-,240379,240381,412.06088,16,20.0,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1,4
+neg,val,1756,NEG-C011801,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1,[M-H]-,472846,472848,321.1357,23,20.0,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,5
+neg,val,1757,NEG-C011802,Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1,[M-H]-,93262,93264,255.1139,19,45.0,Cc1cc2c(cc1NC(=O)C1CC1)c(C)cc(=O)[nH]2,4
+neg,val,1758,NEG-C011812,Cc1cc2c(NC(C)c3cccc(S(=O)(=O)N(C)C)c3)nccn2n1,[M-H]-,184802,184804,358.13432,6,20.0,Cc1nn2ccnc(NC(C)c3cc(S(=O)(=O)N(C)C)ccc3)c2c1,7
+neg,val,1759,NEG-C011827,Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C,[M-H]-,73844,73846,324.10235,32,20.0,Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C,4
+neg,val,1760,NEG-C011834,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,[M-H]-,4145,4147,274.02132,26,45.0,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,7
+neg,val,1761,NEG-C011843,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,[M-H]-,369070,369072,479.18708,14,20.0,Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1,10
+neg,val,1762,NEG-C011853,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,[M-H]-,400926,400928,464.29187,4,20.0,Cc1cc2c(cc1C)n(CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c(NCCCO)n2,6
+neg,val,1763,NEG-C011857,Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C,[M-H]-,164501,164503,311.08597,26,20.0,Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C,7
+neg,val,1764,NEG-C011869,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,[M-H]-,453477,453479,337.05763,9,60.0,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,7
+neg,val,1765,NEG-C011874,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1,[M-H]-,472637,472639,392.13398,8,30.0,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,7
+neg,val,1766,NEG-C011881,Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl,[M-H]-,54747,54749,306.97721,9,20.0,Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl,4
+neg,val,1767,NEG-C011886,Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1,[M-H]-,375066,375068,412.16667,26,45.0,Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3cc(C)c(C)cc3)nc(C)c2=O)cc1,7
+neg,val,1768,NEG-C011890,Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1,[M-H]-,247054,247056,333.1357,4,20.0,Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1,3
+neg,val,1769,NEG-C011893,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1,[M-H]-,518241,518243,309.14693,17,20.0,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,7
+neg,val,1770,NEG-C011901,Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1,[M-H]-,361996,361998,380.14045,30,20.0,Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1,4
+neg,val,1771,NEG-C011903,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,[M-H]-,485689,485691,342.1248,7,20.0,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,7
+neg,val,1772,NEG-C011914,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1,[M-H]-,546917,546919,363.1402,16,20.0,Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1,4
+neg,val,1773,NEG-C011915,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,[M-H]-,474027,474029,344.0962,10,30.0,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,7
+neg,val,1774,NEG-C011916,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,[M-H]-,203944,203946,323.08597,4,60.0,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,3
+neg,val,1775,NEG-C011917,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1,[M-H]-,548747,548749,413.16192,20,60.0,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,7
+neg,val,1776,NEG-C011921,Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1,[M-H]-,103543,103545,320.08968,11,60.0,Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1,7
+neg,val,1777,NEG-C011929,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1,[M-H]-,533447,533449,336.13537,12,20.0,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,9
+neg,val,1778,NEG-C011934,Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,[M-H]-,385515,385517,421.21462,3,20.0,Cc1ccc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1,4
+neg,val,1779,NEG-C011943,Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1,[M-H]-,205143,205145,427.06525,80,60.0,Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1,7
+neg,val,1780,NEG-C011952,Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C,[M-H]-,158755,158757,326.07018,12,20.0,Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C,7
+neg,val,1781,NEG-C011957,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,[M-H]-,374515,374517,441.15683,11,30.0,Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1,17
+neg,val,1782,NEG-C011959,Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1,[M-H]-,86091,86093,282.08841,30,30.0,Cc1ccc(-n2c(-c3c(O)cc(O)cc3)n[nH]c2=O)cc1,4
+neg,val,1783,NEG-C011974,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,[M-H]-,276299,276301,448.06066,3,20.0,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,5
+neg,val,1784,NEG-C011980,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,[M-H]-,156530,156532,336.06576,19,20.0,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,7
+neg,val,1785,NEG-C011981,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,[M-H]-,284030,284032,444.11119,3,30.0,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,7
+neg,val,1786,NEG-C011990,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,[M-H]-,479109,479111,304.14554,12,60.0,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,4
+neg,val,1787,NEG-C011992,Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1,[M-H]-,172086,172088,309.1357,26,20.0,Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1,4
+neg,val,1788,NEG-C012002,Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1,[M-H]-,220860,220862,342.12817,7,30.0,Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1,7
+neg,val,1789,NEG-C012003,Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1,[M-H]-,254252,254254,399.11325,14,20.0,Cc1cc(C)c(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)cc1,7
+neg,val,1790,NEG-C012005,Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1C,[M-H]-,147098,147100,274.14487,11,30.0,Cc1c(C)cc(C(=O)N(CCC(=O)O)CC2CC2)cc1,4
+neg,val,1791,NEG-C012009,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)c(F)c1,[M-H]-,66189,66191,264.10415,9,30.0,Cc1cc(F)c(C(=O)N2CCC(C)(C(=O)O)C2)cc1,7
+neg,val,1792,NEG-C012013,Cc1ccc(C(=O)N2CCC(NC(=O)Cc3ccc4c(c3)NC(=O)C4)CC2)cc1,[M-H]-,354765,354767,390.18232,4,45.0,Cc1ccc(C(=O)N2CCC(NC(=O)Cc3cc4c(cc3)CC(=O)N4)CC2)cc1,7
+neg,val,1793,NEG-C012017,Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1,[M-H]-,255768,255770,322.1561,6,20.0,Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1,7
+neg,val,1794,NEG-C012023,Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1,[M-H]-,95914,95916,335.09835,15,60.0,Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1,4
+neg,val,1795,NEG-C012027,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,[M-H]-,476313,476315,327.18265,5,20.0,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,7
+neg,val,1796,NEG-C012029,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,[M-H]-,169446,169448,282.11357,23,30.0,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,4
+neg,val,1797,NEG-C012030,Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,[M-H]-,104747,104749,276.12413,12,20.0,Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,7
+neg,val,1798,NEG-C012038,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl,[M-H]-,449741,449743,270.05386,25,20.0,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,7
+neg,val,1799,NEG-C012041,Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1,[M-H]-,294854,294856,338.1874,21,20.0,Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1,4
+neg,val,1800,NEG-C012044,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,[M-H]-,179879,179881,299.14012,4,30.0,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,3
+neg,val,1801,NEG-C012045,Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C,[M-H]-,181059,181061,311.15135,10,30.0,Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C,7
+neg,val,1802,NEG-C012049,Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1,[M-H]-,213953,213955,340.13028,4,20.0,Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1,7
+neg,val,1803,NEG-C012074,Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1,[M-H]-,380918,380920,464.23033,5,20.0,Cc1ccc(C(=O)Nc2cc(C(=O)O)c(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2)cc1,4
+neg,val,1804,NEG-C012100,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,[M-H]-,262169,262171,340.16667,44,20.0,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,7
+neg,val,1805,NEG-C012113,Cc1ccc(C(CNc2oc(C(C)(C)C)nc2C#N)N2CCOCC2)cc1,[M-H]-,324174,324176,367.21395,6,60.0,Cc1ccc(C(CNc2c(C#N)nc(C(C)(C)C)o2)N2CCOCC2)cc1,4
+neg,val,1806,NEG-C012133,Cc1ccc(C)c(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c1,[M-H]-,203282,203284,372.0579,8,20.0,Cc1cc(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c(C)cc1,4
+neg,val,1807,NEG-C012136,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,[M-H]-,531241,531243,300.16052,30,60.0,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,7
+neg,val,1808,NEG-C012138,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,[M-H]-,471482,471484,337.15914,9,20.0,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,7
+neg,val,1809,NEG-C012139,Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1,[M-H]-,96348,96350,302.09687,10,30.0,Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1,7
+neg,val,1810,NEG-C012142,Cc1ccc(C)c(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c1,[M-H]-,278554,278556,373.14185,38,30.0,Cc1cc(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c(C)cc1,7
+neg,val,1811,NEG-C012144,Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)c1,[M-H]-,332283,332285,412.12336,71,20.0,Cc1cc(NC(=O)N2CCc3c(C2)c(=O)c2c(c(F)c(Cl)cc2)n3C)c(C)cc1,4
+neg,val,1812,NEG-C012156,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CCC(=O)O)c1,[M-H]-,109559,109561,310.11185,39,20.0,Cc1cc(S(=O)(=O)N2CCCC2CCC(=O)O)c(C)cc1,4
+neg,val,1813,NEG-C012161,Cc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1,[M-H]-,180380,180382,347.1071,15,30.0,Cc1cc(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c(C)cc1,7
+neg,val,1814,NEG-C012168,Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1,[M-H]-,190374,190376,348.13874,32,60.0,Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1,5
+neg,val,1815,NEG-C012169,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,[M-H]-,219427,219429,339.12851,11,20.0,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,4
+neg,val,1816,NEG-C012170,Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O,[M-H]-,47108,47110,326.06386,32,20.0,Cc1ccc(C)n1-c1c(C(=O)NCCS(N)(=O)=O)ccs1,4
+neg,val,1817,NEG-C012179,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1,[M-H]-,205618,205620,376.06921,45,20.0,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2cc(Cl)c(F)cc2)cc1,7
+neg,val,1818,NEG-C012182,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,[M-H]-,330361,330363,497.048,32,60.0,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,7
+neg,val,1819,NEG-C012184,Cc1ccc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cn1,[M-H]-,289396,289398,336.17175,10,30.0,Cc1ncc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,3
+neg,val,1820,NEG-C012188,Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1,[M-H]-,267655,267657,354.19355,14,20.0,Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1,7
+neg,val,1821,NEG-C012193,Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1,[M-H]-,164933,164935,327.06313,12,20.0,Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1,3
+neg,val,1822,NEG-C012199,Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C,[M-H]-,379470,379472,418.21362,6,60.0,Cc1c(C)cc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1,7
+neg,val,1823,NEG-C012203,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,[M-H]-,223114,223116,378.08392,18,30.0,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,7
+neg,val,1824,NEG-C012204,Cc1ccc(CCc2nc(-c3cc4c([nH]c3=O)CCOC4)no2)s1,[M-H]-,167881,167883,342.09179,3,20.0,Cc1ccc(CCc2nc(-c3cc4c(CCOC4)[nH]c3=O)no2)s1,4
+neg,val,1825,NEG-C012208,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,[M-H]-,540515,540517,327.2078,6,20.0,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,4
+neg,val,1826,NEG-C012209,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,[M-H]-,44214,44216,232.09792,32,20.0,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,7
+neg,val,1827,NEG-C012219,Cc1ccc(CNC(=O)CN2CCCCC(O)C2=O)cc1F,[M-H]-,145123,145125,307.14634,5,20.0,Cc1c(F)cc(CNC(=O)CN2CCCCC(O)C2=O)cc1,3
+neg,val,1828,NEG-C012239,Cc1ccc(Cc2ccccn2)cc1NC(=O)C1(C(=O)O)CC1,[M-H]-,210119,210121,309.12447,20,60.0,Cc1c(NC(=O)C2(C(=O)O)CC2)cc(Cc2ccccn2)cc1,7
+neg,val,1829,NEG-C012252,Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,[M-H]-,371239,371241,476.17802,15,20.0,Cc1c(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)cc(Cl)cc1,4
+neg,val,1830,NEG-C012255,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Cl)c1,[M-H]-,118398,118400,336.01997,3,20.0,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Cl)c1,1
+neg,val,1831,NEG-C012262,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1,[M-H]-,83143,83145,310.04519,14,60.0,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1,7
+neg,val,1832,NEG-C012264,Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1,[M-H]-,166225,166227,331.08549,12,20.0,Cc1c(NC(=O)c2cc(OC3CCOC3)ncc2)cc(Cl)cc1,7
+neg,val,1833,NEG-C012266,Cc1ccc(Cl)cc1NS(=O)(=O)CCOc1ccc(F)cc1,[M-H]-,89214,89216,342.03724,13,60.0,Cc1ccc(Cl)cc1NS(=O)(=O)CCOc1ccc(F)cc1,7
+neg,val,1834,NEG-C012272,Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccsc2)C1,[M-H]-,136788,136790,369.05037,4,60.0,Cc1c(S(=O)(=O)NC2CCN(Cc3cscc3)C2)cc(Cl)cc1,7
+neg,val,1835,NEG-C012275,Cc1ccc(F)c(C(=O)NC2(C(=O)O)CC2)c1,[M-H]-,23818,23820,236.07285,31,20.0,Cc1cc(C(=O)NC2(C(=O)O)CC2)c(F)cc1,3
+neg,val,1836,NEG-C012277,Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1,[M-H]-,90105,90107,301.11063,19,20.0,Cc1cc(N2C(=O)NC(C)(Cn3cccn3)C2=O)c(F)cc1,4
+neg,val,1837,NEG-C012289,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,[M-H]-,545964,545966,441.1602,16,60.0,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,5
+neg,val,1838,NEG-C012298,Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1,[M-H]-,286924,286926,321.16085,24,20.0,Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1,2
+neg,val,1839,NEG-C012304,Cc1ccc(N2CC(C(=O)O)CC2=O)c(F)c1,[M-H]-,23775,23777,236.07285,35,20.0,Cc1cc(F)c(N2CC(C(=O)O)CC2=O)cc1,7
+neg,val,1840,NEG-C012309,Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1,[M-H]-,245204,245206,392.12275,7,15.0,Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1,7
+neg,val,1841,NEG-C012314,Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1,[M-H]-,130135,130137,332.13284,6,30.0,Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1,4
+neg,val,1842,NEG-C012327,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C,[M-H]-,523918,523920,397.06975,5,45.0,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,7
+neg,val,1843,NEG-C012336,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,[M-H]-,361749,361751,451.1111,11,30.0,Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1,15
+neg,val,1844,NEG-C012337,Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl,[M-H]-,223551,223553,318.12663,22,60.0,Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl,5
+neg,val,1845,NEG-C012339,Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1,[M-H]-,315641,315643,380.14382,10,60.0,Cc1cc(C)c(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)cc1,7
+neg,val,1846,NEG-C012351,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,[M-H]-,523976,523978,328.11252,6,20.0,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,7
+neg,val,1847,NEG-C012353,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,[M-H]-,176053,176055,344.10744,14,20.0,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,7
+neg,val,1848,NEG-C012354,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,[M-H]-,487997,487999,337.19215,27,20.0,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,7
+neg,val,1849,NEG-C012358,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,[M-H]-,125988,125990,304.05684,9,15.0,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,4
+neg,val,1850,NEG-C012377,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,[M-H]-,178519,178521,364.0892,49,20.0,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,7
+neg,val,1851,NEG-C012388,Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C,[M-H]-,250225,250227,348.1466,7,20.0,Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C,4
+neg,val,1852,NEG-C012396,Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,[M-H]-,166534,166536,337.11694,56,20.0,Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,7
+neg,val,1853,NEG-C012413,Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1,[M-H]-,10246,10248,262.05011,8,15.0,Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1,7
+neg,val,1854,NEG-C012414,Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C,[M-H]-,187906,187908,313.167,16,20.0,Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C,4
+neg,val,1855,NEG-C012425,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,[M-H]-,398877,398879,497.21291,56,20.0,Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,18
+neg,val,1856,NEG-C012426,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,[M-H]-,497785,497787,492.25173,20,20.0,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,9
+neg,val,1857,NEG-C012431,Cc1ccc(NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1-c1ncco1,[M-H]-,242094,242096,347.11496,22,45.0,Cc1c(-c2ncco2)cc(NC(=O)c2cc3c(cc2)[nH]c(=O)n3C)cc1,7
+neg,val,1858,NEG-C012438,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,[M-H]-,306334,306336,397.09606,18,20.0,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,7
+neg,val,1859,NEG-C012441,Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,[M-H]-,376539,376541,501.17551,10,45.0,Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1,4
+neg,val,1860,NEG-C012442,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,[M-H]-,353781,353783,435.14964,46,20.0,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,4
+neg,val,1861,NEG-C012452,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,[M-H]-,65448,65450,336.06913,16,20.0,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,4
+neg,val,1862,NEG-C012455,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,[M-H]-,149247,149249,333.13907,24,20.0,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,4
+neg,val,1863,NEG-C012480,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc1S(N)(=O)=O,[M-H]-,285569,285571,422.14047,10,60.0,Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4n[nH]c(C)c4cc3)n2)cc1,3
+neg,val,1864,NEG-C012482,Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1,[M-H]-,159666,159668,325.06524,11,20.0,Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1,4
+neg,val,1865,NEG-C012483,Cc1ccc(O)c(C(=O)N2CCC(C(=O)O)CC2)c1,[M-H]-,70321,70323,262.10848,19,20.0,Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(O)cc1,7
+neg,val,1866,NEG-C012501,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,[M-H]-,308769,308771,363.13503,10,30.0,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,4
+neg,val,1867,NEG-C012502,Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1,[M-H]-,99514,99516,289.11938,14,15.0,Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1,4
+neg,val,1868,NEG-C012505,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,[M-H]-,524475,524477,315.11727,7,20.0,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,4
+neg,val,1869,NEG-C012507,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,[M-H]-,334024,334026,345.16085,3,20.0,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,0
+neg,val,1870,NEG-C012512,Cc1ccc(Oc2ccc(Nc3cc(C(C)C)ncn3)cc2)nn1,[M-H]-,214478,214480,320.15168,5,60.0,Cc1nnc(Oc2ccc(Nc3ncnc(C(C)C)c3)cc2)cc1,3
+neg,val,1871,NEG-C012513,Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O,[M-H]-,390570,390572,453.10114,3,30.0,Cc1c(C(=O)O)cc(Oc2nc3c(cc(Cl)c(-c4ccc(-c5ccccc5)cc4)c3)[nH]2)cc1,2
+neg,val,1872,NEG-C012520,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1,[M-H]-,533369,533371,401.10891,7,20.0,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,7
+neg,val,1873,NEG-C012521,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,[M-H]-,363752,363754,433.12275,15,20.0,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,7
+neg,val,1874,NEG-C012532,Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)c(C)c1,[M-H]-,29687,29689,279.09212,20,30.0,Cc1cc(C)c(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1,4
+neg,val,1875,NEG-C012535,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,[M-H]-,486009,486011,397.10277,3,60.0,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,2
+neg,val,1876,NEG-C012536,Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1,[M-H]-,351370,351372,481.10097,4,20.0,Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1,4
+neg,val,1877,NEG-C012541,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,[M-H]-,48082,48084,282.08055,9,60.0,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,7
+neg,val,1878,NEG-C012542,Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F,[M-H]-,50030,50032,349.06975,48,20.0,Cc1c(F)cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1,7
+neg,val,1879,NEG-C012544,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,[M-H]-,132800,132802,318.08055,26,20.0,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,7
+neg,val,1880,NEG-C012552,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,[M-H]-,364512,364514,437.13407,10,60.0,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,7
+neg,val,1881,NEG-C012555,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC1,[M-H]-,106013,106015,323.1071,9,60.0,Cc1c(C(=O)NC2CC2)cc(S(=O)(=O)N2CCOCC2)cc1,4
+neg,val,1882,NEG-C012566,Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1,[M-H]-,121565,121567,341.07139,33,45.0,Cc1ccc(S(=O)(=O)NC(=O)c2nn(-c3ccccc3)nc2)cc1,7
+neg,val,1883,NEG-C012568,Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1,[M-H]-,272687,272689,396.19625,21,20.0,Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1,7
+neg,val,1884,NEG-C012570,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,[M-H]-,309127,309129,439.09041,7,30.0,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,0
+neg,val,1885,NEG-C012580,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,[M-H]-,549297,549299,423.17479,6,20.0,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,4
+neg,val,1886,NEG-C012601,Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1C(=O)O,[M-H]-,103423,103425,336.10235,12,60.0,Cc1c(C(=O)O)cc(S(=O)(=O)Nc2n[nH]c(C(C)(C)C)c2)cc1,7
+neg,val,1887,NEG-C012607,Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1,[M-H]-,99435,99437,337.06861,10,20.0,Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1,5
+neg,val,1888,NEG-C012609,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)nc2)cn1,[M-H]-,143337,143339,331.12342,23,20.0,Cc1ncc(S(=O)(=O)Nc2cnc(N3CCCCC3)cc2)cc1,3
+neg,val,1889,NEG-C012613,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cn[nH]c3=O)c2C)cc1,[M-H]-,128373,128375,343.08704,9,20.0,Cc1ccc(S(=O)(=O)Nc2c(C)c(-n3cn[nH]c3=O)ccc2)cc1,4
+neg,val,1890,NEG-C012616,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C,[M-H]-,164521,164523,311.08597,10,20.0,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C,5
+neg,val,1891,NEG-C012622,Cc1ccc(S(=O)(=O)Nn2nnc3ccccc3c2=O)cc1,[M-H]-,58232,58234,315.05574,10,20.0,Cc1ccc(S(=O)(=O)Nn2nnc3ccccc3c2=O)cc1,4
+neg,val,1892,NEG-C012628,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1,[M-H]-,329162,329164,422.09802,114,20.0,Cc1c(C(=O)Nc2ccc(-c3nc4c(cccc4F)[nH]3)cc2)cc(S(C)(=O)=O)cc1,7
+neg,val,1893,NEG-C012630,Cc1ccc(S(N)(=O)=O)c(C(=O)NCC2CC2)c1,[M-H]-,29392,29394,267.08089,3,20.0,Cc1cc(C(=O)NCC2CC2)c(S(N)(=O)=O)cc1,6
+neg,val,1894,NEG-C012639,Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1,[M-H]-,277082,277084,438.05711,49,20.0,Cc1cc2c(cc1)[nH]c(-c1nc(CCN(C)C(=O)c3cc(Br)cnc3)no1)c2,4
+neg,val,1895,NEG-C012642,Cc1ccc2[nH]c(C(=O)O)c(C)c2c1,[M-H]-,447830,447832,188.0717,9,20.0,Cc1cc2c(cc1)[nH]c(C(=O)O)c2C,4
+neg,val,1896,NEG-C012652,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,[M-H]-,370267,370269,405.2296,14,20.0,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,7
+neg,val,1897,NEG-C012655,Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1,[M-H]-,253369,253371,323.12236,8,30.0,Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1,5
+neg,val,1898,NEG-C012657,Cc1ccc2c(=O)c(C(=O)N3CCC(N4CCCC4)C3)c[nH]c2n1,[M-H]-,225077,225079,325.167,19,60.0,Cc1nc2c(cc1)c(=O)c(C(=O)N1CCC(N3CCCC3)C1)c[nH]2,3
+neg,val,1899,NEG-C012665,Cc1ccc2c(CC(=O)N3CCCC(C(=O)O)C3)coc2c1C,[M-H]-,222828,222830,314.13978,18,20.0,Cc1c(C)c2c(cc1)c(CC(=O)N1CCCC(C(=O)O)C1)co2,4
+neg,val,1900,NEG-C012676,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1)C2=O,[M-H]-,245750,245752,418.08784,4,20.0,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cc(NS(C)(=O)=O)c(F)cc1)C2=O,7
+neg,val,1901,NEG-C012682,Cc1ccc2c(c1)CC(C(=O)O)S2(=O)=O,[M-H]-,1023,1025,225.0227,5,60.0,Cc1cc2c(cc1)S(=O)(=O)C(C(=O)O)C2,4
+neg,val,1902,NEG-C012683,Cc1ccc2c(c1)CCC(C(=O)Nc1ccc(C(N)=O)cc1)O2,[M-H]-,210112,210114,309.12447,21,20.0,Cc1cc2c(cc1)OC(C(=O)Nc1ccc(C(N)=O)cc1)CC2,4
+neg,val,1903,NEG-C012687,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2,[M-H]-,150512,150514,320.14382,3,15.0,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2,6
+neg,val,1904,NEG-C012689,Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O,[M-H]-,85239,85241,351.00342,97,20.0,Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O,7
+neg,val,1905,NEG-C012695,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,[M-H]-,532379,532381,302.08227,11,20.0,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,4
+neg,val,1906,NEG-C012706,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,[M-H]-,528003,528005,303.12514,48,20.0,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,12
+neg,val,1907,NEG-C012707,Cc1ccc2nc(C)cc(C(=O)NC3CCC(=O)NC3=O)c2c1,[M-H]-,167571,167573,310.11971,27,60.0,Cc1cc2c(C(=O)NC3CCC(=O)NC3=O)cc(C)nc2cc1,7
+neg,val,1908,NEG-C012714,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,[M-H]-,295659,295661,446.13261,12,60.0,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,5
+neg,val,1909,NEG-C012725,Cc1ccc2ncn(CC(=O)O)c2c1,[M-H]-,274,276,189.06695,54,20.0,Cc1cc2c(cc1)ncn2CC(=O)O,7
+neg,val,1910,NEG-C012739,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,[M-H]-,537199,537201,315.1139,11,60.0,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,7
+neg,val,1911,NEG-C012741,Cc1ccc2scc(CC(=O)O)c2c1,[M-H]-,10947,10949,205.03288,5,20.0,Cc1cc2c(cc1)scc2CC(=O)O,4
+neg,val,1912,NEG-C012753,Cc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1,[M-H]-,24049,24051,215.0826,4,30.0,Cc1cc(-c2nc(C(=O)O)c(C)[nH]2)ccc1,7
+neg,val,1913,NEG-C012768,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1,[M-H]-,352895,352897,412.18913,49,20.0,Cc1cc(/C=N/Nc2nc3cc(-c4ccncc4)nn3c(N3CCOCC3)c2)ccc1,4
+neg,val,1914,NEG-C012782,Cc1cccc(C(=O)NC2CCC(C(=O)O)C2)c1,[M-H]-,70009,70011,246.11357,4,60.0,Cc1cc(C(=O)NC2CCC(C(=O)O)C2)ccc1,7
+neg,val,1915,NEG-C012790,Cc1cccc(C(=O)NNC(=O)c2cccc(Br)c2)c1,[M-H]-,84927,84929,331.00876,15,20.0,Cc1cccc(C(=O)NNC(=O)c2cccc(Br)c2)c1,4
+neg,val,1916,NEG-C012792,Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1,[M-H]-,330406,330408,340.14554,5,20.0,Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1,5
+neg,val,1917,NEG-C012794,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1,[M-H]-,384720,384722,438.19355,14,45.0,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1,7
+neg,val,1918,NEG-C012825,Cc1cccc(C)c1NC(=O)Cn1cnc2onc(C)c2c1=O,[M-H]-,128264,128266,311.11496,25,30.0,Cc1cccc(C)c1NC(=O)Cn1cnc2onc(C)c2c1=O,7
+neg,val,1919,NEG-C012833,Cc1cccc(C)c1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,[M-H]-,217659,217661,343.11219,35,20.0,Cc1cccc(C)c1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,7
+neg,val,1920,NEG-C012839,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1,[M-H]-,459497,459499,307.11219,10,20.0,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,7
+neg,val,1921,NEG-C012840,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1,[M-H]-,480702,480704,346.14824,3,20.0,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,0
+neg,val,1922,NEG-C012847,Cc1cccc(CC(=O)NCCCc2cnc3ncnn3c2)c1,[M-H]-,176842,176844,308.15168,5,20.0,Cc1cc(CC(=O)NCCCc2cn3ncnc3nc2)ccc1,9
+neg,val,1923,NEG-C012849,Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,[M-H]-,317495,317497,335.1765,9,20.0,Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,3
+neg,val,1924,NEG-C012853,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,[M-H]-,495328,495330,432.22274,5,20.0,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,7
+neg,val,1925,NEG-C012860,Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1,[M-H]-,210468,210470,341.09654,9,60.0,Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1,7
+neg,val,1926,NEG-C012863,Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1,[M-H]-,94169,94171,315.09212,25,20.0,Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1,7
+neg,val,1927,NEG-C012869,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C,[M-H]-,323061,323063,400.17004,5,30.0,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C,7
+neg,val,1928,NEG-C012890,Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)c1Cl,[M-H]-,57062,57064,364.02368,12,60.0,Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)c1Cl,7
+neg,val,1929,NEG-C012893,Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1,[M-H]-,71625,71627,261.12447,30,20.0,Cc1cc(NC(=O)N2CCCC(C(=O)O)C2)ccc1,7
+neg,val,1930,NEG-C012897,Cc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)c1C,[M-H]-,332664,332666,375.16266,17,60.0,Cc1c(C)c(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)ccc1,4
+neg,val,1931,NEG-C012898,Cc1cccc(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)c1F,[M-H]-,40097,40099,330.09835,8,15.0,Cc1c(F)c(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)ccc1,7
+neg,val,1932,NEG-C012905,Cc1cccc(NC(=O)OC(C)(C)C)c1C(=O)O,[M-H]-,47895,47897,250.10848,19,20.0,Cc1cccc(NC(=O)OC(C)(C)C)c1C(=O)O,4
+neg,val,1933,NEG-C012917,Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1,[M-H]-,336029,336031,392.14382,20,20.0,Cc1cc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)ccc1,7
+neg,val,1934,NEG-C012920,Cc1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)n1,[M-H]-,118290,118292,374.98084,22,20.0,Cc1nc(NS(=O)(=O)c2ccc(Br)c3ccccc23)ccc1,4
+neg,val,1935,NEG-C012921,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,[M-H]-,91670,91672,304.0649,3,20.0,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,4
+neg,val,1936,NEG-C012934,Cc1cccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,[M-H]-,375448,375450,383.1765,18,60.0,Cc1cc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)ccc1,4
+neg,val,1937,NEG-C012939,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1,[M-H]-,210924,210926,325.11938,3,60.0,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1,4
+neg,val,1938,NEG-C012955,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,[M-H]-,497835,497837,548.20701,3,20.0,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,1
+neg,val,1939,NEG-C012961,Cc1cccc2c(=O)n(CC(=O)O)cnc12,[M-H]-,10637,10639,217.06187,22,15.0,Cc1c2ncn(CC(=O)O)c(=O)c2ccc1,7
+neg,val,1940,NEG-C012965,Cc1cccc2c1CC(C(=O)O)O2,[M-H]-,787,789,177.05572,3,60.0,Cc1c2CC(C(=O)O)Oc2ccc1,4
+neg,val,1941,NEG-C012972,Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12,[M-H]-,228030,228032,328.16667,11,45.0,Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12,4
+neg,val,1942,NEG-C012975,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,[M-H]-,275467,275469,347.08597,10,20.0,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,4
+neg,val,1943,NEG-C012977,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,[M-H]-,80672,80674,337.03764,5,20.0,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,7
+neg,val,1944,NEG-C012982,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1,[M-H]-,544710,544712,365.11946,15,20.0,Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1,4
+neg,val,1945,NEG-C012988,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,[M-H]-,521974,521976,326.07689,21,60.0,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,7
+neg,val,1946,NEG-C013000,Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,[M-H]-,130891,130893,346.06894,17,60.0,Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,7
+neg,val,1947,NEG-C013001,Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1,[M-H]-,104598,104600,260.12922,7,20.0,Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1,7
+neg,val,1948,NEG-C013002,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,[M-H]-,69977,69979,246.11357,6,20.0,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,4
+neg,val,1949,NEG-C013015,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,[M-H]-,533547,533549,336.13537,31,60.0,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,7
+neg,val,1950,NEG-C013019,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,[M-H]-,331403,331405,343.1452,9,60.0,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,6
+neg,val,1951,NEG-C013044,Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1,[M-H]-,138494,138496,300.13537,11,20.0,Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1,7
+neg,val,1952,NEG-C013048,Cc1ccccc1N1CC(C(=O)O)CCC1=O,[M-H]-,44086,44088,232.09792,21,20.0,Cc1ccccc1N1CC(C(=O)O)CCC1=O,7
+neg,val,1953,NEG-C013060,Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1,[M-H]-,94127,94129,315.09212,20,20.0,Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1,7
+neg,val,1954,NEG-C013073,Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccc(C(=O)O)cc1,[M-H]-,374547,374549,441.15683,150,20.0,Cc1ccccc1NC(=O)c1c2NC3=C(C(=O)CCC3)C(c3ccc(C(=O)O)cc3)n2nc1,5
+neg,val,1955,NEG-C013076,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,[M-H]-,87213,87215,274.06403,15,20.0,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,4
+neg,val,1956,NEG-C013083,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,282640,282642,351.13503,21,30.0,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,7
+neg,val,1957,NEG-C013084,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,[M-H]-,248781,248783,341.1307,7,20.0,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,4
+neg,val,1958,NEG-C013112,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,[M-H]-,454612,454614,302.10811,28,30.0,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,7
+neg,val,1959,NEG-C013113,Cc1ccn(CC(=O)O)c(=O)c1,[M-H]-,438969,438971,166.05097,4,20.0,Cc1cc(=O)n(CC(=O)O)cc1,2
+neg,val,1960,NEG-C013116,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1,[M-H]-,548582,548584,439.13465,12,30.0,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,4
+neg,val,1961,NEG-C013117,Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1,[M-H]-,161363,161365,325.08616,4,20.0,Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1,1
+neg,val,1962,NEG-C013120,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,[M-H]-,461441,461443,347.07166,6,45.0,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,11
+neg,val,1963,NEG-C013122,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,[M-H]-,145201,145203,331.16881,3,20.0,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,0
+neg,val,1964,NEG-C013130,Cc1ccnc2sc(C(=O)O)c(C)c12,[M-H]-,9715,9717,206.02812,8,60.0,Cc1c2c(C)c(C(=O)O)sc2ncc1,4
+neg,val,1965,NEG-C013132,Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1,[M-H]-,123871,123873,264.11424,26,20.0,Cc1c(NC(=O)C(C)c2cccc(C#N)c2)cncc1,7
+neg,val,1966,NEG-C013135,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,[M-H]-,516220,516222,317.06984,6,30.0,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,4
+neg,val,1967,NEG-C013143,Cc1ccoc1CN1CCc2c(cccc2C(=O)O)C1,[M-H]-,132515,132517,270.11357,14,20.0,Cc1c(CN2CCc3c(cccc3C(=O)O)C2)occ1,3
+neg,val,1968,NEG-C013144,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,[M-H]-,535568,535570,343.14857,5,45.0,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,2
+neg,val,1969,NEG-C013159,Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1,[M-H]-,129820,129822,331.09673,46,20.0,Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1,4
+neg,val,1970,NEG-C013163,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,[M-H]-,439964,439966,235.06999,23,20.0,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,7
+neg,val,1971,NEG-C013168,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,[M-H]-,4986,4988,256.0939,5,30.0,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,4
+neg,val,1972,NEG-C013170,Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,[M-H]-,3156,3158,243.07866,7,20.0,Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,4
+neg,val,1973,NEG-C013181,Cc1cn[nH]c1CNC1CCc2nc(-c3ccc(F)cc3F)cn2C1,[M-H]-,212832,212834,342.15358,6,20.0,Cc1c(CNC2CCc3nc(-c4c(F)cc(F)cc4)cn3C2)[nH]nc1,4
+neg,val,1974,NEG-C013182,Cc1cn[nH]c1NC(=O)Nc1ccc(Cn2ccccc2=O)cc1,[M-H]-,168698,168700,322.13095,32,20.0,Cc1c(NC(=O)Nc2ccc(Cn3ccccc3=O)cc2)[nH]nc1,7
+neg,val,1975,NEG-C013183,Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1,[M-H]-,383168,383170,508.14021,14,20.0,Cc1cnc(-c2c3C(=O)NCc3c(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)[nH]1,3
+neg,val,1976,NEG-C013185,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,[M-H]-,353978,353980,383.19897,19,20.0,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,4
+neg,val,1977,NEG-C013186,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1,[M-H]-,488992,488994,463.09587,8,20.0,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,3
+neg,val,1978,NEG-C013192,Cc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,[M-H]-,68988,68990,274.11971,6,60.0,Cc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1,4
+neg,val,1979,NEG-C013195,Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1,[M-H]-,76275,76277,319.13465,15,60.0,Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1,7
+neg,val,1980,NEG-C013199,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,[M-H]-,453231,453233,302.0405,38,20.0,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,15
+neg,val,1981,NEG-C013225,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O,[M-H]-,454773,454775,337.0976,17,30.0,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,7
+neg,val,1982,NEG-C013226,Cc1cnn(C)c1S(=O)(=O)NCC(Oc1ccc(F)cc1)C(=O)O,[M-H]-,66123,66125,356.07219,23,30.0,Cc1c(S(=O)(=O)NCC(Oc2ccc(F)cc2)C(=O)O)n(C)nc1,7
+neg,val,1983,NEG-C013236,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,[M-H]-,454603,454605,302.10811,6,15.0,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,7
+neg,val,1984,NEG-C013240,Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1,[M-H]-,104936,104938,292.11905,15,20.0,Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1,4
+neg,val,1985,NEG-C013258,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,[M-H]-,508070,508072,288.08753,6,30.0,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,7
+neg,val,1986,NEG-C013265,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1,[M-H]-,525184,525186,355.13465,40,20.0,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,4
+neg,val,1987,NEG-C013267,Cc1csc(C(F)(F)C(=O)O)n1,[M-H]-,429559,429561,191.99363,69,20.0,Cc1csc(C(F)(F)C(=O)O)n1,4
+neg,val,1988,NEG-C013270,Cc1csc(NC(=O)C2=C(O)c3sc(Cl)cc3S(=O)(=O)N2C)n1,[M-H]-,21643,21645,389.94492,17,15.0,Cc1csc(NC(=O)C2=C(O)c3c(cc(Cl)s3)S(=O)(=O)N2C)n1,4
+neg,val,1989,NEG-C013276,Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1,[M-H]-,86156,86158,346.0148,6,30.0,Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1,4
+neg,val,1990,NEG-C013280,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,[M-H]-,451128,451130,319.99915,6,30.0,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,7
+neg,val,1991,NEG-C013291,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1,[M-H]-,175425,175427,312.13537,12,30.0,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1,4
+neg,val,1992,NEG-C013305,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21,[M-H]-,507328,507330,326.03716,21,60.0,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,7
+neg,val,1993,NEG-C013309,Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O,[M-H]-,21538,21540,342.98288,20,20.0,Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O,7
+neg,val,1994,NEG-C013312,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,[M-H]-,24590,24592,275.06082,14,60.0,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,7
+neg,val,1995,NEG-C013318,Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1,[M-H]-,445543,445545,207.02337,33,20.0,Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1,4
+neg,val,1996,NEG-C013322,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,[M-H]-,522982,522984,439.0307,25,60.0,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,7
+neg,val,1997,NEG-C013328,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,[M-H]-,210528,210530,341.09654,18,20.0,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,7
+neg,val,1998,NEG-C013333,Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1,[M-H]-,201429,201431,341.05209,4,60.0,Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1,7
+neg,val,1999,NEG-C013334,Cc1nc(-c2cccc(NC(=O)NC(C)CN3CCCC3=O)c2)n[nH]1,[M-H]-,189016,189018,341.17315,9,20.0,Cc1nc(-c2cc(NC(=O)NC(C)CN3CCCC3=O)ccc2)n[nH]1,7
+neg,val,2000,NEG-C013339,Cc1nc(-c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)n[nH]1,[M-H]-,58293,58295,295.0949,22,20.0,Cc1nc(-c2cc(NC(=O)c3n[nH]c(=O)cc3)ccc2)n[nH]1,7
+neg,val,2001,NEG-C013349,Cc1nc(-c2ccccc2)sc1C(=O)O,[M-H]-,20868,20870,218.02812,20,20.0,Cc1c(C(=O)O)sc(-c2ccccc2)n1,4
+neg,val,2002,NEG-C013359,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O,[M-H]-,516329,516331,328.07614,97,20.0,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,4
+neg,val,2003,NEG-C013367,Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1,[M-H]-,64604,64606,300.09246,6,60.0,Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1,7
+neg,val,2004,NEG-C013369,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,[M-H]-,104245,104247,364.1085,39,20.0,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-n2cccc2)n1,4
+neg,val,2005,NEG-C013383,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,[M-H]-,504264,504266,322.04787,23,45.0,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,7
+neg,val,2006,NEG-C013394,Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC(C)c1ncn[nH]1,[M-H]-,76123,76125,303.1575,3,20.0,Cc1c(C(=O)NC(C)c2ncn[nH]2)c(=O)[nH]c(C(C)(C)C)n1,7
+neg,val,2007,NEG-C013395,Cc1nc(C(C)(C)NC(=O)c2cc(C3CCCCC3)[nH]n2)no1,[M-H]-,151477,151479,316.1779,19,20.0,Cc1nc(C(C)(C)NC(=O)c2n[nH]c(C3CCCCC3)c2)no1,4
+neg,val,2008,NEG-C013409,Cc1nc(C)c(C(=O)Nc2ccc(OCC(=O)O)cc2C)s1,[M-H]-,93710,93712,319.0758,27,30.0,Cc1nc(C)c(C(=O)Nc2c(C)cc(OCC(=O)O)cc2)s1,7
+neg,val,2009,NEG-C013410,Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1,[M-H]-,168607,168609,342.07403,5,45.0,Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1,3
+neg,val,2010,NEG-C013412,Cc1nc(C)c(S(=O)(=O)Nc2ccc3c(c2)COC3)s1,[M-H]-,42231,42233,309.03731,46,20.0,Cc1nc(C)c(S(=O)(=O)Nc2cc3c(cc2)COC3)s1,7
+neg,val,2011,NEG-C013417,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,[M-H]-,46599,46601,327.0688,7,60.0,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,7
+neg,val,2012,NEG-C013422,Cc1nc(C2CC2)oc1C(=O)Nc1nc(CN2CCOCC2)cs1,[M-H]-,143814,143816,347.11834,3,20.0,Cc1c(C(=O)Nc2nc(CN3CCOCC3)cs2)oc(C2CC2)n1,0
+neg,val,2013,NEG-C013433,Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2,[M-H]-,153163,153165,343.20003,5,20.0,Cc1nc(C2CCN(C)CC2)c2CN(C(=O)Cn3cnnn3)CCn12,3
+neg,val,2014,NEG-C013434,Cc1nc(C2CCN(CC(=O)NCc3ccc(C)c(F)c3)C2)n[nH]1,[M-H]-,186295,186297,330.17356,10,45.0,Cc1nc(C2CCN(CC(=O)NCc3cc(F)c(C)cc3)C2)n[nH]1,7
+neg,val,2015,NEG-C013435,Cc1nc(C2CCOC2)sc1C(=O)O,[M-H]-,440643,440645,212.03869,19,20.0,Cc1c(C(=O)O)sc(C2CCOC2)n1,4
+neg,val,2016,NEG-C013445,Cc1nc(CC(C)C)oc1C(=O)O,[M-H]-,442135,442137,182.08227,7,20.0,Cc1c(C(=O)O)oc(CC(C)C)n1,4
+neg,val,2017,NEG-C013450,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O,[M-H]-,467967,467969,329.09654,15,15.0,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,4
+neg,val,2018,NEG-C013454,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1,[M-H]-,95184,95186,307.06774,10,20.0,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1,4
+neg,val,2019,NEG-C013456,Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12,[M-H]-,82365,82367,301.02079,9,20.0,Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12,4
+neg,val,2020,NEG-C013471,Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1,[M-H]-,72276,72278,337.07984,8,60.0,Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1,7
+neg,val,2021,NEG-C013474,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,[M-H]-,227248,227250,377.16306,9,45.0,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,15
+neg,val,2022,NEG-C013476,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,[M-H]-,232337,232339,339.19388,5,30.0,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,4
+neg,val,2023,NEG-C013477,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,[M-H]-,224129,224131,342.17356,11,60.0,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,3
+neg,val,2024,NEG-C013492,Cc1nc(NC(=O)OC(C)(C)C)ncc1C(=O)O,[M-H]-,16572,16574,252.09898,20,30.0,Cc1nc(NC(=O)OC(C)(C)C)ncc1C(=O)O,4
+neg,val,2025,NEG-C013495,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,[M-H]-,42409,42411,337.04346,16,60.0,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,4
+neg,val,2026,NEG-C013503,Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1,[M-H]-,107934,107936,329.15947,9,60.0,Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1,3
+neg,val,2027,NEG-C013515,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,[M-H]-,89416,89418,301.08616,16,20.0,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,4
+neg,val,2028,NEG-C013527,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1,[M-H]-,424929,424931,1010.39417,13,45.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4c(C)ncs4)cc3)C(C)(C)C)CC2)n1,5
+neg,val,2029,NEG-C013534,Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,[M-H]-,68453,68455,323.09835,55,20.0,Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cc(F)ccc2)n[nH]1,7
+neg,val,2030,NEG-C013537,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,[M-H]-,515216,515218,338.16562,19,60.0,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,7
+neg,val,2031,NEG-C013546,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,[M-H]-,465176,465178,305.1983,3,45.0,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,2
+neg,val,2032,NEG-C013549,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2,[M-H]-,513058,513060,312.09246,45,20.0,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,4
+neg,val,2033,NEG-C013551,Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)O,[M-H]-,46839,46841,246.1248,22,20.0,Cc1c(CCC(=O)O)c(C)c2c(C)nn(C)c2n1,3
+neg,val,2034,NEG-C013556,Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O,[M-H]-,287695,287697,365.16192,25,60.0,Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O,7
+neg,val,2035,NEG-C013574,Cc1nc2ccc(C(=O)O)cc2[nH]1,[M-H]-,445218,445220,175.0513,20,20.0,Cc1nc2c(cc(C(=O)O)cc2)[nH]1,4
+neg,val,2036,NEG-C013583,Cc1nc2ccc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2[nH]1,[M-H]-,173321,173323,337.14185,7,20.0,Cc1nc2c(cc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2)[nH]1,3
+neg,val,2037,NEG-C013592,Cc1nc2ccccc2c(=O)n1CC(=O)O,[M-H]-,10654,10656,217.06187,8,20.0,Cc1nc2ccccc2c(=O)n1CC(=O)O,7
+neg,val,2038,NEG-C013601,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,[M-H]-,528800,528802,318.13603,6,20.0,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,4
+neg,val,2039,NEG-C013605,Cc1nc2ccccn2c(=O)c1Cc1nnc(SCc2cc(=O)c3cccc(C)c3[nH]2)n1C,[M-H]-,364128,364130,457.14522,27,20.0,Cc1c(Cc2nnc(SCc3cc(=O)c4cccc(C)c4[nH]3)n2C)c(=O)n2ccccc2n1,4
+neg,val,2040,NEG-C013631,Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1,[M-H]-,104393,104395,348.09583,17,20.0,Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1,12
+neg,val,2041,NEG-C013637,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,[M-H]-,466492,466494,327.08089,35,60.0,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,7
+neg,val,2042,NEG-C013640,Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1,[M-H]-,130324,130326,337.12817,63,20.0,Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1,7
+neg,val,2043,NEG-C013651,Cc1ncc(CNC(=O)c2ccc(-n3cnnn3)cc2Cl)s1,[M-H]-,36668,36670,333.03308,6,60.0,Cc1ncc(CNC(=O)c2c(Cl)cc(-n3cnnn3)cc2)s1,4
+neg,val,2044,NEG-C013654,Cc1ncc(CO)c(CO)c1O,[M-H]-,435660,435662,168.06662,13,60.0,Cc1ncc(CO)c(CO)c1O,14
+neg,val,2045,NEG-C013655,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O,[M-H]-,546514,546516,637.13175,4,20.0,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,11
+neg,val,2046,NEG-C013657,Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1,[M-H]-,358507,358509,459.1627,9,30.0,Cc1c(NCc2ccc(C(=O)NC(CC3CCCC3)C(=O)NC3CC3)s2)cc(Cl)cn1,15
+neg,val,2047,NEG-C013679,Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1,[M-H]-,95223,95225,287.1069,5,45.0,Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1,4
+neg,val,2048,NEG-C013695,Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1,[M-H]-,107024,107026,303.12851,17,20.0,Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1,7
+neg,val,2049,NEG-C013698,Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C,[M-H]-,250233,250235,348.1466,12,20.0,Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C,7
+neg,val,2050,NEG-C013699,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,[M-H]-,529346,529348,337.13061,7,60.0,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,4
+neg,val,2051,NEG-C013700,Cc1ncn2ccc(C(=O)O)cc12,[M-H]-,445241,445243,175.0513,8,20.0,Cc1c2cc(C(=O)O)ccn2cn1,4
+neg,val,2052,NEG-C013704,Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F,[M-H]-,130668,130670,311.1426,79,20.0,Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F,7
+neg,val,2053,NEG-C013707,Cc1ncsc1-c1c[nH]cc1C(=O)O,[M-H]-,445522,445524,207.02337,15,30.0,Cc1c(-c2c[nH]cc2C(=O)O)scn1,4
+neg,val,2054,NEG-C013710,Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1,[M-H]-,360145,360147,443.21224,12,45.0,Cc1c(-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N)C(C)(C)C)cc2)scn1,4
+neg,val,2055,NEG-C013728,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O,[M-H]-,506514,506516,285.02479,10,20.0,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,7
+neg,val,2056,NEG-C013733,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,[M-H]-,471831,471833,331.06591,5,20.0,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,5
+neg,val,2057,NEG-C013743,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1,[M-H]-,214561,214563,320.15168,5,30.0,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1,5
+neg,val,2058,NEG-C013752,Cc1nn(C(C)CC(=O)O)c(C)c1Br,[M-H]-,441543,441545,259.00876,6,15.0,Cc1nn(C(C)CC(=O)O)c(C)c1Br,4
+neg,val,2059,NEG-C013756,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,[M-H]-,191362,191364,344.17281,3,30.0,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,2
+neg,val,2060,NEG-C013763,Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCOC(c3ccccc3)C2)[nH]n1,[M-H]-,290406,290408,364.1779,25,30.0,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)N2CCOC(c3ccccc3)C2)c1,7
+neg,val,2061,NEG-C013764,Cc1nn(C)c(C)c1-c1cc(C(=O)NCC(F)(F)F)[nH]n1,[M-H]-,26457,26459,300.10777,59,60.0,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCC(F)(F)F)c1,7
+neg,val,2062,NEG-C013767,Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O,[M-H]-,176259,176261,328.13028,83,20.0,Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O,4
+neg,val,2063,NEG-C013771,Cc1nn(C)c(C)c1C(=O)NCCn1cc(-c2ccoc2)cn1,[M-H]-,140016,140018,312.1466,9,20.0,Cc1nn(C)c(C)c1C(=O)NCCn1cc(-c2ccoc2)cn1,3
+neg,val,2064,NEG-C013776,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,[M-H]-,269475,269477,369.20445,64,20.0,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,7
+neg,val,2065,NEG-C013780,Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1,[M-H]-,350482,350484,434.13893,4,30.0,Cc1nn(C)c(C)c1CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)c2ccccc2[nH]1,5
+neg,val,2066,NEG-C013785,Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1,[M-H]-,50349,50351,328.07951,76,20.0,Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1,7
+neg,val,2067,NEG-C013791,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12,[M-H]-,536527,536529,372.20411,25,60.0,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,7
+neg,val,2068,NEG-C013794,Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12,[M-H]-,173860,173862,406.09554,27,20.0,Cc1nn(C)c2c1c(C(C)C)cc(NNC(=O)Nc1cc(Cl)nc(Cl)c1)n2,7
+neg,val,2069,NEG-C013799,Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12,[M-H]-,69062,69064,306.09179,38,60.0,Cc1nn(C)c2c1cc(C(=O)N1CCC(CC(=O)O)C1)s2,7
+neg,val,2070,NEG-C013801,Cc1nn(C)cc1-c1ccn(CC(=O)O)n1,[M-H]-,2715,2717,219.08875,34,20.0,Cc1nn(C)cc1-c1nn(CC(=O)O)cc1,7
+neg,val,2071,NEG-C013810,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,[M-H]-,11165,11167,317.98763,3,20.0,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,14
+neg,val,2072,NEG-C013815,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12,[M-H]-,533244,533246,398.10254,73,60.0,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,4
+neg,val,2073,NEG-C013819,Cc1nn(CC(=O)O)cc1-c1ccccc1,[M-H]-,24071,24073,215.0826,22,20.0,Cc1nn(CC(=O)O)cc1-c1ccccc1,4
+neg,val,2074,NEG-C013820,Cc1nn(CC(=O)O)cc1Cl,[M-H]-,430031,430033,173.01233,10,20.0,Cc1nn(CC(=O)O)cc1Cl,5
+neg,val,2075,NEG-C013831,Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1,[M-H]-,248581,248583,438.07631,15,20.0,Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1,4
+neg,val,2076,NEG-C013845,Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCc3ccc(=O)[nH]c3)cc12,[M-H]-,306775,306777,409.114,6,20.0,Cc1nn(Cc2ccc(F)cc2)c2c1cc(C(=O)NCCc1c[nH]c(=O)cc1)s2,4
+neg,val,2077,NEG-C013866,Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1,[M-H]-,43456,43458,276.08122,11,20.0,Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1,4
+neg,val,2078,NEG-C013874,Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1,[M-H]-,65460,65462,336.06913,8,30.0,Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1,2
+neg,val,2079,NEG-C013876,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,[M-H]-,37991,37993,309.06271,9,15.0,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,4
+neg,val,2080,NEG-C013894,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,[M-H]-,7611,7613,300.97231,11,20.0,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,7
+neg,val,2081,NEG-C013897,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,[M-H]-,453178,453180,346.0171,6,20.0,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,3
+neg,val,2082,NEG-C013898,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,[M-H]-,439670,439672,269.01724,19,20.0,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,12
+neg,val,2083,NEG-C013910,Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12,[M-H]-,117755,117757,303.09998,12,60.0,Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12,7
+neg,val,2084,NEG-C013920,Cc1nnc2n1CC(C(=O)O)C2,[M-H]-,434256,434258,166.0622,6,30.0,Cc1nnc2CC(C(=O)O)Cn12,4
+neg,val,2085,NEG-C013921,Cc1nnc2n1CC(C(=O)O)CC2,[M-H]-,435293,435295,180.07785,8,60.0,Cc1nnc2CCC(C(=O)O)Cn12,4
+neg,val,2086,NEG-C013922,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2,[M-H]-,474562,474564,375.12294,66,20.0,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,4
+neg,val,2087,NEG-C013925,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,[M-H]-,515562,515564,335.07205,33,20.0,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,3
+neg,val,2088,NEG-C013932,Cc1nnn(C)c1C(=O)O,[M-H]-,427685,427687,140.04655,17,20.0,Cc1c(C(=O)O)n(C)nn1,7
+neg,val,2089,NEG-C013949,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,[M-H]-,351898,351900,473.09435,9,15.0,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,4
+neg,val,2090,NEG-C013957,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,[M-H]-,511007,511009,334.1384,19,20.0,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,4
+neg,val,2091,NEG-C013961,Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1,[M-H]-,201202,201204,390.04177,9,20.0,Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1,3
+neg,val,2092,NEG-C013964,Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(O[C@H]2CCNC2)c1,[M-H]-,316208,316210,440.1398,3,15.0,Cc1noc(C)c1-c1cc(O[C@H]2CCNC2)c(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,3
+neg,val,2093,NEG-C013974,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,[M-H]-,383696,383698,437.16192,14,20.0,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,3
+neg,val,2094,NEG-C013977,Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1,[M-H]-,145779,145781,334.12309,13,60.0,Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1,4
+neg,val,2095,NEG-C013995,Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1,[M-H]-,135822,135824,313.13061,17,20.0,Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1,4
+neg,val,2096,NEG-C014005,Cc1noc(C)c1CC(C)C(=O)O,[M-H]-,442136,442138,182.08227,21,20.0,Cc1noc(C)c1CC(C)C(=O)O,3
+neg,val,2097,NEG-C014011,Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1,[M-H]-,213459,213461,340.11252,13,20.0,Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1,4
+neg,val,2098,NEG-C014016,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1,[M-H]-,509654,509656,277.07493,8,15.0,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,4
+neg,val,2099,NEG-C014036,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,[M-H]-,60331,60333,339.0421,8,30.0,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,7
+neg,val,2100,NEG-C014041,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,[M-H]-,17647,17649,267.10988,13,15.0,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,4
+neg,val,2101,NEG-C014073,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,[M-H]-,49009,49011,297.09145,24,60.0,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,4
+neg,val,2102,NEG-C014074,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,[M-H]-,320762,320764,442.15545,4,20.0,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,7
+neg,val,2103,NEG-C014078,Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1,[M-H]-,248942,248944,433.09874,12,20.0,Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1,15
+neg,val,2104,NEG-C014085,Cc1oc(=O)c(C)c(O)c1C,[M-H]-,501553,501555,153.05572,22,60.0,Cc1c(C)c(O)c(C)c(=O)o1,7
+neg,val,2105,NEG-C014086,Cc1oc(=O)ccc1CCCC(=O)O,[M-H]-,3024,3026,195.06628,15,20.0,Cc1c(CCCC(=O)O)ccc(=O)o1,4
+neg,val,2106,NEG-C014089,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,[M-H]-,316038,316040,460.1184,7,30.0,Cc1c(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2(C)C)oc(=O)o1,4
+neg,val,2107,NEG-C014090,Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O,[M-H]-,74928,74930,328.08603,8,60.0,Cc1c(S(C)(=O)=O)cc(C(=O)N2CCCCC2CC(=O)O)o1,7
+neg,val,2108,NEG-C014097,Cc1oc(C)c(C(=O)Nc2cnn(CC(=O)O)c2)c1C,[M-H]-,43609,43611,276.09898,101,20.0,Cc1c(C)c(C(=O)Nc2cn(CC(=O)O)nc2)c(C)o1,7
+neg,val,2109,NEG-C014099,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1,[M-H]-,295246,295248,434.13913,16,20.0,Cc1c(C(=O)NCC(C(=O)N2CCOCC2)c2ccccc2)c(S(N)(=O)=O)c(C)o1,7
+neg,val,2110,NEG-C014104,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,[M-H]-,398060,398062,485.17181,115,20.0,Cc1c(C)c2cc3c(cc2o1)oc(=O)c(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c3C,4
+neg,val,2111,NEG-C014111,Cc1occc1C(=O)NC1(C(=O)O)CCC1,[M-H]-,15075,15077,222.07718,45,20.0,Cc1c(C(=O)NC2(C(=O)O)CCC2)cco1,7
+neg,val,2112,NEG-C014133,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,[M-H]-,547190,547192,438.1493,88,20.0,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,7
+neg,val,2113,NEG-C014135,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,[M-H]-,207165,207167,338.09687,5,20.0,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,4
+neg,val,2114,NEG-C014137,Cc1onc(-c2ccccc2)c1C(=O)O,[M-H]-,21043,21045,202.05097,24,15.0,Cc1c(C(=O)O)c(-c2ccccc2)no1,4
+neg,val,2115,NEG-C014139,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,[M-H]-,350440,350442,438.12261,4,60.0,Cc1c(C(=O)Nc2cc3c(cc2)N(C)C(=O)C(C)(C)CO3)c(-c2ccccc2Cl)no1,4
+neg,val,2116,NEG-C014141,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-],[M-H]-,489291,489293,473.07888,7,30.0,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,3
+neg,val,2117,NEG-C014143,Cc1onc(C2CCCCC2)c1C(=O)O,[M-H]-,16893,16895,208.09792,14,60.0,Cc1c(C(=O)O)c(C2CCCCC2)no1,4
+neg,val,2118,NEG-C014156,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1,[M-H]-,277384,277386,452.07198,120,45.0,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1,4
+neg,val,2119,NEG-C014159,Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCCC1=CCCCC1,[M-H]-,174429,174431,419.07164,38,20.0,Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCCC1=CCCCC1,7
+neg,val,2120,NEG-C014165,Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C,[M-H]-,62161,62163,313.0877,9,20.0,Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C,3
+neg,val,2121,NEG-C014190,Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C,[M-H]-,88145,88147,301.04748,64,20.0,Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C,5
+neg,val,2122,NEG-C014192,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,[M-H]-,420574,420576,839.27477,6,20.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,7
+neg,val,2123,NEG-C014200,Cc1sc2nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c(=O)c2c1C,[M-H]-,97460,97462,346.09793,29,60.0,Cc1c(C)c2c(nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c2=O)s1,7
+neg,val,2124,NEG-C014212,Cc1sccc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1,[M-H]-,55928,55930,396.93217,70,20.0,Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)ccs1,7
+neg,val,2125,NEG-C014213,Clc1c[nH]c2cc(Br)ccc12,[M-H]-,436736,436738,227.92211,4,20.0,Clc1c[nH]c2cc(Br)ccc12,7
+neg,val,2126,NEG-C014219,Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1,[M-H]-,55306,55308,314.02727,4,20.0,Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1,4
+neg,val,2127,NEG-C014228,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,[M-H]-,274418,274420,345.09125,33,20.0,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,4
+neg,val,2128,NEG-C014231,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,[M-H]-,505248,505250,305.03817,3,60.0,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,7
+neg,val,2129,NEG-C014242,Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1,[M-H]-,119837,119839,347.04719,3,60.0,Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1,7
+neg,val,2130,NEG-C014243,Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1,[M-H]-,89593,89595,329.09231,76,20.0,Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1,7
+neg,val,2131,NEG-C014250,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,[M-H]-,85335,85337,331.04258,16,20.0,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,4
+neg,val,2132,NEG-C014264,Cn1c(=O)[nH]c2cc(C(=O)O)ccc21,[M-H]-,445657,445659,191.04622,20,20.0,Cn1c(=O)[nH]c2c1ccc(C(=O)O)c2,4
+neg,val,2133,NEG-C014270,Cn1c(=O)[nH]c2ccc(C(=O)O)cc21,[M-H]-,445682,445684,191.04622,6,30.0,Cn1c(=O)[nH]c2c1cc(C(=O)O)cc2,4
+neg,val,2134,NEG-C014276,Cn1c(=O)c(C#N)cn(Cc2ccc(Cl)c(Cl)c2)c1=O,[M-H]-,54552,54554,307.99991,3,20.0,Cn1c(=O)c(C#N)cn(Cc2ccc(Cl)c(Cl)c2)c1=O,0
+neg,val,2135,NEG-C014288,Cn1c(=O)c2[nH]cnc2n(C)c1=O,[M-H]-,433957,433959,179.05745,38,20.0,Cn1c(=O)c2c(nc[nH]2)n(C)c1=O,25
+neg,val,2136,NEG-C014292,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O,[M-H]-,279050,279052,453.06801,98,20.0,Cn1c(=O)c2c(nc(NCc3cnccc3)n2Cc2cc(Br)ccc2)n(C)c1=O,4
+neg,val,2137,NEG-C014301,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O,[M-H]-,512944,512946,345.11169,27,20.0,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,4
+neg,val,2138,NEG-C014320,Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21,[M-H]-,283500,283502,427.10816,20,30.0,Cn1c(=O)n(C)c2c1ccc(S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2,4
+neg,val,2139,NEG-C014342,Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,[M-H]-,35363,35365,242.05712,11,20.0,Cn1c(C(=O)O)cc2c1nc1ccccn1c2=O,2
+neg,val,2140,NEG-C014354,Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21,[M-H]-,247493,247495,345.14693,8,60.0,Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21,7
+neg,val,2141,NEG-C014355,Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21,[M-H]-,161785,161787,347.11252,8,20.0,Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21,7
+neg,val,2142,NEG-C014356,Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1,[M-H]-,243866,243868,330.13603,7,60.0,Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1,7
+neg,val,2143,NEG-C014368,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,[M-H]-,59845,59847,310.08804,11,20.0,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,8
+neg,val,2144,NEG-C014380,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,[M-H]-,10062,10064,325.97819,67,20.0,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,7
+neg,val,2145,NEG-C014386,Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,[M-H]-,361560,361562,517.1217,28,45.0,Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2,7
+neg,val,2146,NEG-C014390,Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O,[M-H]-,10895,10897,321.02339,58,20.0,Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O,4
+neg,val,2147,NEG-C014419,Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,[M-H]-,374203,374205,470.12923,22,20.0,Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1,4
+neg,val,2148,NEG-C014427,Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1,[M-H]-,120775,120777,310.11096,8,20.0,Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1,7
+neg,val,2149,NEG-C014430,Cn1cc(-c2nsc(NC(=O)c3ccn(CC(F)F)n3)n2)cn1,[M-H]-,22454,22456,338.06411,31,60.0,Cn1cc(-c2nsc(NC(=O)c3nn(CC(F)F)cc3)n2)cn1,4
+neg,val,2150,NEG-C014437,Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O,[M-H]-,13922,13924,327.00983,19,15.0,Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O,4
+neg,val,2151,NEG-C014468,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,[M-H]-,455994,455996,360.05323,4,20.0,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,2
+neg,val,2152,NEG-C014474,Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1,[M-H]-,50262,50264,264.13537,7,60.0,Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1,7
+neg,val,2153,NEG-C014489,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,[M-H]-,322287,322289,393.20445,15,60.0,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,4
+neg,val,2154,NEG-C014491,Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1,[M-H]-,107692,107694,311.11679,18,20.0,Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1,4
+neg,val,2155,NEG-C014493,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,[M-H]-,509662,509664,277.07493,5,20.0,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,7
+neg,val,2156,NEG-C014496,Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O,[M-H]-,78404,78406,341.1289,22,45.0,Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O,5
+neg,val,2157,NEG-C014528,Cn1cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)cn1,[M-H]-,439402,439404,308.04345,104,20.0,Cn1cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)cn1,7
+neg,val,2158,NEG-C014529,Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1,[M-H]-,199744,199746,431.04987,31,20.0,Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1,7
+neg,val,2159,NEG-C014533,Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1,[M-H]-,322099,322101,397.18813,9,20.0,Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1,7
+neg,val,2160,NEG-C014543,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,[M-H]-,45649,45651,263.10373,94,20.0,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,7
+neg,val,2161,NEG-C014544,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,[M-H]-,202288,202290,316.12038,6,20.0,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,3
+neg,val,2162,NEG-C014558,Cn1ccc2cccc(S(=O)(=O)Nc3cnc(C4CC4)nc3)c21,[M-H]-,127948,127950,327.09212,51,20.0,Cn1ccc2c1c(S(=O)(=O)Nc1cnc(C3CC3)nc1)ccc2,7
+neg,val,2163,NEG-C014560,Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1,[M-H]-,169062,169064,338.12586,28,20.0,Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1,7
+neg,val,2164,NEG-C014564,Cn1cccc1C(O)CCNC(=O)Nc1ccccc1Cl,[M-H]-,98275,98277,306.10148,8,20.0,Cn1cccc1C(O)CCNC(=O)Nc1ccccc1Cl,4
+neg,val,2165,NEG-C014566,Cn1cccc1C(O)CCNC(=O)c1cccc(C(F)(F)F)c1,[M-H]-,130237,130239,325.11694,7,20.0,Cn1cccc1C(O)CCNC(=O)c1cccc(C(F)(F)F)c1,4
+neg,val,2166,NEG-C014577,Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F,[M-H]-,330300,330302,373.14701,22,60.0,Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F,4
+neg,val,2167,NEG-C014581,Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O,[M-H]-,208137,208139,394.12693,14,20.0,Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O,7
+neg,val,2168,NEG-C014583,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,[M-H]-,510259,510261,338.06386,16,20.0,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,3
+neg,val,2169,NEG-C014585,Cn1cnc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,[M-H]-,119221,119223,295.10006,12,20.0,Cn1cnc(-c2cc(NC(=O)c3ccc(F)cc3)ccc2)n1,4
+neg,val,2170,NEG-C014593,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,[M-H]-,444791,444793,276.03092,29,30.0,Cn1cnc([N+](=O)[O-])c1Sc1c2[nH]cnc2ncn1,12
+neg,val,2171,NEG-C014594,Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O,[M-H]-,124771,124773,324.11021,7,60.0,Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O,4
+neg,val,2172,NEG-C014596,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21,[M-H]-,80823,80825,395.95562,5,20.0,Cn1cnc2c1cc(C(=O)O)c(Nc1c(Cl)cc(Br)cc1)c2F,12
+neg,val,2173,NEG-C014598,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21,[M-H]-,80847,80849,379.98517,13,60.0,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21,7
+neg,val,2174,NEG-C014606,Cn1cncc1C(O)C(=O)O,[M-H]-,430734,430736,155.04622,5,20.0,Cn1cncc1C(O)C(=O)O,4
+neg,val,2175,NEG-C014607,Cn1cncc1CC(=O)O,[M-H]-,430580,430582,139.0513,3,20.0,Cn1cncc1CC(=O)O,2
+neg,val,2176,NEG-C014615,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,[M-H]-,143697,143699,315.14626,7,60.0,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,7
+neg,val,2177,NEG-C014619,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,[M-H]-,55409,55411,336.07138,12,60.0,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2-c1nc(=O)n(C)c2=O,4
+neg,val,2178,NEG-C014623,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,[M-H]-,164118,164120,312.11538,16,30.0,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,7
+neg,val,2179,NEG-C014634,Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1,[M-H]-,95335,95337,319.09673,23,60.0,Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1,7
+neg,val,2180,NEG-C014635,Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O,[M-H]-,329476,329478,369.1357,18,60.0,Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O,4
+neg,val,2181,NEG-C014638,Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl,[M-H]-,163536,163538,340.09706,3,60.0,Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl,7
+neg,val,2182,NEG-C014640,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,[M-H]-,131977,131979,326.12586,20,20.0,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,6
+neg,val,2183,NEG-C014643,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,[M-H]-,525950,525952,345.15683,6,20.0,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,7
+neg,val,2184,NEG-C014645,Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F,[M-H]-,118868,118870,332.06746,29,30.0,Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F,7
+neg,val,2185,NEG-C014649,Cn1nc(-c2ccncc2)cc1C(=O)O,[M-H]-,9299,9301,202.0622,11,20.0,Cn1nc(-c2ccncc2)cc1C(=O)O,4
+neg,val,2186,NEG-C014652,Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1,[M-H]-,94536,94538,327.10335,22,20.0,Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1,4
+neg,val,2187,NEG-C014661,Cn1nc(C(=O)O)ccc1=O,[M-H]-,429839,429841,153.03057,6,20.0,Cn1nc(C(=O)O)ccc1=O,3
+neg,val,2188,NEG-C014670,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O,[M-H]-,495503,495505,593.06838,128,20.0,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,7
+neg,val,2189,NEG-C014678,Cn1nc(C2CC2)c2c(C(=O)O)cc(C3CC3)nc21,[M-H]-,64027,64029,256.10915,14,20.0,Cn1nc(C2CC2)c2c1nc(C1CC1)cc2C(=O)O,7
+neg,val,2190,NEG-C014687,Cn1nc(CC(=O)Nc2ccc(Oc3ccncc3)c(Cl)c2)c2ccccc2c1=O,[M-H]-,328507,328509,419.09164,18,60.0,Cn1nc(CC(=O)Nc2cc(Cl)c(Oc3ccncc3)cc2)c2ccccc2c1=O,4
+neg,val,2191,NEG-C014689,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,[M-H]-,161435,161437,341.08108,25,20.0,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,7
+neg,val,2192,NEG-C014697,Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2,[M-H]-,93015,93017,304.09253,30,60.0,Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2,7
+neg,val,2193,NEG-C014705,Cn1ncc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)c1C(F)F,[M-H]-,82504,82506,334.06449,64,30.0,Cn1ncc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1C(F)F,4
+neg,val,2194,NEG-C014707,Cn1ncc(C(=O)O)c1C(F)(F)F,[M-H]-,429622,429624,193.02304,11,15.0,Cn1ncc(C(=O)O)c1C(F)(F)F,4
+neg,val,2195,NEG-C014708,Cn1ncc(C(=O)O)c1C(F)F,[M-H]-,429772,429774,175.03246,27,15.0,Cn1ncc(C(=O)O)c1C(F)F,7
+neg,val,2196,NEG-C014713,Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1,[M-H]-,49383,49385,277.13061,37,20.0,Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1,4
+neg,val,2197,NEG-C014714,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,[M-H]-,202834,202836,427.05456,5,30.0,Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,4
+neg,val,2198,NEG-C014715,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl,[M-H]-,472068,472070,443.03172,4,60.0,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,4
+neg,val,2199,NEG-C014718,Cn1ncc(Cl)c1C(=O)NC1CCC(C(=O)O)CC1,[M-H]-,28905,28907,284.08074,22,30.0,Cn1ncc(Cl)c1C(=O)NC1CCC(C(=O)O)CC1,4
+neg,val,2200,NEG-C014721,Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,[M-H]-,48703,48705,386.04833,14,30.0,Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,7
+neg,val,2201,NEG-C014732,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21,[M-H]-,506744,506746,301.08548,57,20.0,Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O,4
+neg,val,2202,NEG-C014745,Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O,[M-H]-,248450,248452,397.11853,10,20.0,Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O,4
+neg,val,2203,NEG-C014748,Cn1ncc2ccc(F)c(C(=O)O)c21,[M-H]-,502584,502586,193.04188,41,20.0,Cn1ncc2c1c(C(=O)O)c(F)cc2,4
+neg,val,2204,NEG-C014752,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,[M-H]-,522656,522658,344.08745,38,20.0,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,7
+neg,val,2205,NEG-C014754,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,[M-H]-,146572,146574,314.16225,4,20.0,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,2
+neg,val,2206,NEG-C014756,Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1,[M-H]-,160067,160069,337.07647,16,45.0,Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1,7
+neg,val,2207,NEG-C014763,Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1,[M-H]-,206537,206539,323.13136,6,30.0,Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1,7
+neg,val,2208,NEG-C014771,Cn1nccc1C(=O)NCCc1nc(-c2cccc(Cl)c2)no1,[M-H]-,87108,87110,330.07633,14,20.0,Cn1nccc1C(=O)NCCc1nc(-c2cc(Cl)ccc2)no1,4
+neg,val,2209,NEG-C014775,Cn1nccc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,[M-H]-,117631,117633,323.06082,8,60.0,Cn1nccc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,3
+neg,val,2210,NEG-C014786,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,[M-H]-,79249,79251,279.18265,17,60.0,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,4
+neg,val,2211,NEG-C014788,Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,[M-H]-,45956,45958,291.09212,28,20.0,Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,7
+neg,val,2212,NEG-C014791,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,[M-H]-,538638,538640,464.09649,6,20.0,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,7
+neg,val,2213,NEG-C014793,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,[M-H]-,534951,534953,365.17315,8,60.0,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,3
+neg,val,2214,NEG-C014798,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,[M-H]-,486294,486296,419.14733,23,20.0,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,4
+neg,val,2215,NEG-C014799,Cn1nnc(C(=O)O)c1C(F)(F)F,[M-H]-,500639,500641,194.01829,6,60.0,Cn1nnc(C(=O)O)c1C(F)(F)F,4
+neg,val,2216,NEG-C014813,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,[M-H]-,84440,84442,339.06697,27,20.0,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,7
+neg,val,2217,NEG-C014815,Cn1nnc2cccc(C(=O)O)c21,[M-H]-,437979,437981,176.04655,25,20.0,Cn1nnc2cccc(C(=O)O)c21,7
+neg,val,2218,NEG-C014817,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,[M-H]-,126796,126798,340.13276,12,60.0,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,7
+neg,val,2219,NEG-C014830,Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1,[M-H]-,159368,159370,424.06967,8,20.0,Cn1nnnc1-c1cc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1,7
+neg,val,2220,NEG-C014833,Cn1nnnc1SCC(=O)Nc1ccc(Br)cn1,[M-H]-,445963,445965,326.96692,5,30.0,Cn1nnnc1SCC(=O)Nc1ccc(Br)cn1,4
+neg,val,2221,NEG-C014840,FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1,[M-H]-,156129,156131,370.07844,7,20.0,FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1,6
+neg,val,2222,NEG-C014847,FC(F)(F)c1cc(NCC2Cc3ccccc32)n2ncnc2n1,[M-H]-,83609,83611,318.0972,21,20.0,FC(F)(F)c1nc2ncnn2c(NCC2Cc3ccccc32)c1,7
+neg,val,2223,NEG-C014857,FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1,[M-H]-,274020,274022,384.07878,21,60.0,FC(F)(F)c1ccccc1-c1nc2ccccc2c(NCc2cccs2)n1,7
+neg,val,2224,NEG-C014863,FC(F)(F)c1nc(NC2CCN(CC3CCCO3)CC2)c2ccccc2n1,[M-H]-,261434,261436,379.17512,26,60.0,FC(F)(F)c1nc2ccccc2c(NC2CCN(CC3CCCO3)CC2)n1,4
+neg,val,2225,NEG-C014869,FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,[M-H]-,34344,34346,308.02233,15,20.0,FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,7
+neg,val,2226,NEG-C014870,FC(F)(F)c1nnc2sc(-c3cc4ccccc4[nH]3)nn12,[M-H]-,34335,34337,308.02233,12,60.0,FC(F)(F)c1nnc2sc(-c3cc4ccccc4[nH]3)nn12,7
+neg,val,2227,NEG-C014873,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,[M-H]-,508835,508837,318.0808,44,20.0,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,7
+neg,val,2228,NEG-C014875,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1,[M-H]-,465608,465610,335.10621,18,20.0,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,4
+neg,val,2229,NEG-C014879,Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1,[M-H]-,46624,46626,300.09876,5,60.0,Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1,7
+neg,val,2230,NEG-C014881,Fc1cc(F)cc(Nc2ccnc(Nc3cc(F)cc(F)c3)n2)c1,[M-H]-,115912,115914,333.07688,66,20.0,Fc1cc(Nc2nc(Nc3cc(F)cc(F)c3)ncc2)cc(F)c1,7
+neg,val,2231,NEG-C014884,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1,[M-H]-,481175,481177,350.09106,73,20.0,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,7
+neg,val,2232,NEG-C014885,Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1,[M-H]-,361479,361481,382.11613,37,75.0,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)c4ccccc4cc3)n2)cc1,4
+neg,val,2233,NEG-C014899,Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F,[M-H]-,238685,238687,333.09573,10,20.0,Fc1c(F)cc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,5
+neg,val,2234,NEG-C014901,Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1,[M-H]-,90237,90239,313.12186,39,60.0,Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1,5
+neg,val,2235,NEG-C014902,Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1,[M-H]-,383879,383881,481.19061,11,60.0,Fc1ccc(Nc2nc(N3CCOCC3)nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)n2)cc1,7
+neg,val,2236,NEG-C014913,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1,[M-H]-,528616,528618,340.13793,14,45.0,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,4
+neg,val,2237,NEG-C014920,Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1,[M-H]-,36961,36963,312.08778,11,60.0,Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1,3
+neg,val,2238,NEG-C014921,Ic1ccc(CSc2ncn[nH]2)cc1,[M-H]-,559992,559994,315.94109,37,20.0,Ic1ccc(CSc2ncn[nH]2)cc1,4
+neg,val,2239,NEG-C014926,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,[M-H]-,159586,159588,293.09317,51,20.0,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)NCc1ccccc1,4
+neg,val,2240,NEG-C014953,N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2,[M-H]-,277040,277042,442.02303,9,20.0,N#CC1C(=O)Nc2c(c(N)c(C(=O)c3ccc(Br)cc3)s2)C12CCCCC2,7
+neg,val,2241,NEG-C014955,N#CC1CCCC(CC(=O)O)C1,[M-H]-,441934,441936,166.08735,4,60.0,N#CC1CCCC(CC(=O)O)C1,7
+neg,val,2242,NEG-C014973,N#C[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)c1ccccc1,[M-H]-,298407,298409,456.15114,12,30.0,N#C[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)c1ccccc1,4
+neg,val,2243,NEG-C015006,N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,[M-H]-,390554,390556,553.0963,118,20.0,N#Cc1c2sc(NC(=O)C3CC3)nc2ccc1Oc1cc(NC(=O)Cc2cc(C(F)(F)F)ccc2)c(F)cc1,7
+neg,val,2244,NEG-C015016,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccn(CC(F)(F)F)n2)c1,[M-H]-,55048,55050,448.95363,12,20.0,N#Cc1cc(S(=O)(=O)NC(=O)Cc2nn(CC(F)(F)F)cc2)cc(Br)c1,7
+neg,val,2245,NEG-C015018,N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F,[M-H]-,239990,239992,387.10743,9,30.0,N#Cc1c(C(F)(F)F)ncc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c1,7
+neg,val,2246,NEG-C015033,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1,[M-H]-,349774,349776,469.14277,15,20.0,N#Cc1cc2c(ccc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c2)[nH]1,7
+neg,val,2247,NEG-C015034,N#Cc1cc2ccccc2c(-c2c(O)c(C#N)cc3ccccc23)c1O,[M-H]-,327897,327899,335.0826,24,60.0,N#Cc1cc2ccccc2c(-c2c(O)c(C#N)cc3ccccc23)c1O,5
+neg,val,2248,NEG-C015039,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,[M-H]-,465450,465452,338.01603,6,60.0,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,7
+neg,val,2249,NEG-C015057,N#Cc1ccc(CNC(=O)c2ccccc2OC(F)F)c(F)c1,[M-H]-,116475,116477,319.06999,32,15.0,N#Cc1cc(F)c(CNC(=O)c2ccccc2OC(F)F)cc1,7
+neg,val,2250,NEG-C015059,N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,[M-H]-,408578,408580,554.22091,59,20.0,N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4C[C@@H]4CCO4)CC3)n2)cc1,4
+neg,val,2251,NEG-C015064,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1,[M-H]-,522605,522607,344.08745,9,15.0,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,7
+neg,val,2252,NEG-C015068,N#Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1,[M-H]-,82014,82016,344.97027,41,20.0,N#Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1,7
+neg,val,2253,NEG-C015071,N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12,[M-H]-,80402,80404,354.99484,24,60.0,N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12,4
+neg,val,2254,NEG-C015073,N#Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1C(F)(F)F,[M-H]-,361445,361447,501.07917,25,45.0,N#Cc1c(C(F)(F)F)cc(NC(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)c(C#N)cc3)c2)cc1,7
+neg,val,2255,NEG-C015077,N#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccccc4)no3)c2)cc1,[M-H]-,302679,302681,401.07139,8,20.0,N#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccccc4)no3)c2)cc1,7
+neg,val,2256,NEG-C015085,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,[M-H]-,485698,485700,342.1248,12,45.0,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,7
+neg,val,2257,NEG-C015090,N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1,[M-H]-,159873,159875,273.11457,12,30.0,N#Cc1cc2c(NCCc3ccccc3)ncnc2cc1,7
+neg,val,2258,NEG-C015108,N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1,[M-H]-,55572,55574,393.96941,12,20.0,N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1,7
+neg,val,2259,NEG-C015121,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,[M-H]-,450889,450891,308.99516,34,20.0,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,7
+neg,val,2260,NEG-C015124,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,[M-H]-,391875,391877,551.1647,18,60.0,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1cc(Cl)c(F)cc1,7
+neg,val,2261,NEG-C015127,N#Cc1cncc(S(=O)(=O)N(CCC(=O)O)C2CCCC2)c1,[M-H]-,69318,69320,322.0867,70,60.0,N#Cc1cc(S(=O)(=O)N(CCC(=O)O)C2CCCC2)cnc1,4
+neg,val,2262,NEG-C015143,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,[M-H]-,85086,85088,332.04753,6,60.0,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,4
+neg,val,2263,NEG-C015145,N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,[M-H]-,64687,64689,280.13162,6,20.0,N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,6
+neg,val,2264,NEG-C015146,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,[M-H]-,244011,244013,346.13095,25,20.0,N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2,9
+neg,val,2265,NEG-C015147,N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1,[M-H]-,384320,384322,595.12527,56,60.0,N=C(N)c1cc2c(cc1)nc(-c1cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c3c(O)ccc(S(N)(=O)=O)c3)c1O)[nH]2,4
+neg,val,2266,NEG-C015151,N=C1S/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1,[M-H]-,327879,327881,491.96591,6,30.0,N=C1S/C(=C\c2ccc(-c3cc4c(cc3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1,4
+neg,val,2267,NEG-C015154,NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1,[M-H]-,150345,150347,288.17175,9,20.0,NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1,4
+neg,val,2268,NEG-C015156,NC(=O)C(O)CNC(=O)c1cc(-c2ccco2)on1,[M-H]-,11853,11855,264.06259,18,20.0,NC(=O)C(O)CNC(=O)c1noc(-c2ccco2)c1,4
+neg,val,2269,NEG-C015161,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1,[M-H]-,492962,492964,404.2092,4,45.0,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,2
+neg,val,2270,NEG-C015175,NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1,[M-H]-,96548,96550,286.11971,5,30.0,NC(=O)C1(O)CCN(C(=O)c2c3[nH]ccc3ccc2)CC1,7
+neg,val,2271,NEG-C015176,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1,[M-H]-,476750,476752,346.17723,6,20.0,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,7
+neg,val,2272,NEG-C015177,NC(=O)C1(O)CCN(C(=O)c2scnc2C2CCCC2)CC1,[M-H]-,108638,108640,322.12309,3,60.0,NC(=O)C1(O)CCN(C(=O)c2c(C3CCCC3)ncs2)CC1,7
+neg,val,2273,NEG-C015179,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,[M-H]-,460028,460030,334.13432,24,20.0,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,7
+neg,val,2274,NEG-C015186,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,[M-H]-,189007,189009,341.17315,4,60.0,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,3
+neg,val,2275,NEG-C015196,NC(=O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)C1,[M-H]-,63915,63917,256.10915,28,20.0,NC(=O)C1CCN(C(=O)c2cc3c(cc2)[nH]cc3)C1,4
+neg,val,2276,NEG-C015201,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21,[M-H]-,478574,478576,381.10269,3,60.0,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,4
+neg,val,2277,NEG-C015204,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,[M-H]-,469877,469879,350.12769,6,15.0,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,4
+neg,val,2278,NEG-C015207,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,[M-H]-,507455,507457,273.09931,16,60.0,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,4
+neg,val,2279,NEG-C015208,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,[M-H]-,478655,478657,409.10883,12,60.0,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,7
+neg,val,2280,NEG-C015209,NC(=O)CCNC(=O)c1ccc2nc(N)sc2c1,[M-H]-,13642,13644,263.06082,33,45.0,NC(=O)CCNC(=O)c1cc2c(cc1)nc(N)s2,4
+neg,val,2281,NEG-C015210,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,[M-H]-,533853,533855,340.12221,7,60.0,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,4
+neg,val,2282,NEG-C015218,NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1,[M-H]-,231945,231947,359.17248,65,20.0,NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1,4
+neg,val,2283,NEG-C015221,NC(=O)C[C@H](N)C(=O)O,[M-H]-,424852,424854,131.04622,17,20.0,NC(=O)C[C@H](N)C(=O)O,4
+neg,val,2284,NEG-C015226,NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1,[M-H]-,142745,142747,303.13503,17,60.0,NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1,7
+neg,val,2285,NEG-C015233,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1,[M-H]-,452334,452336,309.10269,14,20.0,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,4
+neg,val,2286,NEG-C015245,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,[M-H]-,469571,469573,375.11325,18,20.0,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,7
+neg,val,2287,NEG-C015247,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,[M-H]-,490485,490487,407.17248,40,20.0,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,7
+neg,val,2288,NEG-C015248,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,[M-H]-,356311,356313,437.18304,7,60.0,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,4
+neg,val,2289,NEG-C015254,NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,[M-H]-,144448,144450,375.14224,17,20.0,NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,4
+neg,val,2290,NEG-C015269,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,[M-H]-,21870,21872,278.05826,29,20.0,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2c(ccc(F)c2)O1,15
+neg,val,2291,NEG-C015272,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,[M-H]-,554812,554814,693.32783,21,20.0,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,3
+neg,val,2292,NEG-C015275,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,[M-H]-,455052,455054,312.10888,20,20.0,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,4
+neg,val,2293,NEG-C015292,NC(=O)c1cc(S(=O)(=O)Nc2ccc3cc(C4CC4)[nH]c3c2)ccc1O,[M-H]-,207709,207711,370.0867,15,20.0,NC(=O)c1c(O)ccc(S(=O)(=O)Nc2cc3c(cc2)cc(C2CC2)[nH]3)c1,4
+neg,val,2294,NEG-C015301,NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1,[M-H]-,68253,68255,333.08901,9,20.0,NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1,5
+neg,val,2295,NEG-C015308,NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,[M-H]-,167163,167165,294.1248,17,20.0,NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,4
+neg,val,2296,NEG-C015309,NC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1,[M-H]-,116671,116673,340.03975,4,60.0,NC(=O)c1ccc(NC(=O)c2cc3c(ccc([N+](=O)[O-])c3)s2)cc1,4
+neg,val,2297,NEG-C015311,NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1,[M-H]-,273976,273978,362.07018,17,60.0,NC(=O)c1cc2c(cc1)nc(-c1ccc(Oc3ccc(Cl)cc3)cc1)[nH]2,5
+neg,val,2298,NEG-C015313,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,[M-H]-,483390,483392,353.15068,5,30.0,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,7
+neg,val,2299,NEG-C015317,NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1,[M-H]-,121013,121015,281.09317,17,60.0,NC(=O)c1cc(NC(=O)C2COc3ccccc32)ccc1,7
+neg,val,2300,NEG-C015319,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1,[M-H]-,478179,478181,350.09687,8,60.0,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,7
+neg,val,2301,NEG-C015329,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F,[M-H]-,508884,508886,337.02999,18,60.0,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,7
+neg,val,2302,NEG-C015344,NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N,[M-H]-,156463,156465,421.99838,3,60.0,NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1,10
+neg,val,2303,NEG-C015350,NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,[M-H]-,118679,118681,299.04152,25,20.0,NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,7
+neg,val,2304,NEG-C015361,NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1,[M-H]-,384810,384812,458.17531,3,20.0,NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1,0
+neg,val,2305,NEG-C015365,NC(COP(=O)(O)O)C(=O)O,[M-H]-,419407,419409,184.00165,6,60.0,NC(COP(=O)(O)O)C(=O)O,7
+neg,val,2306,NEG-C015373,NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1,[M-H]-,388766,388768,557.21878,59,20.0,NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1,7
+neg,val,2307,NEG-C015378,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,[M-H]-,147034,147036,374.15823,4,20.0,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,4
+neg,val,2308,NEG-C015387,NC(N)=NS(=O)(=O)c1ccc(N)cc1,[M-H]-,558078,558080,213.04517,8,20.0,NC(N)=NS(=O)(=O)c1ccc(N)cc1,9
+neg,val,2309,NEG-C015408,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,[M-H]-,558108,558110,202.08333,36,20.0,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,4
+neg,val,2310,NEG-C015415,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,[M-H]-,511035,511037,264.15176,4,60.0,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,3
+neg,val,2311,NEG-C015419,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,[M-H]-,396607,396609,618.30053,74,20.0,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,4
+neg,val,2312,NEG-C015421,NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[M-H]-,419603,419605,738.36207,5,20.0,NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,1
+neg,val,2313,NEG-C015428,NCCCNCCSP(=O)(O)O,[M-H]-,427041,427043,213.04682,5,15.0,NCCCNCCSP(=O)(O)O,3
+neg,val,2314,NEG-C015432,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,[M-H]-,177215,177217,324.1466,18,20.0,NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1,8
+neg,val,2315,NEG-C015435,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,[M-H]-,409732,409734,593.33694,8,45.0,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,3
+neg,val,2316,NEG-C015442,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,[M-H]-,2428,2430,212.04838,5,20.0,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,3
+neg,val,2317,NEG-C015459,NS(=O)(=O)Cc1noc2ccccc12,[M-H]-,558919,558921,211.01829,13,60.0,NS(=O)(=O)Cc1noc2ccccc12,4
+neg,val,2318,NEG-C015462,NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,[M-H]-,28912,28914,316.05281,19,60.0,NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,7
+neg,val,2319,NEG-C015472,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,[M-H]-,56248,56250,337.00553,17,30.0,NS(=O)(=O)c1c(Cl)ccc(C2(O)NC(=O)c3ccccc32)c1,9
+neg,val,2320,NEG-C015474,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1,[M-H]-,537384,537386,415.05248,28,20.0,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,4
+neg,val,2321,NEG-C015476,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,[M-H]-,502285,502287,377.8949,58,20.0,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,9
+neg,val,2322,NEG-C015479,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,[M-H]-,432787,432789,293.94155,30,45.0,NS(=O)(=O)c1c(Cl)cc2NC=NS(=O)(=O)c2c1,14
+neg,val,2323,NEG-C015495,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,[M-H]-,38285,38287,308.05106,5,20.0,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,7
+neg,val,2324,NEG-C015498,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,[M-H]-,506112,506114,314.06386,13,20.0,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,7
+neg,val,2325,NEG-C015521,N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,[M-H]-,71851,71853,293.1143,7,60.0,N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,4
+neg,val,2326,NEG-C015524,N[C@@H](CCC(=O)O)C(=O)O,[M-H]-,427900,427902,146.04588,5,20.0,N[C@@H](CCC(=O)O)C(=O)O,11
+neg,val,2327,NEG-C015531,N[C@@H](CSCCCO)C(=O)O,[M-H]-,429095,429097,178.05434,8,20.0,N[C@@H](CSCCCO)C(=O)O,8
+neg,val,2328,NEG-C015545,N[C@@H](Cc1cnc[nH]1)C(=O)O,[M-H]-,431021,431023,154.0622,15,30.0,N[C@@H](Cc1cnc[nH]1)C(=O)O,13
+neg,val,2329,NEG-C015548,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,[M-H]-,552949,552951,533.21182,15,20.0,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,2
+neg,val,2330,NEG-C015562,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,[M-H]-,508583,508585,285.19911,3,60.0,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,2
+neg,val,2331,NEG-C015576,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,[M-H]-,485623,485625,407.07388,10,20.0,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,7
+neg,val,2332,NEG-C015579,Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12,[M-H]-,238695,238697,381.06271,4,20.0,Nc1c(C(=O)Nc2cc(F)c(F)cc2)sc2c1ccc(-c1ccncc1)n2,2
+neg,val,2333,NEG-C015580,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,[M-H]-,537289,537291,403.09827,65,20.0,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,4
+neg,val,2334,NEG-C015588,Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O,[M-H]-,274833,274835,472.02787,27,60.0,Nc1c(S(=O)(=O)O)cc(Nc2cc(S(N)(=O)=O)ccc2)c2c1C(=O)c1ccccc1C2=O,15
+neg,val,2335,NEG-C015593,Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O,[M-H]-,55457,55459,312.03116,13,60.0,Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O,7
+neg,val,2336,NEG-C015596,Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1,[M-H]-,306756,306758,361.14701,57,20.0,Nc1c(NC(=O)/C=C/c2cn(C/C=C/c3ccccc3)nc2)ccc(F)c1,4
+neg,val,2337,NEG-C015600,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,[M-H]-,202977,202979,373.08731,7,20.0,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,12
+neg,val,2338,NEG-C015602,Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1,[M-H]-,364992,364994,428.15506,25,20.0,Nc1c(NC(=O)c2cc3c(cc2)nc(N2CCNCC2)cc3)cc(-c2cccs2)cc1,4
+neg,val,2339,NEG-C015628,Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,[M-H]-,200559,200561,317.1044,16,45.0,Nc1cccc(-c2cc3c(ncnc3Oc3cccc(O)c3)[nH]2)c1,4
+neg,val,2340,NEG-C015630,Nc1ccccc1-c1nc2ccccc2[nH]1,[M-H]-,37129,37131,208.08802,4,20.0,Nc1ccccc1-c1nc2ccccc2[nH]1,1
+neg,val,2341,NEG-C015634,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,[M-H]-,349428,349430,395.16258,11,45.0,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1,9
+neg,val,2342,NEG-C015635,Nc1ccccc1S(=O)(=O)O,[M-H]-,430297,430299,172.00739,10,60.0,Nc1ccccc1S(=O)(=O)O,4
+neg,val,2343,NEG-C015636,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1,[M-H]-,436110,436112,278.05475,3,20.0,Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1,12
+neg,val,2344,NEG-C015640,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,[M-H]-,442531,442533,306.04966,10,60.0,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,7
+neg,val,2345,NEG-C015644,Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12,[M-H]-,239930,239932,349.08616,5,60.0,Nc1n[nH]c2c1ccc(-c1cn(Cc3cc(Cl)ccc3)c(=O)cc1)c2,4
+neg,val,2346,NEG-C015646,Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1,[M-H]-,7545,7547,263.9778,6,45.0,Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1,4
+neg,val,2347,NEG-C015652,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,[M-H]-,290910,290912,472.15862,15,45.0,Nc1nc(=O)c2c(NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1,6
+neg,val,2348,NEG-C015658,Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1,[M-H]-,440251,440253,252.07383,21,20.0,Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1,4
+neg,val,2349,NEG-C015661,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,[M-H]-,558256,558258,224.07891,30,45.0,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,12
+neg,val,2350,NEG-C015664,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,[M-H]-,4784,4786,362.05072,9,60.0,Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)cn2,7
+neg,val,2351,NEG-C015671,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,[M-H]-,542627,542629,395.15472,23,20.0,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,4
+neg,val,2352,NEG-C015676,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,[M-H]-,2534,2536,284.08006,9,30.0,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc(F)n1,8
+neg,val,2353,NEG-C015678,Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,[M-H]-,201005,201007,345.11055,6,20.0,Nc1nc(N)c2nc(-c3cc(O)ccc3)c(-c3cc(O)ccc3)nc2n1,4
+neg,val,2354,NEG-C015684,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,[M-H]-,456158,456160,424.04674,3,15.0,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,4
+neg,val,2355,NEG-C015689,Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,[M-H]-,8823,8825,300.01276,20,20.0,Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,12
+neg,val,2356,NEG-C015695,Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12,[M-H]-,374035,374037,487.1358,14,20.0,Nc1c2c(-c3ccc(NC(=O)Nc4cc(F)ccc4)cc3)csc2c(-c2cn(CCO)nc2)cn1,12
+neg,val,2357,NEG-C015705,Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1,[M-H]-,328065,328067,423.10743,37,20.0,Nc1nccc(Oc2cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3cc2)n1,5
+neg,val,2358,NEG-C015709,Nc1ncn(Cc2ccccc2)c2nc(SCCO)nc1-2,[M-H]-,64574,64576,300.09246,3,20.0,Nc1c2nc(SCCO)nc-2n(Cc2ccccc2)cn1,1
+neg,val,2359,NEG-C015716,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,[M-H]-,515058,515060,558.0644,15,45.0,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,12
+neg,val,2360,NEG-C015717,Nc1ncnc2c1ncn2CCC(=O)NC1COc2ccccc2C1,[M-H]-,173305,173307,337.14185,4,15.0,Nc1c2ncn(CCC(=O)NC3COc4ccccc4C3)c2ncn1,7
+neg,val,2361,NEG-C015723,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[M-H]-,5071,5073,426.02214,4,60.0,Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1,4
+neg,val,2362,NEG-C015726,Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12,[M-H]-,20746,20748,243.08,41,60.0,Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12,4
+neg,val,2363,NEG-C015734,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,[M-H]-,427221,427223,259.93761,4,20.0,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,2
+neg,val,2364,NEG-C015736,Nc1nonc1C(=Nc1ccc(F)c(Cl)c1)NO,[M-H]-,444490,444492,270.01995,26,20.0,Nc1nonc1C(=Nc1cc(Cl)c(F)cc1)NO,4
+neg,val,2365,NEG-C015750,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,[M-H]-,521878,521880,319.05427,8,20.0,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,7
+neg,val,2366,NEG-C015754,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,[M-H]-,467686,467688,298.10848,45,60.0,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,7
+neg,val,2367,NEG-C015757,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,[M-H]-,523836,523838,381.08272,5,20.0,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,3
+neg,val,2368,NEG-C015764,O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1,[M-H]-,165802,165804,283.09758,66,20.0,O=C(/C=C/c1cc(O)c(O)cc1)OCCc1ccccc1,7
+neg,val,2369,NEG-C015765,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,232547,232549,415.12459,93,20.0,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,val,2370,NEG-C015775,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,[M-H]-,136431,136433,353.08781,42,30.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,12
+neg,val,2371,NEG-C015784,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,373835,373837,527.08311,62,20.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,7
+neg,val,2372,NEG-C015799,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,[M-H]-,415736,415738,717.14611,47,20.0,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,11
+neg,val,2373,NEG-C015803,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,[M-H]-,534112,534114,295.13397,49,60.0,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,4
+neg,val,2374,NEG-C015808,O=C(/C=C/c1ccc(O)cc1)Nc1ccc(O)cc1C(=O)O,[M-H]-,119703,119705,298.0721,17,20.0,O=C(/C=C/c1ccc(O)cc1)Nc1c(C(=O)O)cc(O)cc1,4
+neg,val,2375,NEG-C015814,O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O,[M-H]-,405395,405397,593.13006,13,60.0,O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2c(O)c3c(cc2)c(=O)cc(-c2cc(O)c(O)cc2)o3)C(O)C(O)C1O,3
+neg,val,2376,NEG-C015828,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)O[C@H](CO)[C@H]1O,[M-H]-,405569,405571,579.1508,20,20.0,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3C(=O)CC(c4ccc(O)cc4)Oc3c2)O[C@H](CO)[C@H]1O,6
+neg,val,2377,NEG-C015831,O=C(/C=C/c1ccc(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,[M-H]-,369175,369177,507.1508,68,20.0,O=C(/C=C/c1ccc(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]12,7
+neg,val,2378,NEG-C015844,O=C(/C=C/c1ccccc1)OC/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)C1CC(=O)OCCc1ccc(O)c(O)c1,[M-H]-,420031,420033,807.25057,51,30.0,O=C(/C=C/c1ccccc1)OC/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2cc(O)c(O)cc2)C1CC(=O)OCCc1cc(O)c(O)cc1,4
+neg,val,2379,NEG-C015848,O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M-H]-,324809,324811,471.1508,4,60.0,O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,4
+neg,val,2380,NEG-C015849,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,[M-H]-,518562,518564,321.09798,15,30.0,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,4
+neg,val,2381,NEG-C015855,O=C(/C=C/c1ccccc1O)c1ccccc1,[M-H]-,84526,84528,223.07645,23,45.0,O=C(/C=C/c1ccccc1O)c1ccccc1,7
+neg,val,2382,NEG-C015862,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1,[M-H]-,211072,211074,373.08637,3,20.0,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1,14
+neg,val,2383,NEG-C015867,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1,[M-H]-,215969,215971,366.11902,19,20.0,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2c(cc(Cl)cc2)[nH]1,7
+neg,val,2384,NEG-C015883,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,[M-H]-,356825,356827,456.14211,15,30.0,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,4
+neg,val,2385,NEG-C015898,O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21,[M-H]-,241796,241798,351.09865,16,60.0,O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21,14
+neg,val,2386,NEG-C015902,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,[M-H]-,485043,485045,370.22485,8,60.0,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,7
+neg,val,2387,NEG-C015915,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,[M-H]-,186167,186169,328.15299,13,20.0,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,4
+neg,val,2388,NEG-C015929,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(OC(F)F)cc1,[M-H]-,304040,304042,396.11652,39,20.0,O=C(CC1Nc2c3c(cccc3ccc2)NC1=O)Nc1ccc(OC(F)F)cc1,4
+neg,val,2389,NEG-C015937,O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12,[M-H]-,377300,377302,445.17037,18,30.0,O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12,4
+neg,val,2390,NEG-C015951,O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1,[M-H]-,95194,95196,307.06774,8,20.0,O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1,0
+neg,val,2391,NEG-C015960,O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1,[M-H]-,143216,143218,283.15643,5,20.0,O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1,7
+neg,val,2392,NEG-C015962,O=C(CCC1CCNC1)Nc1ccc2nc(C3CC3)sc2c1,[M-H]-,184046,184048,314.13326,26,20.0,O=C(CCC1CCNC1)Nc1cc2c(cc1)nc(C1CC1)s2,2
+neg,val,2393,NEG-C015970,O=C(CCCCCCC(=O)NO)NO,[M-H]-,436397,436399,203.10373,13,20.0,O=C(CCCCCCC(=O)NO)NO,4
+neg,val,2394,NEG-C015971,O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO,[M-H]-,413566,413568,717.34831,3,20.0,O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO,6
+neg,val,2395,NEG-C015973,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO,[M-H]-,420005,420007,720.2749,11,20.0,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO,7
+neg,val,2396,NEG-C015974,O=C(CCCCCCC(=O)Nc1ccccc1)NO,[M-H]-,511139,511141,263.14012,29,30.0,O=C(CCCCCCC(=O)Nc1ccccc1)NO,15
+neg,val,2397,NEG-C015976,O=C(CCCCCCCC(=O)NCCO)NCCO,[M-H]-,53908,53910,273.18198,7,20.0,O=C(CCCCCCCC(=O)NCCO)NCCO,4
+neg,val,2398,NEG-C015988,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,[M-H]-,479978,479980,297.14962,12,20.0,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,7
+neg,val,2399,NEG-C015990,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[M-H]-,545173,545175,378.16233,3,45.0,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,3
+neg,val,2400,NEG-C016011,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,[M-H]-,484399,484401,354.18232,51,20.0,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,3
+neg,val,2401,NEG-C016013,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,486878,486880,394.14085,32,20.0,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,7
+neg,val,2402,NEG-C016014,O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1,[M-H]-,243006,243008,399.0688,6,20.0,O=C(CCCn1cccc1)Nc1nc(-c2c(Cl)cc3NC(=O)Cc3c2)cs1,4
+neg,val,2403,NEG-C016020,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1,[M-H]-,201684,201686,375.10743,8,60.0,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1,7
+neg,val,2404,NEG-C016027,O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cccnc1,[M-H]-,318344,318346,379.17757,11,60.0,O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cnccc1,4
+neg,val,2405,NEG-C016039,O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,[M-H]-,223934,223936,346.15724,3,15.0,O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,5
+neg,val,2406,NEG-C016052,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,[M-H]-,311736,311738,438.12415,37,30.0,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,4
+neg,val,2407,NEG-C016058,O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,370456,370458,477.17662,29,20.0,O=C(CCc1cc(O)c(O)cc1)C[C@H](CCc1cc(O)c(O)cc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,4
+neg,val,2408,NEG-C016059,O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,381266,381268,507.18719,22,30.0,O=C(CCc1cc(O)c(O)cc1)C[C@H](CCc1cc(O)c(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,val,2409,NEG-C016062,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,413910,413912,621.23414,11,30.0,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,val,2410,NEG-C016070,O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1,[M-H]-,202923,202925,329.08624,41,20.0,O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1,7
+neg,val,2411,NEG-C016071,O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,334172,334174,377.15068,50,20.0,O=C(CCc1cc2c(cc1)OCC2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4
+neg,val,2412,NEG-C016081,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,[M-H]-,475470,475472,309.17208,7,20.0,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,4
+neg,val,2413,NEG-C016083,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,[M-H]-,478912,478914,325.13578,19,60.0,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,7
+neg,val,2414,NEG-C016086,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br,[M-H]-,122313,122315,345.02441,11,20.0,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br,4
+neg,val,2415,NEG-C016100,O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1,[M-H]-,223821,223823,330.16233,29,20.0,O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1,4
+neg,val,2416,NEG-C016110,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Cl)c1,[M-H]-,158708,158710,326.07018,24,60.0,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cc(Cl)ccc1,4
+neg,val,2417,NEG-C016151,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,[M-H]-,96686,96688,318.09179,24,20.0,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,15
+neg,val,2418,NEG-C016152,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,[M-H]-,240212,240214,316.10915,8,20.0,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,3
+neg,val,2419,NEG-C016155,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,[M-H]-,156956,156958,323.06734,25,20.0,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,4
+neg,val,2420,NEG-C016157,O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1,[M-H]-,293720,293722,395.16595,4,60.0,O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1,3
+neg,val,2421,NEG-C016158,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,[M-H]-,234595,234597,384.20167,13,20.0,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,5
+neg,val,2422,NEG-C016166,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F,[M-H]-,333301,333303,443.12917,36,20.0,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F,7
+neg,val,2423,NEG-C016170,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1,[M-H]-,552473,552475,474.25106,4,45.0,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,4
+neg,val,2424,NEG-C016174,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,[M-H]-,507226,507228,318.08711,21,30.0,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,7
+neg,val,2425,NEG-C016183,O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1,[M-H]-,216439,216441,345.15324,19,20.0,O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1,4
+neg,val,2426,NEG-C016184,O=C(CN1CN(c2ccccc2)c2ncccc2S1(=O)=O)Nc1ccccc1Cl,[M-H]-,276217,276219,427.06371,34,20.0,O=C(CN1CN(c2ccccc2)c2c(cccn2)S1(=O)=O)Nc1ccccc1Cl,4
+neg,val,2427,NEG-C016187,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,[M-H]-,246941,246943,333.1357,12,60.0,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,7
+neg,val,2428,NEG-C016195,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1,[M-H]-,57373,57375,304.04944,27,30.0,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1,7
+neg,val,2429,NEG-C016200,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,[M-H]-,312512,312514,404.15914,20,60.0,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,7
+neg,val,2430,NEG-C016212,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1,[M-H]-,158865,158867,342.04734,28,20.0,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1,7
+neg,val,2431,NEG-C016213,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1,[M-H]-,461970,461972,324.09246,9,30.0,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,7
+neg,val,2432,NEG-C016221,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,[M-H]-,200310,200312,305.09317,6,60.0,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,7
+neg,val,2433,NEG-C016223,O=C(COC1CCCCC1)N1CCc2[nH]cnc2C1c1cccnc1,[M-H]-,264946,264948,339.18265,19,20.0,O=C(COC1CCCCC1)N1CCc2c(nc[nH]2)C1c1cnccc1,7
+neg,val,2434,NEG-C016226,O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,[M-H]-,228000,228002,328.16667,13,20.0,O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,7
+neg,val,2435,NEG-C016230,O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,242945,242947,371.08041,37,20.0,O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,7
+neg,val,2436,NEG-C016242,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2,[M-H]-,82119,82121,337.99924,7,20.0,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2,7
+neg,val,2437,NEG-C016243,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(N2CCCCC2=O)c1,[M-H]-,244657,244659,391.06217,4,20.0,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(N2CCCCC2=O)c1,3
+neg,val,2438,NEG-C016245,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,[M-H]-,348076,348078,435.12742,27,60.0,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,6
+neg,val,2439,NEG-C016249,O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,[M-H]-,362878,362880,387.15143,32,30.0,O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,4
+neg,val,2440,NEG-C016274,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,[M-H]-,542729,542731,419.14463,14,45.0,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,7
+neg,val,2441,NEG-C016277,O=C(COc1ccccc1)NNC(=O)c1ccccc1C(=O)O,[M-H]-,121287,121289,313.083,19,20.0,O=C(COc1ccccc1)NNC(=O)c1ccccc1C(=O)O,4
+neg,val,2442,NEG-C016301,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,[M-H]-,55474,55476,328.02607,19,20.0,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,7
+neg,val,2443,NEG-C016302,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,[M-H]-,157090,157092,327.03327,8,30.0,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,4
+neg,val,2444,NEG-C016311,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,[M-H]-,122594,122596,317.05209,11,15.0,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,7
+neg,val,2445,NEG-C016315,O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1,[M-H]-,252438,252440,371.08934,87,20.0,O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1,4
+neg,val,2446,NEG-C016322,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1,[M-H]-,156556,156558,400.0099,32,20.0,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1,7
+neg,val,2447,NEG-C016331,O=C(CSc1ccccc1)Nc1ccc2scnc2c1,[M-H]-,84246,84248,299.03183,7,20.0,O=C(CSc1ccccc1)Nc1ccc2scnc2c1,3
+neg,val,2448,NEG-C016332,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,[M-H]-,508810,508812,337.99271,18,60.0,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,4
+neg,val,2449,NEG-C016345,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1,[M-H]-,81020,81022,330.01095,8,20.0,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1,4
+neg,val,2450,NEG-C016351,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1,[M-H]-,82013,82015,344.97027,21,20.0,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1,7
+neg,val,2451,NEG-C016356,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,[M-H]-,158849,158851,342.04734,19,60.0,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,7
+neg,val,2452,NEG-C016357,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,[M-H]-,242504,242506,420.03458,43,20.0,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,7
+neg,val,2453,NEG-C016364,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1,[M-H]-,116095,116097,421.93711,25,20.0,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1,7
+neg,val,2454,NEG-C016366,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,[M-H]-,55583,55585,425.94148,10,60.0,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,7
+neg,val,2455,NEG-C016368,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1,[M-H]-,362955,362957,431.13474,27,30.0,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1,7
+neg,val,2456,NEG-C016371,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)c(O)c1,[M-H]-,370689,370691,541.15628,34,30.0,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1cc(O)c(O)cc1,4
+neg,val,2457,NEG-C016375,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,[M-H]-,129266,129268,412.00691,4,60.0,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,9
+neg,val,2458,NEG-C016380,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,[M-H]-,83175,83177,345.06724,42,20.0,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,4
+neg,val,2459,NEG-C016385,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,[M-H]-,472967,472969,321.1357,5,20.0,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,3
+neg,val,2460,NEG-C016394,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,[M-H]-,474810,474812,338.16225,21,45.0,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,7
+neg,val,2461,NEG-C016400,O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1,[M-H]-,119719,119721,342.02475,6,60.0,O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1,4
+neg,val,2462,NEG-C016408,O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1,[M-H]-,94897,94899,379.02337,14,20.0,O=C(Cc1ccc(Br)cc1)NC1CCN(c2nsnc2)CC1,4
+neg,val,2463,NEG-C016409,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cn1,[M-H]-,35618,35620,386.92113,15,30.0,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ncc(Cl)cc1,4
+neg,val,2464,NEG-C016415,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,[M-H]-,528427,528429,327.09058,6,30.0,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,7
+neg,val,2465,NEG-C016439,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,[M-H]-,523648,523650,313.10162,8,60.0,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,7
+neg,val,2466,NEG-C016445,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,[M-H]-,128251,128253,311.11496,9,20.0,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,15
+neg,val,2467,NEG-C016446,O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1,[M-H]-,131273,131275,314.11463,12,20.0,O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1,4
+neg,val,2468,NEG-C016453,O=C(Cc1cccc(Cl)c1)N1CCCC(c2nn[nH]n2)C1,[M-H]-,65392,65394,304.09706,12,30.0,O=C(Cc1cc(Cl)ccc1)N1CCCC(c2n[nH]nn2)C1,7
+neg,val,2469,NEG-C016459,O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1,[M-H]-,82595,82597,301.04525,11,20.0,O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1,15
+neg,val,2470,NEG-C016500,O=C(Cc1cccs1)NCc1cccc(-n2ccc(C(=O)O)n2)c1,[M-H]-,162349,162351,340.07614,56,20.0,O=C(Cc1cccs1)NCc1cc(-n2ccc(C(=O)O)n2)ccc1,4
+neg,val,2471,NEG-C016503,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,[M-H]-,456285,456287,314.04273,14,60.0,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,4
+neg,val,2472,NEG-C016506,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,[M-H]-,513112,513114,312.09246,17,20.0,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,4
+neg,val,2473,NEG-C016522,O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2,[M-H]-,202430,202432,364.08737,5,20.0,O=C(Cc1csc(-c2ncccn2)n1)NCc1cc2c(cc1)NC(=O)C2,4
+neg,val,2474,NEG-C016524,O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O,[M-H]-,142493,142495,319.11219,24,20.0,O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O,4
+neg,val,2475,NEG-C016526,O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1,[M-H]-,85069,85071,368.00328,10,60.0,O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1,7
+neg,val,2476,NEG-C016536,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O,[M-H]-,84344,84346,295.08366,78,20.0,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O,4
+neg,val,2477,NEG-C016541,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,[M-H]-,305670,305672,357.1357,23,60.0,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,4
+neg,val,2478,NEG-C016544,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1,[M-H]-,477880,477882,348.08122,6,20.0,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,4
+neg,val,2479,NEG-C016553,O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)c1ccc(F)cc1,[M-H]-,302589,302591,411.06204,8,20.0,O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)c1ccc(F)cc1,4
+neg,val,2480,NEG-C016557,O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCc2ccc(F)cc21,[M-H]-,156784,156786,356.06882,133,20.0,O=C(Cn1c(=O)oc2c1ccc([N+](=O)[O-])c2)N1CCc2c1cc(F)cc2,4
+neg,val,2481,NEG-C016573,O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F,[M-H]-,241196,241198,385.11177,32,60.0,O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F,7
+neg,val,2482,NEG-C016578,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,[M-H]-,344266,344268,382.21362,12,20.0,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,4
+neg,val,2483,NEG-C016581,O=C(Cn1ccc2ccc(Cl)cc21)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,242840,242842,355.08549,26,30.0,O=C(Cn1ccc2c1cc(Cl)cc2)N[C@@H](Cc1ccccc1)C(=O)O,4
+neg,val,2484,NEG-C016589,O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1,[M-H]-,302528,302530,408.05567,5,45.0,O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1,6
+neg,val,2485,NEG-C016608,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,305763,305765,389.12553,41,30.0,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4
+neg,val,2486,NEG-C016618,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,[M-H]-,532747,532749,418.11325,11,20.0,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,7
+neg,val,2487,NEG-C016621,O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1,[M-H]-,284264,284266,421.1493,10,45.0,O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1,7
+neg,val,2488,NEG-C016628,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,[M-H]-,204612,204614,319.12005,6,20.0,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,4
+neg,val,2489,NEG-C016641,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,[M-H]-,513440,513442,323.13743,23,20.0,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,7
+neg,val,2490,NEG-C016642,O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1,[M-H]-,383353,383355,431.16258,20,60.0,O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ncc(-c2ccccc2)cc1,4
+neg,val,2491,NEG-C016643,O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1,[M-H]-,275314,275316,376.12153,6,60.0,O=C(Cn1nnc2ccccc21)NCc1cc(F)c(Oc2cnccc2)cc1,7
+neg,val,2492,NEG-C016646,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[M-H]-,204889,204891,367.10479,35,60.0,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,4
+neg,val,2493,NEG-C016652,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O,[M-H]-,200282,200284,305.09317,16,60.0,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O,7
+neg,val,2494,NEG-C016668,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,[M-H]-,450952,450954,274.04694,76,20.0,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,9
+neg,val,2495,NEG-C016677,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,[M-H]-,202297,202299,316.12038,8,20.0,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,7
+neg,val,2496,NEG-C016680,O=C(N/N=C/c1ccncc1)c1ccccc1Br,[M-H]-,35657,35659,301.99345,5,20.0,O=C(N/N=C/c1ccncc1)c1ccccc1Br,7
+neg,val,2497,NEG-C016682,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,[M-H]-,82457,82459,329.02693,66,20.0,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,4
+neg,val,2498,NEG-C016683,O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1,[M-H]-,117426,117428,308.09531,34,20.0,O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1,7
+neg,val,2499,NEG-C016697,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,[M-H]-,457249,457251,319.05804,56,30.0,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,7
+neg,val,2500,NEG-C016698,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,[M-H]-,482521,482523,447.03835,24,20.0,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,4
+neg,val,2501,NEG-C016700,O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1,[M-H]-,165413,165415,323.09721,16,20.0,O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1,4
+neg,val,2502,NEG-C016717,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2,[M-H]-,472757,472759,341.1143,26,15.0,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,7
+neg,val,2503,NEG-C016721,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,[M-H]-,551418,551420,450.21984,5,30.0,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,4
+neg,val,2504,NEG-C016725,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1,[M-H]-,482120,482122,364.13028,6,20.0,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,7
+neg,val,2505,NEG-C016730,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,[M-H]-,472991,472993,321.1357,17,45.0,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,4
+neg,val,2506,NEG-C016732,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,[M-H]-,135247,135249,349.08637,66,20.0,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,7
+neg,val,2507,NEG-C016735,O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1,[M-H]-,362430,362432,379.15643,15,30.0,O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1,7
+neg,val,2508,NEG-C016743,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,[M-H]-,510030,510032,271.12005,46,20.0,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,7
+neg,val,2509,NEG-C016744,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1,[M-H]-,362556,362558,407.16258,6,20.0,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1,4
+neg,val,2510,NEG-C016745,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1,[M-H]-,348708,348710,396.1466,23,30.0,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1n[nH]c(-c2ccco2)c1,4
+neg,val,2511,NEG-C016750,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,[M-H]-,216427,216429,345.15324,16,20.0,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,4
+neg,val,2512,NEG-C016754,O=C(NC(c1ccccc1)c1nn[nH]n1)c1ccn(-c2ccc(Cl)cc2Cl)n1,[M-H]-,198665,198667,412.04859,47,20.0,O=C(NC(c1ccccc1)c1n[nH]nn1)c1nn(-c2c(Cl)cc(Cl)cc2)cc1,7
+neg,val,2513,NEG-C016763,O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1,[M-H]-,125067,125069,268.09792,69,20.0,O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2cc1,4
+neg,val,2514,NEG-C016766,O=C(NC1(C(=O)O)CCCC1)c1cc(Cl)ccc1F,[M-H]-,39439,39441,284.04952,13,20.0,O=C(NC1(C(=O)O)CCCC1)c1c(F)ccc(Cl)c1,7
+neg,val,2515,NEG-C016783,O=C(NC1(CO)CCOCC1)c1cccc(N2CCCC2=O)c1,[M-H]-,187051,187053,317.15068,26,20.0,O=C(NC1(CO)CCOCC1)c1cc(N2CCCC2=O)ccc1,4
+neg,val,2516,NEG-C016788,O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O,[M-H]-,37571,37573,260.05645,64,60.0,O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O,4
+neg,val,2517,NEG-C016794,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1,[M-H]-,282993,282995,347.15135,8,20.0,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cnccc2)cc1,4
+neg,val,2518,NEG-C016796,O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1,[M-H]-,378203,378205,432.19288,40,30.0,O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1,4
+neg,val,2519,NEG-C016802,O=C(NC1CC1)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1,[M-H]-,130213,130215,325.11694,36,20.0,O=C(NC1CC1)C1CCCN1C(=O)c1cc(C(F)(F)F)ccc1,4
+neg,val,2520,NEG-C016803,O=C(NC1CC1)c1cc2cc(Br)ccc2[nH]1,[M-H]-,22115,22117,276.9982,45,20.0,O=C(NC1CC1)c1cc2c(ccc(Br)c2)[nH]1,7
+neg,val,2521,NEG-C016809,O=C(NC1CCC(F)(F)CC1)N1CCCS(=O)(=O)CC1,[M-H]-,32484,32486,309.10899,22,20.0,O=C(NC1CCC(F)(F)CC1)N1CCCS(=O)(=O)CC1,7
+neg,val,2522,NEG-C016814,O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1,[M-H]-,134112,134114,328.1166,29,20.0,O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1,7
+neg,val,2523,NEG-C016817,O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl,[M-H]-,182082,182084,319.12188,31,20.0,O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl,5
+neg,val,2524,NEG-C016818,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,[M-H]-,112606,112608,340.13365,23,60.0,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,5
+neg,val,2525,NEG-C016826,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,[M-H]-,545318,545320,396.17289,5,30.0,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,4
+neg,val,2526,NEG-C016828,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1,[M-H]-,547439,547441,392.19797,5,20.0,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,7
+neg,val,2527,NEG-C016835,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1,[M-H]-,315255,315257,403.17512,13,20.0,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1,4
+neg,val,2528,NEG-C016836,O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC=C(c2c[nH]c3ncccc23)CC1,[M-H]-,366338,366340,469.19692,5,20.0,O=C(NC1CCN(c2ncc(C(F)(F)F)cc2)CC1)N1CC=C(c2c[nH]c3c2cccn3)CC1,0
+neg,val,2529,NEG-C016854,O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1,[M-H]-,92271,92273,316.09706,6,20.0,O=C(NC1CCc2c1cccc2Cl)N1CCn2cnnc2C1,7
+neg,val,2530,NEG-C016859,O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1,[M-H]-,101775,101777,337.05571,5,30.0,O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1,4
+neg,val,2531,NEG-C016870,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,[M-H]-,542574,542576,415.11556,3,20.0,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,4
+neg,val,2532,NEG-C016874,O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2,[M-H]-,139476,139478,332.1252,13,45.0,O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2,7
+neg,val,2533,NEG-C016882,O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12,[M-H]-,41775,41777,290.10588,13,45.0,O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12,6
+neg,val,2534,NEG-C016895,O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O,[M-H]-,59253,59255,329.07547,150,20.0,O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O,7
+neg,val,2535,NEG-C016904,O=C(NCC(O)c1ccc(-c2ccco2)cc1)C1CCOCC1,[M-H]-,222905,222907,314.13978,4,30.0,O=C(NCC(O)c1ccc(-c2ccco2)cc1)C1CCOCC1,3
+neg,val,2536,NEG-C016914,O=C(NCC(O)c1cccc2ccccc12)c1cccc(F)c1,[M-H]-,241437,241439,308.10923,16,60.0,O=C(NCC(O)c1cccc2ccccc12)c1cccc(F)c1,7
+neg,val,2537,NEG-C016916,O=C(NCC(O)c1cccs1)c1cccc(C(F)(F)F)c1,[M-H]-,57793,57795,314.04681,11,20.0,O=C(NCC(O)c1cccs1)c1cccc(C(F)(F)F)c1,7
+neg,val,2538,NEG-C016921,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,[M-H]-,305351,305353,329.12955,7,20.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,4
+neg,val,2539,NEG-C016925,O=C(NCC(c1ccco1)c1cccs1)c1ccc(Cl)s1,[M-H]-,83478,83480,335.99252,32,20.0,O=C(NCC(c1ccco1)c1cccs1)c1ccc(Cl)s1,4
+neg,val,2540,NEG-C016939,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,[M-H]-,480191,480193,324.17175,14,20.0,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,4
+neg,val,2541,NEG-C016945,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,[M-H]-,526899,526901,347.2201,6,60.0,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,4
+neg,val,2542,NEG-C016948,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1,[M-H]-,227934,227936,376.11589,4,20.0,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1,4
+neg,val,2543,NEG-C016953,O=C(NCC1(O)CCCc2sccc21)c1ccc(Cl)s1,[M-H]-,60585,60587,326.00817,15,20.0,O=C(NCC1(O)CCCc2sccc21)c1ccc(Cl)s1,7
+neg,val,2544,NEG-C016968,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1,[M-H]-,97835,97837,322.05771,21,30.0,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1,7
+neg,val,2545,NEG-C016973,O=C(NCC1(OCCO)CCSCC1)C1CCOCC1,[M-H]-,79737,79739,302.14315,5,60.0,O=C(NCC1(OCCO)CCSCC1)C1CCOCC1,9
+neg,val,2546,NEG-C016977,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,[M-H]-,469093,469095,299.12236,3,20.0,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,0
+neg,val,2547,NEG-C016988,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,[M-H]-,472392,472394,311.12013,15,20.0,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,4
+neg,val,2548,NEG-C016994,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,[M-H]-,152307,152309,325.18454,6,45.0,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,4
+neg,val,2549,NEG-C017000,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,[M-H]-,513327,513329,271.10882,5,45.0,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,6
+neg,val,2550,NEG-C017006,O=C(NCC1CCCOC1)c1cnc2ccccc2c1C(F)(F)F,[M-H]-,166505,166507,337.11694,32,20.0,O=C(NCC1CCCOC1)c1c(C(F)(F)F)c2ccccc2nc1,4
+neg,val,2551,NEG-C017009,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,[M-H]-,112789,112791,324.12098,3,20.0,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,5
+neg,val,2552,NEG-C017010,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,[M-H]-,450712,450714,342.11047,21,20.0,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,7
+neg,val,2553,NEG-C017022,O=C(NCC1COCCO1)c1cccc(Nc2nccs2)c1,[M-H]-,96656,96658,318.09179,17,45.0,O=C(NCC1COCCO1)c1cc(Nc2nccs2)ccc1,4
+neg,val,2554,NEG-C017025,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,[M-H]-,509901,509903,313.10054,13,20.0,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,4
+neg,val,2555,NEG-C017027,O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1,[M-H]-,215488,215490,328.10129,6,30.0,O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1,3
+neg,val,2556,NEG-C017036,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,[M-H]-,513584,513586,307.08549,15,20.0,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,4
+neg,val,2557,NEG-C017038,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,[M-H]-,466320,466322,312.08775,9,60.0,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,7
+neg,val,2558,NEG-C017043,O=C(NCCC1(O)CCC1)Nc1cccc2c1CCO2,[M-H]-,105748,105750,275.14012,14,15.0,O=C(NCCC1(O)CCC1)Nc1c2CCOc2ccc1,4
+neg,val,2559,NEG-C017067,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,[M-H]-,538898,538900,318.16119,7,20.0,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,4
+neg,val,2560,NEG-C017068,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,[M-H]-,479131,479133,304.14554,7,20.0,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,4
+neg,val,2561,NEG-C017070,O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12,[M-H]-,275042,275044,491.04483,3,20.0,O=C(NCCCn1ccnc1)c1c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2nc1,1
+neg,val,2562,NEG-C017080,O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1,[M-H]-,170843,170845,396.1289,30,20.0,O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1,4
+neg,val,2563,NEG-C017087,O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1,[M-H]-,122563,122565,333.06476,9,30.0,O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1,4
+neg,val,2564,NEG-C017097,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,[M-H]-,204629,204631,319.12005,4,20.0,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,7
+neg,val,2565,NEG-C017099,O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1,[M-H]-,103862,103864,300.1466,6,20.0,O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1,15
+neg,val,2566,NEG-C017102,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,[M-H]-,520695,520697,313.17823,35,20.0,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,12
+neg,val,2567,NEG-C017108,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F,[M-H]-,348436,348438,427.1275,18,30.0,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F,7
+neg,val,2568,NEG-C017111,O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1,[M-H]-,83154,83156,391.01365,49,15.0,O=C(NCCS(=O)(=O)c1ncc(C(F)(F)F)cc1)c1ccc(Cl)cc1,3
+neg,val,2569,NEG-C017113,O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1,[M-H]-,92655,92657,342.08934,17,45.0,O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1,7
+neg,val,2570,NEG-C017127,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,[M-H]-,373696,373698,391.15643,3,60.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,4
+neg,val,2571,NEG-C017136,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,[M-H]-,164354,164356,324.12661,8,30.0,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,7
+neg,val,2572,NEG-C017141,O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1,[M-H]-,313285,313287,429.09482,12,60.0,O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1,7
+neg,val,2573,NEG-C017145,O=C(NCCc1cccc(F)c1F)c1cc(=O)[nH]c2c1CCCC2,[M-H]-,209212,209214,331.12636,11,60.0,O=C(NCCc1c(F)c(F)ccc1)c1cc(=O)[nH]c2c1CCCC2,6
+neg,val,2574,NEG-C017159,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,[M-H]-,510073,510075,271.12005,43,20.0,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,7
+neg,val,2575,NEG-C017163,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,[M-H]-,208124,208126,346.14218,24,15.0,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,4
+neg,val,2576,NEG-C017177,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,[M-H]-,466981,466983,307.12005,18,60.0,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,7
+neg,val,2577,NEG-C017182,O=C(NCCn1ccnc1)N1CCCC(CO)C1,[M-H]-,32548,32550,251.15135,5,30.0,O=C(NCCn1ccnc1)N1CCCC(CO)C1,3
+neg,val,2578,NEG-C017190,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,[M-H]-,477784,477786,414.02589,15,20.0,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,4
+neg,val,2579,NEG-C017194,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,[M-H]-,61032,61034,328.07369,5,30.0,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,7
+neg,val,2580,NEG-C017196,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,[M-H]-,348039,348041,446.10254,3,20.0,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,0
+neg,val,2581,NEG-C017197,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,[M-H]-,549605,549607,446.231,4,20.0,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,1
+neg,val,2582,NEG-C017199,O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12,[M-H]-,202385,202387,332.1153,17,60.0,O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12,7
+neg,val,2583,NEG-C017211,O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1,[M-H]-,35682,35684,317.98836,10,20.0,O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1,4
+neg,val,2584,NEG-C017220,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,[M-H]-,198949,198951,345.08564,11,20.0,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,7
+neg,val,2585,NEG-C017221,O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12,[M-H]-,240251,240253,316.10915,7,20.0,O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12,7
+neg,val,2586,NEG-C017235,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,[M-H]-,544453,544455,411.06726,23,30.0,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,7
+neg,val,2587,NEG-C017237,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,[M-H]-,248118,248120,386.11894,10,20.0,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,3
+neg,val,2588,NEG-C017240,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1,[M-H]-,266568,266570,347.17764,31,20.0,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1,4
+neg,val,2589,NEG-C017264,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,[M-H]-,281537,281539,412.11819,5,20.0,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,2
+neg,val,2590,NEG-C017280,O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12,[M-H]-,305580,305582,341.14078,5,30.0,O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12,5
+neg,val,2591,NEG-C017282,O=C(NCc1ccccc1)c1c[nH]c2ncccc12,[M-H]-,86008,86010,250.09859,6,20.0,O=C(NCc1ccccc1)c1c[nH]c2c1cccn2,4
+neg,val,2592,NEG-C017286,O=C(NCc1ccccc1)c1cnnc(-c2ccccc2)c1,[M-H]-,201994,201996,288.11424,24,20.0,O=C(NCc1ccccc1)c1cc(-c2ccccc2)nnc1,7
+neg,val,2593,NEG-C017295,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,[M-H]-,506783,506785,284.07891,9,30.0,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,4
+neg,val,2594,NEG-C017300,O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O,[M-H]-,117010,117012,312.05453,22,20.0,O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O,5
+neg,val,2595,NEG-C017304,O=C(NCc1cccnc1-n1ccnc1)Nc1cccc(C(=O)NC2CC2)c1,[M-H]-,283601,283603,375.1575,9,20.0,O=C(NCc1c(-n2ccnc2)nccc1)Nc1cccc(C(=O)NC2CC2)c1,4
+neg,val,2596,NEG-C017308,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,[M-H]-,303249,303251,429.04814,4,20.0,O=C(NCc1ccco1)c1cc2c(cc1)SCC(=O)N2Cc1c(F)cccc1Cl,3
+neg,val,2597,NEG-C017315,O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1,[M-H]-,165401,165403,323.09721,3,60.0,O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1,4
+neg,val,2598,NEG-C017343,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1,[M-H]-,478750,478752,374.13217,28,30.0,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,7
+neg,val,2599,NEG-C017348,O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1,[M-H]-,287790,287792,365.16192,4,30.0,O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1,4
+neg,val,2600,NEG-C017352,O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1,[M-H]-,157859,157861,377.06894,9,60.0,O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1,7
+neg,val,2601,NEG-C017362,O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,[M-H]-,102557,102559,317.15316,8,60.0,O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,7
+neg,val,2602,NEG-C017366,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,[M-H]-,98485,98487,318.11271,7,60.0,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,7
+neg,val,2603,NEG-C017388,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,[M-H]-,274755,274757,328.10915,26,60.0,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,7
+neg,val,2604,NEG-C017395,O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1,[M-H]-,251489,251491,424.06271,16,30.0,O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1,7
+neg,val,2605,NEG-C017402,O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1,[M-H]-,174931,174933,329.14193,64,45.0,O=C(NO)c1cnc(NC2(c3cc(F)ccc3)CCCCC2)nc1,4
+neg,val,2606,NEG-C017406,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,[M-H]-,158615,158617,476.96838,19,30.0,O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1,7
+neg,val,2607,NEG-C017417,O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1,[M-H]-,51604,51606,311.11834,47,20.0,O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1,4
+neg,val,2608,NEG-C017423,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,[M-H]-,15556,15558,306.02085,9,20.0,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,3
+neg,val,2609,NEG-C017435,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1,[M-H]-,530872,530874,377.11767,82,20.0,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,4
+neg,val,2610,NEG-C017440,O=C(NS(=O)(=O)c1ccsc1)C1CCCC(F)(F)C1,[M-H]-,14240,14242,308.02322,9,45.0,O=C(NS(=O)(=O)c1cscc1)C1CCCC(F)(F)C1,4
+neg,val,2611,NEG-C017448,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,[M-H]-,378280,378282,448.18779,9,60.0,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,7
+neg,val,2612,NEG-C017453,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,[M-H]-,378239,378241,432.19288,10,20.0,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,7
+neg,val,2613,NEG-C017465,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1,[M-H]-,264932,264934,339.18265,32,20.0,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc(C2CCC2)cc1,4
+neg,val,2614,NEG-C017473,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,[M-H]-,398011,398013,549.15147,7,30.0,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)cccc2O)c(O)c1)c1ccc(O)cc1,7
+neg,val,2615,NEG-C017481,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,[M-H]-,554796,554798,587.29068,6,60.0,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,3
+neg,val,2616,NEG-C017486,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,[M-H]-,408163,408165,618.13885,5,60.0,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,4
+neg,val,2617,NEG-C017489,O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1,[M-H]-,129653,129655,319.06774,3,20.0,O=C(N[C@H]1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2,2
+neg,val,2618,NEG-C017491,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,[M-H]-,153625,153627,354.1493,3,60.0,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,7
+neg,val,2619,NEG-C017506,O=C(Nc1cc(-c2ccsc2)no1)c1ccc(F)c(F)c1,[M-H]-,80219,80221,305.02018,28,30.0,O=C(Nc1cc(-c2cscc2)no1)c1cc(F)c(F)cc1,15
+neg,val,2620,NEG-C017514,O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1,[M-H]-,71183,71185,328.13907,3,20.0,O=C(Nc1ncnc(C(F)(F)F)c1)N1CCN(C2CCC2)CC1,4
+neg,val,2621,NEG-C017518,O=C(Nc1cc(C2CCCC2)[nH]n1)C1CC(=O)N(c2ccccc2)C1,[M-H]-,259869,259871,337.167,20,30.0,O=C(Nc1n[nH]c(C2CCCC2)c1)C1CC(=O)N(c2ccccc2)C1,7
+neg,val,2622,NEG-C017522,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,[M-H]-,508625,508627,346.9318,7,20.0,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,5
+neg,val,2623,NEG-C017527,O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1,[M-H]-,156012,156014,321.05486,14,45.0,O=C(Nc1cc(Cl)cc2c1[nH]c1c2ccnc1)c1cnccc1,4
+neg,val,2624,NEG-C017529,O=C(Nc1cc(Cl)ccc1Cl)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,[M-H]-,166023,166025,412.02949,14,30.0,O=C(Nc1c(Cl)ccc(Cl)c1)c1c2CCCc2nn1C1CCS(=O)(=O)C1,4
+neg,val,2625,NEG-C017530,O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl,[M-H]-,80422,80424,362.99204,21,60.0,O=C(Nc1c(O)ccc(Cl)c1)Nc1c(Cl)ccc(C(F)(F)F)c1,4
+neg,val,2626,NEG-C017534,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1,[M-H]-,123232,123234,335.11252,57,20.0,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2c(F)cccn2)CC1,7
+neg,val,2627,NEG-C017553,O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1,[M-H]-,200968,200970,329.11563,9,20.0,O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1,7
+neg,val,2628,NEG-C017557,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,[M-H]-,198045,198047,417.05918,51,20.0,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1c(F)cncc1,7
+neg,val,2629,NEG-C017563,O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1,[M-H]-,275015,275017,520.91756,4,60.0,O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NCc2ccccc2)c(Br)cc1,3
+neg,val,2630,NEG-C017566,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,[M-H]-,540503,540505,327.2078,29,20.0,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,4
+neg,val,2631,NEG-C017583,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,[M-H]-,478894,478896,325.13578,24,20.0,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,7
+neg,val,2632,NEG-C017592,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2,[M-H]-,81065,81067,318.01747,9,30.0,O=C(Nc1cc(C(=O)O)c(Cl)cc1)c1cc2c(cc1)OCO2,4
+neg,val,2633,NEG-C017601,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,[M-H]-,165998,166000,461.02588,12,20.0,O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1,4
+neg,val,2634,NEG-C017606,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1,[M-H]-,11229,11231,253.03854,11,60.0,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1,7
+neg,val,2635,NEG-C017624,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1,[M-H]-,203058,203060,324.09091,6,30.0,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1,4
+neg,val,2636,NEG-C017626,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,[M-H]-,203079,203081,324.09091,8,20.0,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,7
+neg,val,2637,NEG-C017629,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,[M-H]-,55975,55977,344.99926,6,30.0,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,5
+neg,val,2638,NEG-C017630,O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1,[M-H]-,115654,115656,382.03912,19,60.0,O=C(Nc1cc(C(F)(F)F)c(F)cc1)Nc1nnc(-c2ccncc2)s1,6
+neg,val,2639,NEG-C017632,O=C(Nc1ccc(F)c(F)c1)C1(c2cccs2)CCCC1,[M-H]-,123040,123042,306.07697,11,20.0,O=C(Nc1ccc(F)c(F)c1)C1(c2cccs2)CCCC1,5
+neg,val,2640,NEG-C017634,O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2,[M-H]-,174383,174385,323.13767,12,20.0,O=C(Nc1c(F)c(F)c(F)cc1)NC12CC3CC(CC(C3)C1)C2,4
+neg,val,2641,NEG-C017636,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,[M-H]-,472446,472448,371.09835,12,20.0,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,7
+neg,val,2642,NEG-C017642,O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,[M-H]-,347533,347535,532.07353,6,15.0,O=C(Nc1c(F)cc(F)cc1)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,7
+neg,val,2643,NEG-C017648,O=C(Nc1ccc(I)cc1)c1cccs1,[M-H]-,20167,20169,327.92986,9,60.0,O=C(Nc1ccc(I)cc1)c1cccs1,7
+neg,val,2644,NEG-C017653,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,[M-H]-,528626,528628,397.08392,12,20.0,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,7
+neg,val,2645,NEG-C017660,O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1,[M-H]-,261750,261752,308.17684,4,20.0,O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1,0
+neg,val,2646,NEG-C017666,O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1,[M-H]-,43044,43046,254.09981,29,20.0,O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1,7
+neg,val,2647,NEG-C017670,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,[M-H]-,132587,132589,302.08564,4,20.0,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,0
+neg,val,2648,NEG-C017671,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,[M-H]-,325956,325958,397.23575,7,30.0,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,4
+neg,val,2649,NEG-C017679,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1,[M-H]-,127269,127271,315.08089,15,20.0,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1,7
+neg,val,2650,NEG-C017685,O=C(Nc1ccc(SCCN2CCCC2)nn1)c1cccc(F)c1,[M-H]-,175089,175091,345.11908,11,20.0,O=C(Nc1nnc(SCCN2CCCC2)cc1)c1cc(F)ccc1,4
+neg,val,2651,NEG-C017686,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,[M-H]-,453003,453005,324.97884,10,60.0,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,15
+neg,val,2652,NEG-C017706,O=C(Nc1ccc2c(c1)COC2=O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,[M-H]-,198183,198185,418.05195,9,60.0,O=C(Nc1cc2c(cc1)C(=O)OC2)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,4
+neg,val,2653,NEG-C017729,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,[M-H]-,537081,537083,313.09825,12,60.0,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,4
+neg,val,2654,NEG-C017730,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1,[M-H]-,486248,486250,387.1575,44,45.0,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,7
+neg,val,2655,NEG-C017736,O=C(Nc1ccc2nsnc2c1)c1coc2ccccc2c1=O,[M-H]-,155585,155587,322.02919,15,60.0,O=C(Nc1ccc2nsnc2c1)c1coc2ccccc2c1=O,7
+neg,val,2656,NEG-C017753,O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,[M-H]-,254672,254674,435.03835,14,60.0,O=C(Nc1cc(Br)ccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1,7
+neg,val,2657,NEG-C017767,O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1,[M-H]-,161361,161363,325.08616,12,30.0,O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1,4
+neg,val,2658,NEG-C017768,O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,[M-H]-,89392,89394,305.05209,4,20.0,O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,4
+neg,val,2659,NEG-C017770,O=C(Nc1cccc(Cl)c1)NC1(c2nn[nH]n2)CCC1,[M-H]-,25127,25129,291.07666,17,20.0,O=C(Nc1cc(Cl)ccc1)NC1(c2n[nH]nn2)CCC1,4
+neg,val,2660,NEG-C017778,O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2,[M-H]-,180692,180694,295.15643,39,20.0,O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2,4
+neg,val,2661,NEG-C017780,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,[M-H]-,391756,391758,465.20445,59,20.0,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,4
+neg,val,2662,NEG-C017785,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,[M-H]-,201640,201642,347.10129,26,60.0,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,6
+neg,val,2663,NEG-C017786,O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl,[M-H]-,208865,208867,342.10148,6,60.0,O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl,7
+neg,val,2664,NEG-C017788,O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1,[M-H]-,58595,58597,382.97066,27,20.0,O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1,4
+neg,val,2665,NEG-C017793,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,[M-H]-,240905,240907,336.09091,6,30.0,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,4
+neg,val,2666,NEG-C017800,O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)C1CCCC1,[M-H]-,284782,284784,334.1561,9,45.0,O=C(Nc1cc(OCc2cn3ccccc3n2)ccc1)C1CCCC1,4
+neg,val,2667,NEG-C017802,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,[M-H]-,256579,256581,402.11292,16,45.0,O=C(Nc1cc([N+](=O)[O-])ccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1,7
+neg,val,2668,NEG-C017826,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,[M-H]-,248225,248227,341.10623,5,20.0,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,5
+neg,val,2669,NEG-C017832,O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccc3nncn3c2)c1,[M-H]-,274913,274915,356.1153,31,60.0,O=C(Nc1ccccc1)c1cc(C(=O)Nc2cn3cnnc3cc2)ccc1,7
+neg,val,2670,NEG-C017845,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1,[M-H]-,159679,159681,325.06524,13,20.0,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1,7
+neg,val,2671,NEG-C017857,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1,[M-H]-,462081,462083,356.10321,12,15.0,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,7
+neg,val,2672,NEG-C017862,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,[M-H]-,540532,540534,327.2078,9,60.0,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,7
+neg,val,2673,NEG-C017863,O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1,[M-H]-,200609,200611,317.1044,14,60.0,O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1,7
+neg,val,2674,NEG-C017865,O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1,[M-H]-,200573,200575,317.1044,21,20.0,O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1,7
+neg,val,2675,NEG-C017866,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1,[M-H]-,521746,521748,306.08841,38,45.0,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,7
+neg,val,2676,NEG-C017872,O=C(Nc1cccn2nnnc12)c1cc2ccccc2c(=O)s1,[M-H]-,115690,115692,322.04042,4,20.0,O=C(Nc1cccn2nnnc12)c1cc2ccccc2c(=O)s1,3
+neg,val,2677,NEG-C017873,O=C(Nc1cccnc1)C1CC(c2ccc(F)cc2)=NO1,[M-H]-,83711,83713,284.08408,11,30.0,O=C(Nc1cnccc1)C1CC(c2ccc(F)cc2)=NO1,4
+neg,val,2678,NEG-C017874,O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,[M-H]-,364414,364416,455.17003,8,60.0,O=C(Nc1cnccc1)N1CCC(Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,7
+neg,val,2679,NEG-C017879,O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,[M-H]-,155825,155827,385.99459,25,45.0,O=C(Nc1cnccc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,4
+neg,val,2680,NEG-C017883,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,[M-H]-,175912,175914,344.10744,28,60.0,O=C(Nc1cnccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1,7
+neg,val,2681,NEG-C017884,O=C(Nc1cccnc1)c1cccs1,[M-H]-,8545,8547,203.02846,8,30.0,O=C(Nc1cnccc1)c1cccs1,4
+neg,val,2682,NEG-C017906,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,[M-H]-,175176,175178,280.14554,20,30.0,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,4
+neg,val,2683,NEG-C017921,O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1,[M-H]-,125452,125454,300.09091,43,20.0,O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1,5
+neg,val,2684,NEG-C017923,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1,[M-H]-,80888,80890,341.98836,9,20.0,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1,7
+neg,val,2685,NEG-C017934,O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1,[M-H]-,252505,252507,323.14012,14,60.0,O=C(Nc1cc2c(CCOC2)nc1)c1cccc(C2CCOC2)c1,4
+neg,val,2686,NEG-C017948,O=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O,[M-H]-,89907,89909,339.10743,10,60.0,O=C(Nc1cn(CC(F)(F)F)nc1)N[C@H]1c2ccccc2C[C@H]1O,7
+neg,val,2687,NEG-C017952,O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2,[M-H]-,176420,176422,328.13028,30,20.0,O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2,3
+neg,val,2688,NEG-C017956,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2,[M-H]-,462619,462621,297.1357,39,20.0,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,4
+neg,val,2689,NEG-C017958,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F,[M-H]-,517573,517575,375.14989,8,60.0,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,7
+neg,val,2690,NEG-C017962,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,[M-H]-,403139,403141,647.14381,77,20.0,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1,9
+neg,val,2691,NEG-C017963,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,[M-H]-,80379,80381,346.94954,6,60.0,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,5
+neg,val,2692,NEG-C017967,O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccn(C(F)F)n1,[M-H]-,54319,54321,338.03289,54,20.0,O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1nn(C(F)F)cc1,7
+neg,val,2693,NEG-C017969,O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1,[M-H]-,328385,328387,419.07072,13,20.0,O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1,4
+neg,val,2694,NEG-C017975,O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl,[M-H]-,81039,81041,314.01603,9,45.0,O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl,7
+neg,val,2695,NEG-C017983,O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1,[M-H]-,279262,279264,429.07936,80,20.0,O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1,5
+neg,val,2696,NEG-C017985,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,[M-H]-,352177,352179,437.1453,11,20.0,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,3
+neg,val,2697,NEG-C017997,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,[M-H]-,521478,521480,341.0157,9,45.0,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,5
+neg,val,2698,NEG-C018001,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1,[M-H]-,477517,477519,360.02708,62,20.0,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,7
+neg,val,2699,NEG-C018002,O=C(Nc1nc2ccccc2[nH]1)c1cccc(-n2cccc2)c1,[M-H]-,200485,200487,301.10949,3,20.0,O=C(Nc1nc2ccccc2[nH]1)c1cc(-n2cccc2)ccc1,1
+neg,val,2700,NEG-C018010,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1,[M-H]-,513306,513308,320.08745,16,45.0,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,4
+neg,val,2701,NEG-C018012,O=C(Nc1ncc(Cl)cc1Cl)c1oc(C2CC2)nc1C(F)F,[M-H]-,54543,54545,345.99671,43,20.0,O=C(Nc1c(Cl)cc(Cl)cn1)c1c(C(F)F)nc(C2CC2)o1,4
+neg,val,2702,NEG-C018018,O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1,[M-H]-,57284,57286,320.0266,13,20.0,O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1,7
+neg,val,2703,NEG-C018019,O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O,[M-H]-,54046,54048,320.97423,15,60.0,O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O,7
+neg,val,2704,NEG-C018023,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,[M-H]-,203956,203958,323.08597,5,20.0,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,2
+neg,val,2705,NEG-C018029,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,[M-H]-,3145,3147,309.06385,19,20.0,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,7
+neg,val,2706,NEG-C018030,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,[M-H]-,92187,92189,320.06299,21,20.0,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,4
+neg,val,2707,NEG-C018032,O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1,[M-H]-,135500,135502,329.10777,6,20.0,O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1,2
+neg,val,2708,NEG-C018033,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,[M-H]-,467782,467784,379.10458,28,30.0,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,15
+neg,val,2709,NEG-C018038,O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl,[M-H]-,115719,115721,443.94519,42,20.0,O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl,6
+neg,val,2710,NEG-C018046,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,[M-H]-,481859,481861,317.12955,10,20.0,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,4
+neg,val,2711,NEG-C018054,O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1,[M-H]-,198154,198156,373.99924,7,20.0,O=C(O)/C(=C/c1c(C(=O)O)[nH]c2c1c(Cl)cc(Cl)c2)c1ccccc1,4
+neg,val,2712,NEG-C018070,O=C(O)/C=C/c1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)O,[M-H]-,201113,201115,357.06159,11,15.0,O=C(O)/C=C/c1c(/C(=C\c2cc(O)c(O)cc2)C(=O)O)c(O)c(O)cc1,4
+neg,val,2713,NEG-C018072,O=C(O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,[M-H]-,101753,101755,341.08781,80,20.0,O=C(O)/C=C/c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1,4
+neg,val,2714,NEG-C018079,O=C(O)/C=C\C(=O)O,[M-H]-,556780,556782,115.00368,11,20.0,O=C(O)/C=C\C(=O)O,2
+neg,val,2715,NEG-C018083,O=C(O)C(=O)Cc1ccccc1,[M-H]-,445897,445899,163.04007,5,20.0,O=C(O)C(=O)Cc1ccccc1,3
+neg,val,2716,NEG-C018090,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,[M-H]-,454856,454858,345.06813,31,60.0,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,7
+neg,val,2717,NEG-C018092,O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1,[M-H]-,230636,230638,299.1765,8,20.0,O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1,7
+neg,val,2718,NEG-C018097,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,[M-H]-,215601,215603,312.12413,30,15.0,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,7
+neg,val,2719,NEG-C018105,O=C(O)C(F)(F)c1cccc(Cl)c1,[M-H]-,502227,502229,204.98734,6,20.0,O=C(O)C(F)(F)c1cc(Cl)ccc1,5
+neg,val,2720,NEG-C018113,O=C(O)C(O)=Cc1ccc(O)cc1,[M-H]-,445938,445940,179.03498,9,15.0,O=C(O)C(O)=Cc1ccc(O)cc1,3
+neg,val,2721,NEG-C018117,O=C(O)C(O)CC1CCCCC1,[M-H]-,443226,443228,171.10267,12,45.0,O=C(O)C(O)CC1CCCCC1,7
+neg,val,2722,NEG-C018119,O=C(O)C(O)Cc1c(F)cccc1Cl,[M-H]-,445032,445034,217.00732,22,20.0,O=C(O)C(O)Cc1c(F)cccc1Cl,7
+neg,val,2723,NEG-C018122,O=C(O)C(O)Cc1cccc(C(F)(F)F)c1,[M-H]-,9053,9055,233.0431,15,30.0,O=C(O)C(O)Cc1cc(C(F)(F)F)ccc1,7
+neg,val,2724,NEG-C018124,O=C(O)C(O)Cc1ccccc1,[M-H]-,439751,439753,165.05572,15,20.0,O=C(O)C(O)Cc1ccccc1,4
+neg,val,2725,NEG-C018160,O=C(O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCC1,[M-H]-,2450,2452,307.98235,7,30.0,O=C(O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCC1,4
+neg,val,2726,NEG-C018164,O=C(O)C1(O)CCCN(S(=O)(=O)c2ccccc2Cl)C1,[M-H]-,26396,26398,318.02085,25,20.0,O=C(O)C1(O)CCCN(S(=O)(=O)c2ccccc2Cl)C1,7
+neg,val,2727,NEG-C018168,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,[M-H]-,431833,431835,191.05611,14,60.0,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,9
+neg,val,2728,NEG-C018181,O=C(O)C1(c2cccc(C(F)(F)F)c2)CCOCC1,[M-H]-,40070,40072,273.0744,12,15.0,O=C(O)C1(c2cc(C(F)(F)F)ccc2)CCOCC1,7
+neg,val,2729,NEG-C018186,O=C(O)C1(c2ccccc2O)CC1,[M-H]-,782,784,177.05572,4,20.0,O=C(O)C1(c2ccccc2O)CC1,2
+neg,val,2730,NEG-C018194,O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2,[M-H]-,61160,61162,284.09039,13,30.0,O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2,4
+neg,val,2731,NEG-C018199,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]2[C@@H]1C=C[C@]2(O)CO,[M-H]-,149952,149954,389.10894,39,30.0,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]2[C@@H]1C=C[C@]2(O)CO,4
+neg,val,2732,NEG-C018220,O=C(O)C1C2CCCC2CN1S(=O)(=O)c1cccc(Cl)c1F,[M-H]-,62932,62934,346.03216,7,30.0,O=C(O)C1C2CCCC2CN1S(=O)(=O)c1c(F)c(Cl)ccc1,7
+neg,val,2733,NEG-C018221,O=C(O)C1C2CS(=O)(=O)CC21,[M-H]-,430830,430832,175.00705,5,60.0,O=C(O)C1C2CS(=O)(=O)CC21,4
+neg,val,2734,NEG-C018227,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,[M-H]-,449257,449259,252.0433,25,20.0,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,11
+neg,val,2735,NEG-C018237,O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1,[M-H]-,10299,10301,238.02765,11,20.0,O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1,7
+neg,val,2736,NEG-C018242,O=C(O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1,[M-H]-,64788,64790,244.09792,13,20.0,O=C(O)C1CC(=O)N(c2cc3c(cc2)CCC3)C1,7
+neg,val,2737,NEG-C018247,O=C(O)C1CC(=O)N(c2ccccc2Cl)C1,[M-H]-,10309,10311,238.02765,22,20.0,O=C(O)C1CC(=O)N(c2ccccc2Cl)C1,7
+neg,val,2738,NEG-C018254,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,[M-H]-,449357,449359,252.06776,12,20.0,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,7
+neg,val,2739,NEG-C018265,O=C(O)C1CC1C(=O)NC1CCc2c(Cl)cccc21,[M-H]-,60610,60612,278.05894,20,30.0,O=C(O)C1CC1C(=O)NC1CCc2c1cccc2Cl,7
+neg,val,2740,NEG-C018274,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1,[M-H]-,217884,217886,327.13503,16,60.0,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1,7
+neg,val,2741,NEG-C018280,O=C(O)C1CCC(NC(=O)C2CC=CC2)C1,[M-H]-,30822,30824,222.11357,16,20.0,O=C(O)C1CCC(NC(=O)C2CC=CC2)C1,7
+neg,val,2742,NEG-C018285,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,[M-H]-,52537,52539,254.13978,14,20.0,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,7
+neg,val,2743,NEG-C018296,O=C(O)C1CCCCN1C(=O)C1CCCO1,[M-H]-,18344,18346,226.10848,5,60.0,O=C(O)C1CCCCN1C(=O)C1CCCO1,7
+neg,val,2744,NEG-C018303,O=C(O)C1CCCCN1Cc1ccc(F)cc1,[M-H]-,45269,45271,236.10923,5,60.0,O=C(O)C1CCCCN1Cc1ccc(F)cc1,4
+neg,val,2745,NEG-C018304,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,[M-H]-,519112,519114,299.15135,10,20.0,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,3
+neg,val,2746,NEG-C018327,O=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1,[M-H]-,14204,14206,272.08522,40,20.0,O=C(O)C1CCCN(C(=O)c2cn(C(F)F)nc2)C1,4
+neg,val,2747,NEG-C018336,O=C(O)C1CCCN(c2ncnc3sccc23)C1,[M-H]-,25510,25512,262.06557,4,60.0,O=C(O)C1CCCN(c2c3ccsc3ncn2)C1,7
+neg,val,2748,NEG-C018341,O=C(O)C1CCCN1C(=O)Nc1ccccc1,[M-H]-,450075,450077,233.09317,9,60.0,O=C(O)C1CCCN1C(=O)Nc1ccccc1,4
+neg,val,2749,NEG-C018346,O=C(O)C1CCCN1C(=O)c1ccccc1O,[M-H]-,449633,449635,234.07718,25,20.0,O=C(O)C1CCCN1C(=O)c1ccccc1O,7
+neg,val,2750,NEG-C018348,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1,[M-H]-,451451,451453,262.09973,22,60.0,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,7
+neg,val,2751,NEG-C018350,O=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,[M-H]-,23681,23683,322.03664,16,30.0,O=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,7
+neg,val,2752,NEG-C018361,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1,[M-H]-,453927,453929,388.06967,65,20.0,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,4
+neg,val,2753,NEG-C018365,O=C(O)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1,[M-H]-,39412,39414,284.04952,9,20.0,O=C(O)C1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1,5
+neg,val,2754,NEG-C018367,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,[M-H]-,41346,41348,266.05894,12,20.0,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,6
+neg,val,2755,NEG-C018369,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,[M-H]-,264477,264479,359.16125,38,20.0,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,7
+neg,val,2756,NEG-C018370,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,[M-H]-,523433,523435,314.1034,11,20.0,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,4
+neg,val,2757,NEG-C018395,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,[M-H]-,449130,449132,280.02852,32,20.0,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,4
+neg,val,2758,NEG-C018415,O=C(O)C1CCn2cncc2C1,[M-H]-,434862,434864,165.06695,5,20.0,O=C(O)C1CCn2cncc2C1,7
+neg,val,2759,NEG-C018419,O=C(O)C1CN(C(=O)OCc2ccccc2)CCO1,[M-H]-,44700,44702,264.08775,11,30.0,O=C(O)C1CN(C(=O)OCc2ccccc2)CCO1,7
+neg,val,2760,NEG-C018422,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F,[M-H]-,451246,451248,344.05221,32,30.0,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,7
+neg,val,2761,NEG-C018440,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,[M-H]-,23970,23972,268.04492,19,60.0,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,7
+neg,val,2762,NEG-C018443,O=C(O)C1Cc2cc(Cl)ccc2O1,[M-H]-,559619,559621,197.0011,11,30.0,O=C(O)C1Cc2c(ccc(Cl)c2)O1,7
+neg,val,2763,NEG-C018445,O=C(O)C1Cc2ccc(OC(F)F)cc2O1,[M-H]-,447554,447556,229.03179,27,60.0,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,7
+neg,val,2764,NEG-C018457,O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,[M-H]-,279199,279201,369.10114,23,20.0,O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,4
+neg,val,2765,NEG-C018458,O=C(O)CC(CNC(=O)OCc1ccccc1)c1ccc(Cl)cc1,[M-H]-,209133,209135,346.08516,30,15.0,O=C(O)CC(CNC(=O)OCc1ccccc1)c1ccc(Cl)cc1,7
+neg,val,2766,NEG-C018460,O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1,[M-H]-,71558,71560,261.12447,15,60.0,O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1,7
+neg,val,2767,NEG-C018464,O=C(O)CC(NC(=O)c1ccncc1)c1ccc(F)cc1F,[M-H]-,83495,83497,305.07432,6,60.0,O=C(O)CC(NC(=O)c1ccncc1)c1c(F)cc(F)cc1,7
+neg,val,2768,NEG-C018476,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1,[M-H]-,453942,453944,300.0853,10,30.0,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,7
+neg,val,2769,NEG-C018488,O=C(O)CC1CC(c2ccccc2)=NO1,[M-H]-,12236,12238,204.06662,19,15.0,O=C(O)CC1CC(c2ccccc2)=NO1,4
+neg,val,2770,NEG-C018489,O=C(O)CC1CCC(=O)N1,[M-H]-,501016,501018,142.05097,3,20.0,O=C(O)CC1CCC(=O)N1,0
+neg,val,2771,NEG-C018493,O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2,[M-H]-,261172,261174,404.12458,3,20.0,O=C(O)CC1CCC2(CC1)CCN(c1c(Cl)ccc(OC(F)(F)F)c1)CC2,1
+neg,val,2772,NEG-C018494,O=C(O)CC1CCCC(=O)N1,[M-H]-,431435,431437,156.06662,12,20.0,O=C(O)CC1CCCC(=O)N1,4
+neg,val,2773,NEG-C018498,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,[M-H]-,507742,507744,316.04158,24,60.0,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,4
+neg,val,2774,NEG-C018505,O=C(O)CC1CCCN1C(=O)Cc1ccsc1,[M-H]-,28415,28417,252.06999,8,15.0,O=C(O)CC1CCCN1C(=O)Cc1cscc1,4
+neg,val,2775,NEG-C018508,O=C(O)CC1CCCS(=O)(=O)C1,[M-H]-,431825,431827,191.03835,17,20.0,O=C(O)CC1CCCS(=O)(=O)C1,7
+neg,val,2776,NEG-C018513,O=C(O)CC1CCN(C(=O)CCc2ccsc2)CC1,[M-H]-,74603,74605,280.10129,51,20.0,O=C(O)CC1CCN(C(=O)CCc2cscc2)CC1,4
+neg,val,2777,NEG-C018514,O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1,[M-H]-,47718,47720,266.08564,10,20.0,O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1,4
+neg,val,2778,NEG-C018519,O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1,[M-H]-,93642,93644,287.10373,7,60.0,O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1,7
+neg,val,2779,NEG-C018522,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,[M-H]-,140952,140954,304.11905,17,30.0,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,7
+neg,val,2780,NEG-C018526,O=C(O)CC1COCCN1C(=O)c1cccs1,[M-H]-,15167,15169,254.04925,7,60.0,O=C(O)CC1COCCN1C(=O)c1cccs1,4
+neg,val,2781,NEG-C018528,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,[M-H]-,450382,450384,284.05982,24,60.0,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,4
+neg,val,2782,NEG-C018531,O=C(O)CC1CSc2ccccc2O1,[M-H]-,885,887,209.02779,4,20.0,O=C(O)CC1CSc2ccccc2O1,4
+neg,val,2783,NEG-C018533,O=C(O)CC1OCc2cc(Cl)ccc21,[M-H]-,8951,8953,211.01675,12,15.0,O=C(O)CC1OCc2c1ccc(Cl)c2,3
+neg,val,2784,NEG-C018538,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12,[M-H]-,529310,529312,337.13061,3,60.0,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,4
+neg,val,2785,NEG-C018541,O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12,[M-H]-,36363,36365,320.98803,16,20.0,O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12,4
+neg,val,2786,NEG-C018542,O=C(O)CCC(=O)Nc1ccc(Br)cn1,[M-H]-,445943,445945,270.97238,5,15.0,O=C(O)CCC(=O)Nc1ncc(Br)cc1,4
+neg,val,2787,NEG-C018561,O=C(O)CCC1C(=O)Nc2ccccc21,[M-H]-,12027,12029,204.06662,19,20.0,O=C(O)CCC1C(=O)Nc2ccccc21,4
+neg,val,2788,NEG-C018578,O=C(O)CCCC(=O)C(=O)O,[M-H]-,430837,430839,159.0299,13,20.0,O=C(O)CCCC(=O)C(=O)O,4
+neg,val,2789,NEG-C018587,O=C(O)CCCCCCCC(=O)O,[M-H]-,443231,443233,187.09758,8,60.0,O=C(O)CCCCCCCC(=O)O,15
+neg,val,2790,NEG-C018604,O=C(O)CCCCNC(=O)C1CCc2ncncc2C1,[M-H]-,73631,73633,276.13537,8,45.0,O=C(O)CCCCNC(=O)C1CCc2ncncc2C1,7
+neg,val,2791,NEG-C018612,O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1,[M-H]-,102207,102209,314.12094,16,45.0,O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1,7
+neg,val,2792,NEG-C018614,O=C(O)CCCNC(=O)c1ccc2c(c1)CCC(=O)N2,[M-H]-,66649,66651,275.10373,12,20.0,O=C(O)CCCNC(=O)c1cc2c(cc1)NC(=O)CC2,7
+neg,val,2793,NEG-C018625,O=C(O)CCN(CC1CCCO1)C(=O)c1cnn2cccc(Cl)c12,[M-H]-,133382,133384,350.09131,10,30.0,O=C(O)CCN(CC1CCCO1)C(=O)c1c2c(Cl)cccn2nc1,4
+neg,val,2794,NEG-C018635,O=C(O)CCN1c2ccccc2Sc2ccccc21,[M-H]-,86354,86356,270.05942,5,20.0,O=C(O)CCN1c2ccccc2Sc2ccccc21,4
+neg,val,2795,NEG-C018642,O=C(O)CCNC(=O)c1ccc2c(c1)OCC(=O)N2,[M-H]-,24560,24562,263.06734,24,30.0,O=C(O)CCNC(=O)c1cc2c(cc1)NC(=O)CO2,4
+neg,val,2796,NEG-C018650,O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2ccnc3cc(Cl)ccc23)cc1,[M-H]-,401850,401852,518.10207,14,20.0,O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2c3ccc(Cl)cc3ncc2)cc1,4
+neg,val,2797,NEG-C018660,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,[M-H]-,450926,450928,299.98359,52,20.0,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,4
+neg,val,2798,NEG-C018673,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,514529,514531,343.10346,44,20.0,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,7
+neg,val,2799,NEG-C018681,O=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1,[M-H]-,19973,19975,274.01551,6,60.0,O=C(O)CCc1nc2c(ccc(C(F)(F)F)c2)s1,7
+neg,val,2800,NEG-C018688,O=C(O)CCn1c(=O)oc2ccccc21,[M-H]-,9983,9985,206.04588,55,20.0,O=C(O)CCn1c(=O)oc2ccccc21,7
+neg,val,2801,NEG-C018694,O=C(O)CCn1ccc2cc(Cl)ccc21,[M-H]-,10261,10263,222.03273,9,15.0,O=C(O)CCn1ccc2cc(Cl)ccc21,4
+neg,val,2802,NEG-C018699,O=C(O)CCn1ccnc1,[M-H]-,430376,430378,139.0513,4,15.0,O=C(O)CCn1ccnc1,3
+neg,val,2803,NEG-C018709,O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O,[M-H]-,337385,337387,475.13582,48,30.0,O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O,7
+neg,val,2804,NEG-C018711,O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O,[M-H]-,27916,27918,280.0939,97,20.0,O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O,4
+neg,val,2805,NEG-C018712,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,[M-H]-,5332,5334,291.08339,10,60.0,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,8
+neg,val,2806,NEG-C018722,O=C(O)CN1C(=O)Cc2ccccc21,[M-H]-,9789,9791,190.05097,13,30.0,O=C(O)CN1C(=O)Cc2ccccc21,4
+neg,val,2807,NEG-C018728,O=C(O)CN1CCC(c2ccccc2)NC1=O,[M-H]-,449929,449931,233.09317,17,30.0,O=C(O)CN1CCC(c2ccccc2)NC1=O,3
+neg,val,2808,NEG-C018732,O=C(O)CN1N=C(C(F)(F)F)CC1=O,[M-H]-,429634,429636,209.01795,23,60.0,O=C(O)CN1N=C(C(F)(F)F)CC1=O,7
+neg,val,2809,NEG-C018738,O=C(O)CNC(=O)C1CCCC1,[M-H]-,501653,501655,170.08227,15,20.0,O=C(O)CNC(=O)C1CCCC1,3
+neg,val,2810,NEG-C018740,O=C(O)CNC(=O)C1CCOCC1,[M-H]-,436020,436022,186.07718,11,20.0,O=C(O)CNC(=O)C1CCOCC1,4
+neg,val,2811,NEG-C018744,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,[M-H]-,11531,11533,253.06301,84,20.0,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,4
+neg,val,2812,NEG-C018749,O=C(O)CNC(=O)NC1CCCCC1,[M-H]-,559266,559268,199.10882,15,20.0,O=C(O)CNC(=O)NC1CCCCC1,7
+neg,val,2813,NEG-C018753,O=C(O)CNC(=O)[C@@H]1CCCN1,[M-H]-,431730,431732,171.07752,7,20.0,O=C(O)CNC(=O)[C@@H]1CCCN1,5
+neg,val,2814,NEG-C018754,O=C(O)CNC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12,[M-H]-,362114,362116,400.11905,32,20.0,O=C(O)CNC(=O)c1c(-c2ccccc2)oc2c1cc(OCc1ccccc1)cc2,4
+neg,val,2815,NEG-C018755,O=C(O)CNC(=O)c1c(=O)cc(CCc2ccccc2)n2[nH]cnc12,[M-H]-,165318,165320,339.10988,52,20.0,O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O,12
+neg,val,2816,NEG-C018759,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,[M-H]-,127757,127759,331.09356,33,20.0,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,4
+neg,val,2817,NEG-C018771,O=C(O)CNC(=O)c1cccc(F)c1,[M-H]-,559962,559964,196.04155,22,30.0,O=C(O)CNC(=O)c1cc(F)ccc1,4
+neg,val,2818,NEG-C018777,O=C(O)CNC(=O)c1cccnc1,[M-H]-,438337,438339,179.04622,10,30.0,O=C(O)CNC(=O)c1cnccc1,12
+neg,val,2819,NEG-C018789,O=C(O)CNc1cccc(F)c1,[M-H]-,502300,502302,168.04663,3,20.0,O=C(O)CNc1cc(F)ccc1,4
+neg,val,2820,NEG-C018795,O=C(O)CNc1ncnc2ccccc12,[M-H]-,9285,9287,202.0622,9,20.0,O=C(O)CNc1ncnc2ccccc12,4
+neg,val,2821,NEG-C018796,O=C(O)CNc1ncnc2sc3c(c12)CCCC3,[M-H]-,25502,25504,262.06557,36,60.0,O=C(O)CNc1c2c3c(CCCC3)sc2ncn1,7
+neg,val,2822,NEG-C018800,O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1,[M-H]-,355531,355533,430.14267,23,20.0,O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1,4
+neg,val,2823,NEG-C018807,O=C(O)COc1ccc(Cl)cc1CO,[M-H]-,446050,446052,215.01166,12,15.0,O=C(O)COc1c(CO)cc(Cl)cc1,4
+neg,val,2824,NEG-C018824,O=C(O)CSc1nnc(-c2ccc(Cl)cc2)o1,[M-H]-,6804,6806,268.97931,17,15.0,O=C(O)CSc1nnc(-c2ccc(Cl)cc2)o1,4
+neg,val,2825,NEG-C018831,O=C(O)C[C@@H](O)C(=O)O,[M-H]-,424746,424748,133.01425,17,20.0,O=C(O)C[C@@H](O)C(=O)O,4
+neg,val,2826,NEG-C018832,O=C(O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c4c2[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3,[M-H]-,419974,419976,953.09017,23,30.0,O=C(O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c4c2[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3,4
+neg,val,2827,NEG-C018837,O=C(O)C[C@@H]1COc2cc(O)ccc21,[M-H]-,956,958,193.05063,17,20.0,O=C(O)C[C@@H]1COc2cc(O)ccc21,4
+neg,val,2828,NEG-C018849,O=C(O)C[C@H]1COc2cc(O)ccc21,[M-H]-,951,953,193.05063,15,20.0,O=C(O)C[C@H]1COc2cc(O)ccc21,4
+neg,val,2829,NEG-C018852,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,[M-H]-,537832,537834,417.08272,15,30.0,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,7
+neg,val,2830,NEG-C018859,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,[M-H]-,448700,448702,235.05244,3,60.0,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,4
+neg,val,2831,NEG-C018862,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,[M-H]-,80285,80287,746.65287,3,20.0,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,2
+neg,val,2832,NEG-C018865,O=C(O)Cc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,72813,72815,329.08781,14,20.0,O=C(O)Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1,4
+neg,val,2833,NEG-C018867,O=C(O)Cc1ccc(=O)[nH]c1,[M-H]-,433375,433377,152.03532,14,20.0,O=C(O)Cc1c[nH]c(=O)cc1,2
+neg,val,2834,NEG-C018868,O=C(O)Cc1ccc(C(F)(F)F)cc1,[M-H]-,444588,444590,203.03254,4,15.0,O=C(O)Cc1ccc(C(F)(F)F)cc1,3
+neg,val,2835,NEG-C018875,O=C(O)Cc1ccc(OCc2ccccc2)c(O)c1,[M-H]-,88783,88785,257.08193,14,20.0,O=C(O)Cc1ccc(OCc2ccccc2)c(O)c1,4
+neg,val,2836,NEG-C018886,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,[M-H]-,56144,56146,294.00941,3,60.0,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,31
+neg,val,2837,NEG-C018887,O=C(O)Cc1ccccc1O,[M-H]-,438539,438541,151.04007,16,20.0,O=C(O)Cc1ccccc1O,4
+neg,val,2838,NEG-C018890,O=C(O)Cc1cn([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)c2ccccc12,[M-H]-,344874,344876,498.1617,74,20.0,O=C(O)Cc1cn([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)c2ccccc12,4
+neg,val,2839,NEG-C018898,O=C(O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1,[M-H]-,34625,34627,286.01551,16,15.0,O=C(O)Cc1csc(-c2cc(C(F)(F)F)ccc2)n1,4
+neg,val,2840,NEG-C018904,O=C(O)Cn1[nH]c2ccccc2c1=O,[M-H]-,445698,445700,191.04622,18,60.0,O=C(O)Cn1[nH]c2ccccc2c1=O,7
+neg,val,2841,NEG-C018908,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,[M-H]-,6839,6841,243.03869,14,20.0,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,7
+neg,val,2842,NEG-C018924,O=C(O)Cn1ccc(=O)c2ccccc21,[M-H]-,21056,21058,202.05097,10,60.0,O=C(O)Cn1ccc(=O)c2ccccc21,4
+neg,val,2843,NEG-C018948,O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1,[M-H]-,445029,445031,267.01536,35,15.0,O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1,7
+neg,val,2844,NEG-C018950,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2,[M-H]-,1242,1244,247.06999,21,20.0,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2,7
+neg,val,2845,NEG-C018958,O=C(O)Cn1nnnc1C1CC1,[M-H]-,430799,430801,167.05745,11,15.0,O=C(O)Cn1nnnc1C1CC1,4
+neg,val,2846,NEG-C018963,O=C(O)[C@@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1,[M-H]-,383898,383900,424.16667,11,30.0,O=C(O)[C@@H](Cc1ccccc1)Nc1ncnc(-c2ccc(OCc3ccccc3)cc2)c1,4
+neg,val,2847,NEG-C018970,O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1,[M-H]-,40839,40841,262.0721,38,30.0,O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1,4
+neg,val,2848,NEG-C018974,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1,[M-H]-,45704,45706,263.10373,12,20.0,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1,4
+neg,val,2849,NEG-C018983,O=C(O)[C@@H]1CNC(=O)N1C(=O)OCc1ccccc1,[M-H]-,24568,24570,263.06734,4,20.0,O=C(O)[C@@H]1CNC(=O)N1C(=O)OCc1ccccc1,4
+neg,val,2850,NEG-C018985,O=C(O)[C@@H]1C[C@@H]1c1nc(C(F)(F)F)no1,[M-H]-,432459,432461,221.01795,55,20.0,O=C(O)[C@@H]1C[C@@H]1c1nc(C(F)(F)F)no1,7
+neg,val,2851,NEG-C019002,O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O,[M-H]-,239506,239508,333.08808,6,60.0,O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O,4
+neg,val,2852,NEG-C019018,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,[M-H]-,33814,33816,357.10385,13,20.0,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,4
+neg,val,2853,NEG-C019019,O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[M-H]-,432008,432010,225.06159,40,20.0,O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,7
+neg,val,2854,NEG-C019027,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21,[M-H]-,507595,507597,296.04206,21,60.0,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,7
+neg,val,2855,NEG-C019039,O=C(O)[C@H]1C[C@@H](O)CN1,[M-H]-,427885,427887,130.05097,17,20.0,O=C(O)[C@H]1C[C@@H](O)CN1,4
+neg,val,2856,NEG-C019043,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,428629,428631,193.03538,26,20.0,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,4
+neg,val,2857,NEG-C019052,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,305973,305975,461.07255,71,60.0,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4cc(O)c(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,15
+neg,val,2858,NEG-C019053,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,305872,305874,445.07763,75,20.0,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,12
+neg,val,2859,NEG-C019055,O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,305946,305948,461.07255,4,20.0,O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,4
+neg,val,2860,NEG-C019057,O=C(O)[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1,[M-H]-,44711,44713,264.08775,21,30.0,O=C(O)[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1,7
+neg,val,2861,NEG-C019075,O=C(O)c1c(F)cccc1-n1cccn1,[M-H]-,6928,6930,205.04188,16,20.0,O=C(O)c1c(-n2cccn2)cccc1F,4
+neg,val,2862,NEG-C019079,O=C(O)c1c(O)cc(=O)n2c1CCC2,[M-H]-,446639,446641,194.04588,11,30.0,O=C(O)c1c2CCCn2c(=O)cc1O,4
+neg,val,2863,NEG-C019084,O=C(O)c1c[nH]c(=O)c2ccccc12,[M-H]-,7326,7328,188.03532,23,20.0,O=C(O)c1c[nH]c(=O)c2ccccc12,4
+neg,val,2864,NEG-C019089,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,[M-H]-,54356,54358,239.04622,9,20.0,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,4
+neg,val,2865,NEG-C019092,O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,[M-H]-,241063,241065,340.07459,5,45.0,O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,4
+neg,val,2866,NEG-C019100,O=C(O)c1c[nH]c2cccnc12,[M-H]-,437431,437433,161.03565,13,20.0,O=C(O)c1c[nH]c2cccnc12,7
+neg,val,2867,NEG-C019106,O=C(O)c1c[nH]ncc1=O,[M-H]-,427295,427297,139.01492,13,30.0,O=C(O)c1c[nH]ncc1=O,7
+neg,val,2868,NEG-C019109,O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12,[M-H]-,273528,273530,343.07243,20,20.0,O=C(O)c1cc(-c2nc3ccccc3c(C(=O)O)c2)nc2ccccc12,17
+neg,val,2869,NEG-C019110,O=C(O)c1cc(-c2cc(F)ccc2F)no1,[M-H]-,6214,6216,224.01647,19,20.0,O=C(O)c1cc(-c2c(F)ccc(F)c2)no1,7
+neg,val,2870,NEG-C019119,O=C(O)c1cc(-c2ccccc2)n[nH]1,[M-H]-,8040,8042,187.0513,9,15.0,O=C(O)c1cc(-c2ccccc2)n[nH]1,4
+neg,val,2871,NEG-C019126,O=C(O)c1cc(-c2ccccn2)ccc1Cl,[M-H]-,34562,34564,232.01708,8,20.0,O=C(O)c1c(Cl)ccc(-c2ccccn2)c1,2
+neg,val,2872,NEG-C019131,O=C(O)c1cc(-c2cccs2)[nH]n1,[M-H]-,558746,558748,193.00772,80,20.0,O=C(O)c1n[nH]c(-c2cccs2)c1,7
+neg,val,2873,NEG-C019133,O=C(O)c1cc(-n2ccnc2)ccc1O,[M-H]-,8356,8358,203.04622,23,20.0,O=C(O)c1c(O)ccc(-n2ccnc2)c1,4
+neg,val,2874,NEG-C019138,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1,[M-H]-,447389,447391,222.98036,12,15.0,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,4
+neg,val,2875,NEG-C019144,O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1,[M-H]-,8397,8399,203.04622,9,20.0,O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1,4
+neg,val,2876,NEG-C019154,O=C(O)c1cc(C(F)(F)F)ns1,[M-H]-,427074,427076,195.96856,6,60.0,O=C(O)c1cc(C(F)(F)F)ns1,4
+neg,val,2877,NEG-C019161,O=C(O)c1cc(C2CCN(C(=O)C3CC3)CC2)[nH]n1,[M-H]-,46945,46947,262.11971,9,30.0,O=C(O)c1n[nH]c(C2CCN(C(=O)C3CC3)CC2)c1,7
+neg,val,2878,NEG-C019164,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,[M-H]-,39338,39340,300.01997,31,20.0,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,4
+neg,val,2879,NEG-C019180,O=C(O)c1cc(F)cc(OC(F)F)c1,[M-H]-,436892,436894,205.0118,19,20.0,O=C(O)c1cc(OC(F)F)cc(F)c1,7
+neg,val,2880,NEG-C019198,O=C(O)c1cc(N2CCNC2=O)ccc1F,[M-H]-,9082,9084,223.05244,6,15.0,O=C(O)c1c(F)ccc(N2CCNC2=O)c1,4
+neg,val,2881,NEG-C019202,O=C(O)c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O,[M-H]-,115453,115455,382.03197,21,30.0,O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1,7
+neg,val,2882,NEG-C019206,O=C(O)c1cc(Nc2ccnc(Nc3ccccc3)n2)ccc1O,[M-H]-,522028,522030,321.09931,5,20.0,O=C(O)c1c(O)ccc(Nc2nc(Nc3ccccc3)ncc2)c1,0
+neg,val,2883,NEG-C019211,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,[M-H]-,115485,115487,283.02481,18,20.0,O=C(O)c1cc2c(C(=O)c3c(cccc3O)C2=O)c(O)c1,15
+neg,val,2884,NEG-C019216,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,523843,523845,381.08272,28,30.0,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
+neg,val,2885,NEG-C019218,O=C(O)c1cc(O)c2ccsc2c1,[M-H]-,444405,444407,192.99649,22,20.0,O=C(O)c1cc(O)c2ccsc2c1,7
+neg,val,2886,NEG-C019221,O=C(O)c1cc(O)cc(O)c1,[M-H]-,433031,433033,153.01933,5,30.0,O=C(O)c1cc(O)cc(O)c1,4
+neg,val,2887,NEG-C019229,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CC2)cs1,[M-H]-,91769,91771,336.03697,60,20.0,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CC2)cs1,7
+neg,val,2888,NEG-C019231,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)cs1,[M-H]-,4085,4087,274.02132,40,20.0,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)cs1,4
+neg,val,2889,NEG-C019243,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1,[M-H]-,532559,532561,486.96945,15,15.0,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,7
+neg,val,2890,NEG-C019251,O=C(O)c1cc2c([nH]c1=O)CCC2,[M-H]-,446520,446522,178.05097,32,20.0,O=C(O)c1cc2c(CCC2)[nH]c1=O,7
+neg,val,2891,NEG-C019260,O=C(O)c1cc2cc[nH]c(=O)c2s1,[M-H]-,437171,437173,193.99174,3,20.0,O=C(O)c1cc2c(s1)c(=O)[nH]cc2,4
+neg,val,2892,NEG-C019265,O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1,[M-H]-,444343,444345,205.02548,12,20.0,O=C(O)c1cc2c([nH]1)c([N+](=O)[O-])ccc2,4
+neg,val,2893,NEG-C019270,O=C(O)c1cc2ccccc2n1Cc1ccncc1,[M-H]-,83935,83937,251.0826,21,60.0,O=C(O)c1cc2ccccc2n1Cc1ccncc1,4
+neg,val,2894,NEG-C019286,O=C(O)c1ccc(-c2ccc(Cl)cc2)s1,[M-H]-,19578,19580,236.97825,25,20.0,O=C(O)c1ccc(-c2ccc(Cl)cc2)s1,9
+neg,val,2895,NEG-C019292,O=C(O)c1ccc(-c2ccccn2)[nH]c1=O,[M-H]-,20198,20200,215.04622,16,20.0,O=C(O)c1ccc(-c2ccccn2)[nH]c1=O,4
+neg,val,2896,NEG-C019304,O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O,[M-H]-,347588,347590,432.07566,13,20.0,O=C(O)c1c(O)cc(-c2c3ncccn3c(C(=O)c3c(C4CC4)cccc3Cl)n2)cc1,4
+neg,val,2897,NEG-C019312,O=C(O)c1ccc(-n2cnc3ccccc32)nc1,[M-H]-,54938,54940,238.0622,11,60.0,O=C(O)c1cnc(-n2cnc3ccccc32)cc1,7
+neg,val,2898,NEG-C019314,O=C(O)c1ccc(-n2cnnc2)cc1,[M-H]-,559665,559667,188.04655,7,60.0,O=C(O)c1ccc(-n2cnnc2)cc1,7
+neg,val,2899,NEG-C019319,O=C(O)c1ccc(=O)[nH]n1,[M-H]-,427257,427259,139.01492,10,60.0,O=C(O)c1n[nH]c(=O)cc1,4
+neg,val,2900,NEG-C019338,O=C(O)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)s1,[M-H]-,35596,35598,309.98494,27,60.0,O=C(O)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)s1,7
+neg,val,2901,NEG-C019340,O=C(O)c1ccc(C(=O)O)cc1,[M-H]-,437765,437767,165.01933,6,60.0,O=C(O)c1ccc(C(=O)O)cc1,4
+neg,val,2902,NEG-C019341,O=C(O)c1ccc(C(=O)O)o1,[M-H]-,429520,429522,154.9986,4,60.0,O=C(O)c1ccc(C(=O)O)o1,4
+neg,val,2903,NEG-C019347,O=C(O)c1ccc(C(F)(F)F)s1,[M-H]-,500943,500945,194.97331,15,20.0,O=C(O)c1ccc(C(F)(F)F)s1,4
+neg,val,2904,NEG-C019366,O=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1,[M-H]-,34609,34611,279.98407,6,60.0,O=C(O)c1cc(NC(=O)c2cccs2)c(Cl)cc1,7
+neg,val,2905,NEG-C019372,O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1,[M-H]-,348749,348751,412.14151,16,20.0,O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1,4
+neg,val,2906,NEG-C019373,O=C(O)c1ccc(Cn2cc(Cl)cn2)o1,[M-H]-,444505,444507,225.00724,19,20.0,O=C(O)c1ccc(Cn2cc(Cl)cn2)o1,4
+neg,val,2907,NEG-C019382,O=C(O)c1ccc(F)cc1C(F)(F)F,[M-H]-,436707,436709,207.00747,96,20.0,O=C(O)c1c(C(F)(F)F)cc(F)cc1,7
+neg,val,2908,NEG-C019384,O=C(O)c1ccc(F)s1,[M-H]-,427214,427216,144.9765,10,20.0,O=C(O)c1ccc(F)s1,8
+neg,val,2909,NEG-C019394,O=C(O)c1ccc(NS(=O)(=O)c2cnn(C3CCOC3)c2)cc1,[M-H]-,64418,64420,336.06597,136,20.0,O=C(O)c1ccc(NS(=O)(=O)c2cn(C3CCOC3)nc2)cc1,7
+neg,val,2910,NEG-C019397,O=C(O)c1ccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1,[M-H]-,200752,200754,349.09423,19,60.0,O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2)cc1,4
+neg,val,2911,NEG-C019401,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,[M-H]-,200758,200760,349.09423,13,30.0,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,4
+neg,val,2912,NEG-C019404,O=C(O)c1ccc(O)c(O)c1O,[M-H]-,433070,433072,169.01425,34,60.0,O=C(O)c1c(O)c(O)c(O)cc1,7
+neg,val,2913,NEG-C019414,O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1,[M-H]-,88037,88039,285.08808,25,20.0,O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1,7
+neg,val,2914,NEG-C019420,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,[M-H]-,450146,450148,253.054,15,20.0,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,7
+neg,val,2915,NEG-C019423,O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1,[M-H]-,15197,15199,254.04925,8,20.0,O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1,7
+neg,val,2916,NEG-C019432,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,[M-H]-,36005,36007,309.99463,7,20.0,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,7
+neg,val,2917,NEG-C019439,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,[M-H]-,61619,61621,257.09317,35,20.0,O=C(O)c1cc2c(cc1)c(=O)n1CCCCCc1n2,3
+neg,val,2918,NEG-C019442,O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,[M-H]-,302489,302491,375.05103,67,20.0,O=C(O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2,9
+neg,val,2919,NEG-C019443,O=C(O)c1ccc2c(c1)CCCS2(=O)=O,[M-H]-,990,992,225.0227,8,30.0,O=C(O)c1cc2c(cc1)S(=O)(=O)CCC2,7
+neg,val,2920,NEG-C019444,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)CCC(F)(F)F,[M-H]-,23670,23672,322.03664,35,60.0,O=C(O)c1cc2c(cc1)N(S(=O)(=O)CCC(F)(F)F)CC2,7
+neg,val,2921,NEG-C019445,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1,[M-H]-,22724,22726,292.03975,45,20.0,O=C(O)c1cc2c(cc1)N(S(=O)(=O)c1cnc[nH]1)CC2,7
+neg,val,2922,NEG-C019452,O=C(O)c1ccc2cccnc2c1O,[M-H]-,7356,7358,188.03532,9,30.0,O=C(O)c1c(O)c2ncccc2cc1,7
+neg,val,2923,NEG-C019460,O=C(O)c1ccc2nc(C(F)(F)F)cn2c1,[M-H]-,443866,443868,229.02304,37,60.0,O=C(O)c1cn2cc(C(F)(F)F)nc2cc1,7
+neg,val,2924,NEG-C019463,O=C(O)c1ccc2nc(C3CC3)cn2c1,[M-H]-,503561,503563,201.06695,34,20.0,O=C(O)c1cn2cc(C3CC3)nc2cc1,4
+neg,val,2925,NEG-C019484,O=C(O)c1cccc(C(=O)N2CCCC2)n1,[M-H]-,13263,13265,219.07752,8,20.0,O=C(O)c1cccc(C(=O)N2CCCC2)n1,2
+neg,val,2926,NEG-C019490,O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,[M-H]-,282573,282575,351.13503,13,20.0,O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,7
+neg,val,2927,NEG-C019491,O=C(O)c1cccc(C(F)(F)F)c1,[M-H]-,502234,502236,189.01689,15,20.0,O=C(O)c1cc(C(F)(F)F)ccc1,7
+neg,val,2928,NEG-C019492,O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1,[M-H]-,47971,47973,282.08055,23,60.0,O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1,4
+neg,val,2929,NEG-C019501,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,[M-H]-,453488,453490,255.07752,3,60.0,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,4
+neg,val,2930,NEG-C019505,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,[M-H]-,450378,450380,284.05982,31,30.0,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,7
+neg,val,2931,NEG-C019511,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,[M-H]-,449646,449648,234.07718,12,20.0,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,7
+neg,val,2932,NEG-C019514,O=C(O)c1cccc(NC(=O)c2cccnc2)c1,[M-H]-,451009,451011,241.06187,10,30.0,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,7
+neg,val,2933,NEG-C019515,O=C(O)c1cccc(NC(=O)c2ccco2)c1,[M-H]-,506581,506583,230.04588,39,20.0,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,7
+neg,val,2934,NEG-C019520,O=C(O)c1cccc(Nc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1,[M-H]-,336591,336593,388.1779,4,20.0,O=C(O)c1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2)ccc1,4
+neg,val,2935,NEG-C019522,O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1,[M-H]-,200760,200762,349.09423,4,20.0,O=C(O)c1cc(Nc2nc(Nc3ccccc3C(=O)O)ncc2)ccc1,1
+neg,val,2936,NEG-C019528,O=C(O)c1cccc(O)c1OC(F)(F)F,[M-H]-,436931,436933,221.00672,19,60.0,O=C(O)c1c(OC(F)(F)F)c(O)ccc1,4
+neg,val,2937,NEG-C019529,O=C(O)c1cccc(OC(F)F)c1,[M-H]-,558728,558730,187.02122,7,20.0,O=C(O)c1cc(OC(F)F)ccc1,5
+neg,val,2938,NEG-C019537,O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,[M-H]-,125242,125244,316.0649,50,20.0,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1,4
+neg,val,2939,NEG-C019538,O=C(O)c1cccc2[nH]c(=O)[nH]c12,[M-H]-,437652,437654,177.03057,10,20.0,O=C(O)c1c2[nH]c(=O)[nH]c2ccc1,7
+neg,val,2940,NEG-C019543,O=C(O)c1cccc2ccncc12,[M-H]-,7162,7164,172.0404,3,20.0,O=C(O)c1c2cnccc2ccc1,2
+neg,val,2941,NEG-C019546,O=C(O)c1cccc2nccn12,[M-H]-,437410,437412,161.03565,6,30.0,O=C(O)c1cccc2nccn12,4
+neg,val,2942,NEG-C019555,O=C(O)c1ccccc1-n1cncn1,[M-H]-,559686,559688,188.04655,27,20.0,O=C(O)c1ccccc1-n1cncn1,4
+neg,val,2943,NEG-C019559,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,[M-H]-,274689,274691,413.0613,8,20.0,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,7
+neg,val,2944,NEG-C019573,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,[M-H]-,279568,279570,391.1275,7,60.0,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,7
+neg,val,2945,NEG-C019577,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,[M-H]-,55432,55434,280.05909,120,20.0,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,12
+neg,val,2946,NEG-C019586,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,[M-H]-,15227,15229,254.04925,12,60.0,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,7
+neg,val,2947,NEG-C019593,O=C(O)c1cccnc1C(=O)O,[M-H]-,432708,432710,166.01458,7,20.0,O=C(O)c1c(C(=O)O)nccc1,3
+neg,val,2948,NEG-C019606,O=C(O)c1ccnc(N2CCCC2CO)c1,[M-H]-,15698,15700,221.09317,12,30.0,O=C(O)c1cc(N2CCCC2CO)ncc1,7
+neg,val,2949,NEG-C019610,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1,[M-H]-,506449,506451,250.03212,6,15.0,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,7
+neg,val,2950,NEG-C019624,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1,[M-H]-,504920,504922,251.00197,126,20.0,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,4
+neg,val,2951,NEG-C019626,O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1,[M-H]-,6480,6482,256.03393,4,30.0,O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1,3
+neg,val,2952,NEG-C019630,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,[M-H]-,513334,513336,271.10882,10,20.0,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,4
+neg,val,2953,NEG-C019637,O=C(O)c1cn[nH]c(=O)c1,[M-H]-,427281,427283,139.01492,3,60.0,O=C(O)c1cc(=O)[nH]nc1,15
+neg,val,2954,NEG-C019640,O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1,[M-H]-,6295,6297,239.00291,3,30.0,O=C(O)c1c(-c2cc(Cl)c(F)cc2)[nH]nc1,4
+neg,val,2955,NEG-C019642,O=C(O)c1cn[nH]c1-c1cccc(Cl)c1,[M-H]-,6695,6697,221.01233,28,20.0,O=C(O)c1c(-c2cc(Cl)ccc2)[nH]nc1,4
+neg,val,2956,NEG-C019645,O=C(O)c1cnc(-c2ccccc2)[nH]1,[M-H]-,8035,8037,187.0513,11,30.0,O=C(O)c1cnc(-c2ccccc2)[nH]1,4
+neg,val,2957,NEG-C019661,O=C(O)c1cnc2c(cnn2C2CCCC2)c1,[M-H]-,25400,25402,230.0935,4,20.0,O=C(O)c1cnc2c(c1)cnn2C1CCCC1,2
+neg,val,2958,NEG-C019662,O=C(O)c1cnc2ccc(F)cc2c1,[M-H]-,447410,447412,190.03098,4,20.0,O=C(O)c1cnc2ccc(F)cc2c1,4
+neg,val,2959,NEG-C019670,O=C(O)c1cnc2ncc(Cl)cn12,[M-H]-,432244,432246,195.99193,3,20.0,O=C(O)c1cnc2ncc(Cl)cn12,0
+neg,val,2960,NEG-C019671,O=C(O)c1cnc2nccn2c1,[M-H]-,432522,432524,162.0309,9,15.0,O=C(O)c1cn2ccnc2nc1,4
+neg,val,2961,NEG-C019672,O=C(O)c1cnc2ncnn2c1C(F)F,[M-H]-,432281,432283,213.02296,33,20.0,O=C(O)c1c(C(F)F)n2ncnc2nc1,7
+neg,val,2962,NEG-C019674,O=C(O)c1cnc[nH]c1=O,[M-H]-,427272,427274,139.01492,11,20.0,O=C(O)c1cnc[nH]c1=O,15
+neg,val,2963,NEG-C019675,O=C(O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1,[M-H]-,34447,34449,283.0336,12,60.0,O=C(O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1,7
+neg,val,2964,NEG-C019680,O=C(O)c1cncc(C(F)(F)F)n1,[M-H]-,429389,429391,191.00739,12,60.0,O=C(O)c1cncc(C(F)(F)F)n1,4
+neg,val,2965,NEG-C019682,O=C(O)c1cncc2c(C(F)(F)F)cccc12,[M-H]-,504815,504817,240.02779,13,60.0,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,7
+neg,val,2966,NEG-C019685,O=C(O)c1cncnc1C1CC1,[M-H]-,438271,438273,163.0513,10,15.0,O=C(O)c1cncnc1C1CC1,7
+neg,val,2967,NEG-C019698,O=C(O)c1cnn(-c2ccncc2)c1,[M-H]-,559677,559679,188.04655,6,20.0,O=C(O)c1cn(-c2ccncc2)nc1,4
+neg,val,2968,NEG-C019708,O=C(O)c1cnn(Cc2cccc(Cl)c2)c1,[M-H]-,20515,20517,235.02798,4,20.0,O=C(O)c1cn(Cc2cc(Cl)ccc2)nc1,3
+neg,val,2969,NEG-C019715,O=C(O)c1cnoc1-c1ccccc1,[M-H]-,7324,7326,188.03532,15,15.0,O=C(O)c1c(-c2ccccc2)onc1,4
+neg,val,2970,NEG-C019725,O=C(O)c1conc1-c1ccc(Cl)cc1,[M-H]-,6351,6353,221.99635,16,60.0,O=C(O)c1conc1-c1ccc(Cl)cc1,4
+neg,val,2971,NEG-C019727,O=C(O)c1csc(-c2ccc(O)cc2)n1,[M-H]-,7476,7478,220.00739,7,15.0,O=C(O)c1csc(-c2ccc(O)cc2)n1,7
+neg,val,2972,NEG-C019731,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,[M-H]-,22716,22718,276.04484,6,60.0,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,4
+neg,val,2973,NEG-C019732,O=C(O)c1csc(CCNC(=O)c2ccco2)n1,[M-H]-,10868,10870,265.02885,30,20.0,O=C(O)c1csc(CCNC(=O)c2ccco2)n1,4
+neg,val,2974,NEG-C019733,O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1,[M-H]-,130472,130474,319.0922,8,20.0,O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1,1
+neg,val,2975,NEG-C019739,O=C(O)c1n[nH]c(=O)c2ccccc12,[M-H]-,559468,559470,189.03057,10,20.0,O=C(O)c1n[nH]c(=O)c2ccccc12,7
+neg,val,2976,NEG-C019746,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,[M-H]-,424632,424634,156.00508,8,20.0,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,6
+neg,val,2977,NEG-C019755,O=C(O)c1ncccc1S(=O)(=O)NC1CCc2ccccc2C1,[M-H]-,127630,127632,331.0758,41,60.0,O=C(O)c1c(S(=O)(=O)NC2CCc3ccccc3C2)cccn1,7
+neg,val,2978,NEG-C019759,O=C(O)c1ncoc1C(F)(F)F,[M-H]-,427104,427106,179.9914,16,20.0,O=C(O)c1c(C(F)(F)F)ocn1,4
+neg,val,2979,NEG-C019762,O=C(O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2,[M-H]-,36011,36013,263.06376,13,60.0,O=C(O)c1nn(-c2cc(F)c(F)cc2)c2c1CCC2,4
+neg,val,2980,NEG-C019789,O=C(O)c1occc1CN1C(=O)Cc2ccccc21,[M-H]-,56872,56874,256.06153,16,60.0,O=C(O)c1c(CN2C(=O)Cc3ccccc32)cco1,7
+neg,val,2981,NEG-C019792,O=C(O)c1ocnc1C(F)F,[M-H]-,427155,427157,162.00082,16,20.0,O=C(O)c1c(C(F)F)nco1,4
+neg,val,2982,NEG-C019794,O=C(O)c1onc2c1CCCC2,[M-H]-,438979,438981,166.05097,10,20.0,O=C(O)c1c2CCCCc2no1,4
+neg,val,2983,NEG-C019795,O=C(O)c1onc2ccccc12,[M-H]-,437139,437141,162.01967,13,20.0,O=C(O)c1c2ccccc2no1,4
+neg,val,2984,NEG-C019797,O=C(O)c1sc(C2CC2)nc1-c1ccccc1,[M-H]-,37416,37418,244.04377,7,15.0,O=C(O)c1c(-c2ccccc2)nc(C2CC2)s1,4
+neg,val,2985,NEG-C019801,O=C(O)c1sccc1CN1CCCCCC1CO,[M-H]-,452723,452725,268.10129,12,60.0,O=C(O)c1c(CN2CCCCCC2CO)ccs1,4
+neg,val,2986,NEG-C019803,O=C(O)c1sccc1S(=O)(=O)N1CCCc2ccccc21,[M-H]-,59972,59974,322.02132,4,20.0,O=C(O)c1c(S(=O)(=O)N2CCCc3ccccc32)ccs1,2
+neg,val,2987,NEG-C019809,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,[M-H]-,546062,546064,481.13515,47,20.0,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,4
+neg,val,2988,NEG-C019813,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,[M-H]-,242903,242905,371.08041,4,20.0,O=C(OCC(O)CO)c1ccccc1Nc1c2ccc(Cl)cc2ncc1,23
+neg,val,2989,NEG-C019815,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,283812,283814,483.07803,50,45.0,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,4
+neg,val,2990,NEG-C019816,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,397776,397778,599.10424,4,20.0,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,4
+neg,val,2991,NEG-C019818,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,391829,391831,541.13515,4,20.0,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,7
+neg,val,2992,NEG-C019820,O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O,[M-H]-,305313,305315,446.07153,101,60.0,O=C(OCCO)c1c(O)cc(NS(=O)(=O)c2cccc(-c3c(O)ccc(F)c3)c2)cc1,4
+neg,val,2993,NEG-C019825,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,283813,283815,483.07803,114,20.0,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,4
+neg,val,2994,NEG-C019828,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,391225,391227,635.08899,19,60.0,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,5
+neg,val,2995,NEG-C019832,O=C(OC[C@H]1O[C@@H](OC2CCC(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,354186,354188,507.11442,11,20.0,O=C(OC[C@H]1O[C@@H](OC2CCC(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,4
+neg,val,2996,NEG-C019854,O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1,[M-H]-,420527,420529,871.13633,10,45.0,O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1,5
+neg,val,2997,NEG-C019856,O=C(O[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,46326,46328,315.07216,78,20.0,O=C(O[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,4
+neg,val,2998,NEG-C019865,O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1,[M-H]-,157078,157080,311.03835,15,60.0,O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1,9
+neg,val,2999,NEG-C019867,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1,[M-H]-,116771,116773,312.0336,16,60.0,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1,7
+neg,val,3000,NEG-C019872,O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1,[M-H]-,75860,75862,291.14626,24,45.0,O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1,7
+neg,val,3001,NEG-C019873,O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21,[M-H]-,35346,35348,258.03427,12,15.0,O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21,7
+neg,val,3002,NEG-C019874,O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1,[M-H]-,120814,120816,326.10588,150,20.0,O=C(c1c2nc[nH]c(=O)c2n[nH]1)N(Cc1ccccc1F)C1CC1,4
+neg,val,3003,NEG-C019877,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,[M-H]-,244367,244369,322.10848,16,20.0,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,8
+neg,val,3004,NEG-C019884,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,[M-H]-,473042,473044,321.1357,27,20.0,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,7
+neg,val,3005,NEG-C019919,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,[M-H]-,472920,472922,321.1357,4,15.0,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,4
+neg,val,3006,NEG-C019933,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,[M-H]-,37589,37591,304.0091,7,60.0,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,4
+neg,val,3007,NEG-C019940,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,[M-H]-,55879,55881,436.98779,26,60.0,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,7
+neg,val,3008,NEG-C019966,O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,[M-H]-,249583,249585,400.07951,52,60.0,O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,6
+neg,val,3009,NEG-C019972,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,[M-H]-,213043,213045,313.13578,13,20.0,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,3
+neg,val,3010,NEG-C019974,O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3n2CCC3)CC1,[M-H]-,254454,254456,379.15241,7,60.0,O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3CCCn32)CC1,7
+neg,val,3011,NEG-C019975,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,[M-H]-,491785,491787,438.12932,79,60.0,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,5
+neg,val,3012,NEG-C019979,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,[M-H]-,303975,303977,391.09673,59,20.0,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,7
+neg,val,3013,NEG-C019983,O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)CCOc3ccccc3)ccc21,[M-H]-,365522,365524,435.1384,17,60.0,O=C(c1ccccc1)N1CCCc2c1ccc(NS(=O)(=O)CCOc1ccccc1)c2,7
+neg,val,3014,NEG-C019986,O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O,[M-H]-,328179,328181,324.103,41,20.0,O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O,5
+neg,val,3015,NEG-C019994,O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O,[M-H]-,155554,155556,299.01166,4,60.0,O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O,3
+neg,val,3016,NEG-C019998,O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1,[M-H]-,10437,10439,292.02607,33,20.0,O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1,4
+neg,val,3017,NEG-C020000,O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1,[M-H]-,39323,39325,324.04244,7,60.0,O=C(c1ccn[nH]1)N1CCN(c2c(Cl)cc(Cl)cn2)CC1,4
+neg,val,3018,NEG-C020015,O=C(c1cnc2ccc(F)cc2c1Nc1cccc(F)c1)N1CCCCC1,[M-H]-,306528,306530,366.14234,7,60.0,O=C(c1cnc2ccc(F)cc2c1Nc1cc(F)ccc1)N1CCCCC1,4
+neg,val,3019,NEG-C020018,O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,[M-H]-,277637,277639,378.13718,22,60.0,O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,5
+neg,val,3020,NEG-C020022,O=C(c1csc(=O)[nH]1)N1CCC(c2ccc(O)cc2)CC1,[M-H]-,93377,93379,303.08089,38,45.0,O=C(c1csc(=O)[nH]1)N1CCC(c2ccc(O)cc2)CC1,7
+neg,val,3021,NEG-C020030,O=C(c1nc(Cc2ccc(Cl)cc2)n2ccccc12)C(F)(F)F,[M-H]-,115790,115792,337.0361,7,20.0,O=C(c1c2ccccn2c(Cc2ccc(Cl)cc2)n1)C(F)(F)F,9
+neg,val,3022,NEG-C020035,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21,[M-H]-,81879,81881,301.03538,131,45.0,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c12,4
+neg,val,3023,NEG-C020038,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,[M-H]-,81830,81832,285.04046,150,20.0,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,10
+neg,val,3024,NEG-C020049,O=C1C(CSCc2ccccc2)NC(=S)N1C1CCCCC1,[M-H]-,187341,187343,333.11008,9,60.0,O=C1C(CSCc2ccccc2)NC(=S)N1C1CCCCC1,7
+neg,val,3025,NEG-C020058,O=C1C=C(O)c2ccccc2C1=O,[M-H]-,6577,6579,173.02442,3,60.0,O=C1C=C(O)c2ccccc2C1=O,4
+neg,val,3026,NEG-C020067,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,[M-H]-,17560,17562,251.11496,9,60.0,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,3
+neg,val,3027,NEG-C020070,O=C1CC(C(=O)Nc2cnn(CC3CCCO3)c2)CN1,[M-H]-,49360,49362,277.13061,11,20.0,O=C1CC(C(=O)Nc2cn(CC3CCCO3)nc2)CN1,7
+neg,val,3028,NEG-C020080,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,[M-H]-,524628,524630,315.13503,9,20.0,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,4
+neg,val,3029,NEG-C020082,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,[M-H]-,84954,84956,347.00368,5,20.0,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,3
+neg,val,3030,NEG-C020092,O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21,[M-H]-,314361,314363,433.11402,3,20.0,O=C1CC(c2ccc(O)cc2)Oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,7
+neg,val,3031,NEG-C020098,O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2,[M-H]-,303380,303382,377.12194,125,20.0,O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2,4
+neg,val,3032,NEG-C020112,O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1,[M-H]-,226747,226749,333.13753,15,20.0,O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1,4
+neg,val,3033,NEG-C020127,O=C1CCC(NC(=O)C2COc3ccccc3C2)C(=O)N1,[M-H]-,93631,93633,287.10373,22,60.0,O=C1CCC(NC(=O)C2COc3ccccc3C2)C(=O)N1,7
+neg,val,3034,NEG-C020129,O=C1CCC(NC(=O)CCSc2ccccc2)C(=O)N1,[M-H]-,66594,66596,291.08089,18,20.0,O=C1CCC(NC(=O)CCSc2ccccc2)C(=O)N1,4
+neg,val,3035,NEG-C020135,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,[M-H]-,130208,130210,325.11694,52,20.0,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,4
+neg,val,3036,NEG-C020144,O=C1CCCCC(C(=O)O)N1,[M-H]-,431419,431421,156.06662,7,60.0,O=C1CCCCC(C(=O)O)N1,4
+neg,val,3037,NEG-C020166,O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1,[M-H]-,463942,463944,337.12275,11,20.0,O=C1CCCc2c(ccc(S(=O)(=O)NC3CCC(O)CC3)c2)N1,4
+neg,val,3038,NEG-C020168,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,[M-H]-,533422,533424,336.13537,11,60.0,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,7
+neg,val,3039,NEG-C020172,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,[M-H]-,441349,441351,243.0445,14,20.0,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,9
+neg,val,3040,NEG-C020173,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,[M-H]-,146899,146901,362.14699,22,20.0,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,7
+neg,val,3041,NEG-C020175,O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1,[M-H]-,125520,125522,316.08583,7,60.0,O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1,6
+neg,val,3042,NEG-C020177,O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c21,[M-H]-,144643,144645,355.10346,4,20.0,O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c12,0
+neg,val,3043,NEG-C020182,O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1,[M-H]-,293241,293243,367.17757,39,20.0,O=C1CCc2c(ccc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)c2)N1,4
+neg,val,3044,NEG-C020186,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,[M-H]-,298240,298242,368.2092,4,30.0,O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1,4
+neg,val,3045,NEG-C020201,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,[M-H]-,11456,11458,303.07105,26,60.0,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,4
+neg,val,3046,NEG-C020202,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,[M-H]-,63894,63896,256.10915,7,20.0,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,7
+neg,val,3047,NEG-C020227,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,[M-H]-,460632,460634,439.01927,22,60.0,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,3
+neg,val,3048,NEG-C020234,O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1,[M-H]-,184016,184018,394.09007,11,60.0,O=C1CSc2c(cc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2)N1,5
+neg,val,3049,NEG-C020243,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c(O)c21,[M-H]-,404988,404990,541.11402,31,20.0,O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)c(-c1c3O[C@H](c4ccc(O)cc4)CC(=O)c3c(O)cc1O)c(O)c2,7
+neg,val,3050,NEG-C020244,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21,[M-H]-,314345,314347,433.11402,129,20.0,O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,12
+neg,val,3051,NEG-C020247,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,[M-H]-,314327,314329,433.11402,15,20.0,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,4
+neg,val,3052,NEG-C020254,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,[M-H]-,155846,155848,417.98442,40,20.0,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1c(F)cc(Br)cc1)C(=O)c1cccn12,7
+neg,val,3053,NEG-C020255,O=C1C[C@H](NC(=O)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)CO1,[M-H]-,56039,56041,338.01047,7,60.0,O=C1C[C@H](NC(=O)c2cn(-c3cc(Cl)c(Cl)cc3)cn2)CO1,4
+neg,val,3054,NEG-C020257,O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1,[M-H]-,404963,404965,541.11402,8,30.0,O=C1C[C@H](c2ccc(O)cc2)Oc2c([C@@H]3C(=O)c4c(O)cc(O)cc4O[C@H]3c3ccc(O)cc3)c(O)cc(O)c12,6
+neg,val,3055,NEG-C020266,O=C1NC(=NCc2cccs2)S/C1=C\c1ccc2ncccc2c1,[M-H]-,199347,199349,350.04273,12,60.0,O=C1NC(=NCc2cccs2)S/C1=C\c1cc2cccnc2cc1,7
+neg,val,3056,NEG-C020270,O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1,[M-H]-,34455,34457,256.01862,4,20.0,O=C1NC(=O)/C(=C/c2cc3nccnc3cc2)S1,4
+neg,val,3057,NEG-C020279,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,[M-H]-,172447,172449,325.13061,20,20.0,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,7
+neg,val,3058,NEG-C020290,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],[M-H]-,503300,503302,264.97471,14,15.0,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],3
+neg,val,3059,NEG-C020303,O=C1NCC(O)n2cc(Br)cc21,[M-H]-,433095,433097,228.96181,26,20.0,O=C1NCC(O)n2cc(Br)cc21,4
+neg,val,3060,NEG-C020304,O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1,[M-H]-,132266,132268,322.14218,56,20.0,O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1,4
+neg,val,3061,NEG-C020307,O=C1NCCN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C1c1ccccc1,[M-H]-,355455,355457,426.15899,7,15.0,O=C1NCCN(C(=O)NCC2(c3cc(Cl)ccc3)CCOCC2)C1c1ccccc1,4
+neg,val,3062,NEG-C020308,O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1,[M-H]-,275259,275261,402.1071,8,45.0,O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1,5
+neg,val,3063,NEG-C020319,O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23,[M-H]-,202287,202289,316.12038,8,45.0,O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23,4
+neg,val,3064,NEG-C020327,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,[M-H]-,304429,304431,354.13603,10,20.0,O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3,4
+neg,val,3065,NEG-C020333,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,[M-H]-,80517,80519,314.02012,43,20.0,O=C1Nc2c(cc(Cl)cc2)[C@@](C#CC2CC2)(C(F)(F)F)O1,12
+neg,val,3066,NEG-C020334,O=C1Nc2ccc(F)cc2C1CC(=O)N1CCCC(C(F)(F)F)C1,[M-H]-,126395,126397,343.10752,14,60.0,O=C1Nc2c(cc(F)cc2)C1CC(=O)N1CCCC(C(F)(F)F)C1,7
+neg,val,3067,NEG-C020337,O=C1Nc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c3cccc1c23,[M-H]-,328817,328819,434.08162,97,20.0,O=C1Nc2c3c1cccc3c(S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)cc2,4
+neg,val,3068,NEG-C020338,O=C1Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)c3cccc1c23,[M-H]-,275587,275589,395.07072,14,20.0,O=C1Nc2c3c1cccc3c(S(=O)(=O)NC(Cc1ccccc1)C(=O)O)cc2,7
+neg,val,3069,NEG-C020342,O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23,[M-H]-,155980,155982,357.01062,31,20.0,O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23,7
+neg,val,3070,NEG-C020343,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21,[M-H]-,302568,302570,354.08841,4,20.0,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c1cccc2O,4
+neg,val,3071,NEG-C020347,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,[M-H]-,398369,398371,500.19258,24,45.0,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4c(cc(F)cc4)s3)CC2)N1,7
+neg,val,3072,NEG-C020351,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,[M-H]-,478349,478351,386.09131,5,60.0,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,7
+neg,val,3073,NEG-C020353,O=C1OC(C(O)CO)C(O)C1O,[M-H]-,557406,557408,177.04046,32,20.0,O=C1OC(C(O)CO)C(O)C1O,4
+neg,val,3074,NEG-C020357,O=C1OC(c2ccc(O)cc2)Cc2cc(O)cc(O)c21,[M-H]-,84705,84707,271.0612,15,20.0,O=C1OC(c2ccc(O)cc2)Cc2c1c(O)cc(O)c2,4
+neg,val,3075,NEG-C020361,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,[M-H]-,541162,541164,970.4919,5,60.0,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,3
+neg,val,3076,NEG-C020368,O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c21,[M-H]-,212206,212208,377.08781,10,60.0,O=C1OCc2c1c(O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc1c2,4
+neg,val,3077,NEG-C020376,O=C1Oc2cc(O)c3c(c2C12c1c(O)cc(O)cc1OC2c1ccc(O)c(O)c1)OC(c1ccc(O)c(O)c1)C(O)C3,[M-H]-,405087,405089,573.10385,150,20.0,O=C1Oc2c(c3c(CC(O)C(c4cc(O)c(O)cc4)O3)c(O)c2)C12c1c(O)cc(O)cc1OC2c1cc(O)c(O)cc1,4
+neg,val,3078,NEG-C020377,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,[M-H]-,362772,362774,408.14167,96,20.0,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,12
+neg,val,3079,NEG-C020383,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,[M-H]-,548468,548470,482.09916,42,20.0,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,7
+neg,val,3080,NEG-C020389,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,[M-H]-,553676,553678,539.09837,89,20.0,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,7
+neg,val,3081,NEG-C020400,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,[M-H]-,343538,343540,443.19361,3,20.0,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12,9
+neg,val,3082,NEG-C020402,O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1,[M-H]-,415771,415773,703.16684,42,30.0,O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1,4
+neg,val,3083,NEG-C020416,O=C1c2ccccc2C(=O)c2c(O)cccc21,[M-H]-,80316,80318,223.04007,5,20.0,O=C1c2ccccc2C(=O)c2c(O)cccc21,0
+neg,val,3084,NEG-C020419,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O,[M-H]-,551269,551271,563.14063,20,20.0,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[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)cc12,4
+neg,val,3085,NEG-C020423,O=C1c2ccccc2C(=O)c2cc(O)ccc21,[M-H]-,80326,80328,223.04007,11,60.0,O=C1c2ccccc2C(=O)c2cc(O)ccc21,7
+neg,val,3086,NEG-C020436,O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,[M-H]-,428926,428928,179.05611,5,60.0,O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,4
+neg,val,3087,NEG-C020439,O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,[M-H]-,430840,430842,175.02481,11,60.0,O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,4
+neg,val,3088,NEG-C020440,O=Cc1c(O)cc(O)c(C=O)c1O,[M-H]-,437773,437775,181.01425,31,20.0,O=Cc1c(O)cc(O)c(C=O)c1O,7
+neg,val,3089,NEG-C020446,O=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O,[M-H]-,56898,56900,256.06153,3,30.0,O=Cc1c(O)c([N+](=O)[O-])cc(Cc2ccccc2)c1,3
+neg,val,3090,NEG-C020450,O=Cc1ccc(O)c(O)c1,[M-H]-,432985,432987,137.02442,18,60.0,O=Cc1cc(O)c(O)cc1,6
+neg,val,3091,NEG-C020455,O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12,[M-H]-,115700,115702,353.98836,4,20.0,O=Nc1c(-c2c(O)[nH]c3c2ccc(Br)c3)[nH]c2ccccc12,7
+neg,val,3092,NEG-C020462,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[M-H]-,39764,39766,385.06312,7,30.0,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1,14
+neg,val,3093,NEG-C020474,O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1,[M-H]-,190580,190582,364.13365,9,60.0,O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1,7
+neg,val,3094,NEG-C020475,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,[M-H]-,87937,87939,301.06524,20,60.0,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,7
+neg,val,3095,NEG-C020476,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,[M-H]-,464408,464410,323.14349,9,60.0,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,4
+neg,val,3096,NEG-C020508,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,[M-H]-,212921,212923,447.06656,26,60.0,O=S(=O)(NC1CCNCC1)c1c(C(F)(F)F)ccc(S(=O)(=O)c2ccccc2)c1,4
+neg,val,3097,NEG-C020527,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,[M-H]-,26518,26520,308.05737,15,60.0,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,4
+neg,val,3098,NEG-C020531,O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1,[M-H]-,363419,363421,509.0919,8,60.0,O=S(=O)(NCCCN1c2ccccc2CCc2c1cc(Cl)cc2)c1ccc(OC(F)(F)F)cc1,7
+neg,val,3099,NEG-C020532,O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1,[M-H]-,220356,220358,417.09238,8,20.0,O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1,7
+neg,val,3100,NEG-C020537,O=S(=O)(NCCc1ccccc1)c1ccc(Cl)c2ccccc12,[M-H]-,203322,203324,344.05175,11,60.0,O=S(=O)(NCCc1ccccc1)c1ccc(Cl)c2ccccc12,4
+neg,val,3101,NEG-C020545,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,[M-H]-,69207,69209,306.09179,5,45.0,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,4
+neg,val,3102,NEG-C020553,O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3,[M-H]-,203934,203936,323.08597,28,45.0,O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3,7
+neg,val,3103,NEG-C020561,O=S(=O)(NCc1cccs1)c1cc(Cl)ccc1Cl,[M-H]-,20460,20462,319.9379,11,20.0,O=S(=O)(NCc1cccs1)c1cc(Cl)ccc1Cl,4
+neg,val,3104,NEG-C020562,O=S(=O)(NCc1cccs1)c1ccc(Cl)c2ccccc12,[M-H]-,83470,83472,335.99252,13,20.0,O=S(=O)(NCc1cccs1)c1ccc(Cl)c2ccccc12,7
+neg,val,3105,NEG-C020576,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,[M-H]-,550229,550231,519.1207,11,20.0,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,7
+neg,val,3106,NEG-C020583,O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1,[M-H]-,82447,82449,345.02185,107,20.0,O=S(=O)(Nc1ncc(-c2cncnc2)cc1)c1cc(Cl)ccc1,4
+neg,val,3107,NEG-C020586,O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1,[M-H]-,54893,54895,403.98553,28,45.0,O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1,7
+neg,val,3108,NEG-C020587,O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1,[M-H]-,15454,15456,307.00803,8,20.0,O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1,7
+neg,val,3109,NEG-C020589,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,[M-H]-,512150,512152,349.05763,4,20.0,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,4
+neg,val,3110,NEG-C020601,O=S(=O)(Nc1ccc2ccccc2c1)c1c(F)cccc1F,[M-H]-,116438,116440,318.04058,7,30.0,O=S(=O)(Nc1ccc2ccccc2c1)c1c(F)cccc1F,7
+neg,val,3111,NEG-C020603,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)-c1oncc1CO2,[M-H]-,156105,156107,395.03189,96,20.0,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)-c1oncc1CO2,7
+neg,val,3112,NEG-C020604,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1,[M-H]-,19993,19995,305.98758,8,20.0,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1,5
+neg,val,3113,NEG-C020618,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccoc1,[M-H]-,11814,11816,264.04484,55,60.0,O=S(=O)(Nc1cnc(C2CC2)nc1)c1cocc1,7
+neg,val,3114,NEG-C020621,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1ccc2c(c1)COC2,[M-H]-,131002,131004,330.09179,24,20.0,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1cc2c(cc1)COC2,4
+neg,val,3115,NEG-C020627,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,[M-H]-,72419,72421,321.10269,22,60.0,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,5
+neg,val,3116,NEG-C020630,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12,[M-H]-,256509,256511,370.12309,16,20.0,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12,6
+neg,val,3117,NEG-C020640,O=S(=O)(O)CCN1CCOCC1,[M-H]-,557437,557439,194.04925,13,20.0,O=S(=O)(O)CCN1CCOCC1,12
+neg,val,3118,NEG-C020650,O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34,[M-H]-,116078,116080,456.93633,7,45.0,O=S(=O)(O)c1c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc(c(O)c1)c2c43,4
+neg,val,3119,NEG-C020655,O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,[M-H]-,8737,8739,286.96895,6,45.0,O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,7
+neg,val,3120,NEG-C020671,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,[M-H]-,59543,59545,318.03764,5,20.0,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,5
+neg,val,3121,NEG-C020673,O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21,[M-H]-,56501,56503,321.01732,11,20.0,O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21,4
+neg,val,3122,NEG-C020682,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,[M-H]-,36230,36232,301.04009,32,30.0,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,7
+neg,val,3123,NEG-C020699,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,[M-H]-,504369,504371,330.99351,3,60.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,7
+neg,val,3124,NEG-C020704,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,[M-H]-,440103,440105,352.96399,35,60.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,12
+neg,val,3125,NEG-C020708,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12,[M-H]-,2796,2798,251.06082,14,20.0,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2c1[nH]cn2,4
+neg,val,3126,NEG-C020712,O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12,[M-H]-,261520,261522,377.13407,5,20.0,O=c1[nH]c(CSC2CCC(O)CC2)nc2c1c(F)cc(OCC1CC1)c2,7
+neg,val,3127,NEG-C020716,O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2[nH]ncc12,[M-H]-,47400,47402,274.13095,5,20.0,O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2c1cn[nH]2,2
+neg,val,3128,NEG-C020718,O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3,[M-H]-,146118,146120,302.13326,3,60.0,O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3,3
+neg,val,3129,NEG-C020728,O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1,[M-H]-,244693,244695,408.04427,5,60.0,O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1,5
+neg,val,3130,NEG-C020731,O=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3,[M-H]-,198136,198138,440.98401,7,60.0,O=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3,3
+neg,val,3131,NEG-C020739,O=c1[nH]c2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1,[M-H]-,115625,115627,305.05434,13,20.0,O=c1[nH]c2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1,7
+neg,val,3132,NEG-C020761,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1,[M-H]-,447491,447493,301.95633,15,30.0,O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2)c(=O)[nH]1,4
+neg,val,3133,NEG-C020767,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,[M-H]-,393584,393586,593.15119,10,45.0,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,5
+neg,val,3134,NEG-C020796,O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12,[M-H]-,309558,309560,463.0882,70,60.0,O=c1c(O)c(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c12,4
+neg,val,3135,NEG-C020804,O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12,[M-H]-,81509,81511,253.05063,48,60.0,O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12,4
+neg,val,3136,NEG-C020819,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,[M-H]-,394173,394175,625.14102,19,45.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,5
+neg,val,3137,NEG-C020821,O=c1c(O[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]-,393990,393992,609.14611,7,20.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,7
+neg,val,3138,NEG-C020827,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)oc2cc3c(c(O)c12)OCO3,[M-H]-,398951,398953,637.14102,39,20.0,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)oc2cc3c(OCO3)c(O)c12,4
+neg,val,3139,NEG-C020833,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[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]-,386577,386579,579.13554,8,60.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[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)c12,5
+neg,val,3140,NEG-C020861,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1,[M-H]-,532465,532467,416.0976,26,15.0,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,4
+neg,val,3141,NEG-C020862,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,[M-H]-,509242,509244,315.03798,36,60.0,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,8
+neg,val,3142,NEG-C020876,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,[M-H]-,386563,386565,579.13554,9,20.0,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,3
+neg,val,3143,NEG-C020877,O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,[M-H]-,81517,81519,253.05063,33,60.0,O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,7
+neg,val,3144,NEG-C020896,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,[M-H]-,393735,393737,593.15119,34,45.0,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,7
+neg,val,3145,NEG-C020912,O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,[M-H]-,81491,81493,253.05063,60,60.0,O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,4
+neg,val,3146,NEG-C020915,O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12,[M-H]-,81636,81638,269.04555,84,60.0,O=c1cc(-c2ccccc2)oc2c1c(O)cc(O)c2O,4
+neg,val,3147,NEG-C020939,O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1,[M-H]-,294392,294394,387.15933,30,45.0,O=c1cc(N2CCN(c3cc(Cl)ccc3)CC2)[nH]c(=O)n1C1CCCCC1,7
+neg,val,3148,NEG-C020942,O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12,[M-H]-,54285,54287,326.02166,16,60.0,O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12,3
+neg,val,3149,NEG-C020946,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1,[M-H]-,506639,506641,245.04555,28,60.0,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,4
+neg,val,3150,NEG-C020953,O=c1ccc2c(O)cc(O)cc2o1,[M-H]-,559575,559577,177.01933,38,20.0,O=c1ccc2c(O)cc(O)cc2o1,7
+neg,val,3151,NEG-C020963,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,[M-H]-,378069,378071,432.17512,5,45.0,O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1,4
+neg,val,3152,NEG-C020982,O=c1nc(Oc2cnn(Cc3ccccc3)c2)[nH]c2cnccc12,[M-H]-,158134,158136,318.09965,39,60.0,O=c1nc(Oc2cn(Cc3ccccc3)nc2)[nH]c2c1ccnc2,7
+neg,val,3153,NEG-C020983,O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12,[M-H]-,82373,82375,301.02079,17,60.0,O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12,7
+neg,val,3154,NEG-C020989,O=c1nc2c(-c3cccc(C(F)(F)F)c3)n[nH]n2c2ccccc12,[M-H]-,155561,155563,329.06557,4,30.0,O=c1nc2c(-c3cc(C(F)(F)F)ccc3)n[nH]n2c2ccccc12,3
+neg,val,3155,NEG-C020990,O=c1nc[nH]c2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12,[M-H]-,239010,239012,358.07681,31,20.0,O=c1nc[nH]c2c1sc(Nc1ccccc1)c2-c1nc2ccccc2[nH]1,4
+neg,val,3156,NEG-C021002,O=c1oc2cc(O)cc(O)c2c2oc3cc(O)c(O)cc3c12,[M-H]-,115511,115513,299.01973,36,45.0,O=c1oc2cc(O)cc(O)c2c2oc3cc(O)c(O)cc3c12,7
+neg,val,3157,NEG-C021004,O=c1oc2cc(O)ccc2c2ccccc12,[M-H]-,54434,54436,211.04007,10,20.0,O=c1oc2c(ccc(O)c2)c2ccccc12,5
+neg,val,3158,NEG-C021010,OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1,[M-H]-,199513,199515,286.10448,3,20.0,OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1,2
+neg,val,3159,NEG-C021025,OC/C=C/C#CC#C/C=C/CCC(CCO)O[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,[M-H]-,382407,382409,527.2134,10,30.0,OC/C=C/C#CC#C/C=C/CCC(CCO)O[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,4
+neg,val,3160,NEG-C021065,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]-,34043,34045,343.12459,30,30.0,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,15
+neg,val,3161,NEG-C021069,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,[M-H]-,193749,193751,387.12967,17,15.0,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,4
+neg,val,3162,NEG-C021073,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,[M-H]-,271605,271607,415.16097,15,20.0,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,4
+neg,val,3163,NEG-C021103,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(O[C@H]6O[C@H](CO)[C@@H](O)[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]-,416922,416924,989.32023,7,20.0,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(O[C@H]6O[C@H](CO)[C@@H](O)[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,3
+neg,val,3164,NEG-C021107,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,428893,428895,179.05611,13,20.0,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,4
+neg,val,3165,NEG-C021110,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,[M-H]-,33736,33738,341.10894,22,20.0,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,4
+neg,val,3166,NEG-C021120,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,[M-H]-,362185,362187,448.10696,18,20.0,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,4
+neg,val,3167,NEG-C021122,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc(C2CCC2)[nH]n1,[M-H]-,194905,194907,314.19863,25,20.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1n[nH]c(C2CCC2)c1,4
+neg,val,3168,NEG-C021123,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cccc2cn[nH]c12,[M-H]-,184209,184211,310.16733,17,45.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1c2[nH]ncc2ccc1,7
+neg,val,3169,NEG-C021125,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,[M-H]-,518769,518771,324.15783,3,30.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,4
+neg,val,3170,NEG-C021134,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,[M-H]-,34278,34280,352.87698,58,20.0,Oc1c(Sc2c(O)c(Cl)cc(Cl)c2)cc(Cl)cc1Cl,12
+neg,val,3171,NEG-C021139,Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1,[M-H]-,82935,82937,308.06115,12,45.0,Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1,7
+neg,val,3172,NEG-C021148,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]-,405167,405169,575.1195,61,20.0,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,val,3173,NEG-C021153,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[M-H]-,405346,405348,577.13515,143,20.0,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,7
+neg,val,3174,NEG-C021154,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,[M-H]-,88845,88847,289.07176,81,20.0,Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1,4
+neg,val,3175,NEG-C021160,Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,[M-H]-,58435,58437,243.06628,32,60.0,Oc1cc(/C=C/c2cc(O)c(O)cc2)cc(O)c1,4
+neg,val,3176,NEG-C021172,Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1,[M-H]-,54144,54146,303.96148,39,45.0,Oc1ccc(-c2nc3c(o2)c(Br)cc(O)c3)cc1,4
+neg,val,3177,NEG-C021180,Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1,[M-H]-,266219,266221,315.16018,72,20.0,Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1,4
+neg,val,3178,NEG-C021181,Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1,[M-H]-,266193,266195,299.16527,13,20.0,Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1,4
+neg,val,3179,NEG-C021186,Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1,[M-H]-,88813,88815,273.07685,56,30.0,Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1,4
+neg,val,3180,NEG-C021187,Oc1ccc2ccc3cccc4ccc1c2c34,[M-H]-,116063,116065,217.06589,3,20.0,Oc1c2ccc3cccc4c3c2c(cc1)cc4,0
+neg,val,3181,NEG-C021188,Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1,[M-H]-,238809,238811,423.00983,29,45.0,Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1,4
+neg,val,3182,NEG-C021189,Oc1cccc(CNc2ncnc3nc[nH]c23)c1,[M-H]-,22804,22806,240.08908,24,60.0,Oc1cccc(CNc2c3[nH]cnc3ncn2)c1,4
+neg,val,3183,NEG-C021216,[N-]=[N+]=NCc1cccc(/C(O)=C/C(=O)C(=O)O)c1,[M-H]-,20843,20845,246.05203,6,15.0,[N-]=[N+]=NCc1cc(/C(O)=C/C(=O)C(=O)O)ccc1,4
+neg,val,3184,NEG-C021234,c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1,[M-H]-,160274,160276,301.12072,35,60.0,c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1,7
+neg,val,3185,NEG-C021237,c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1,[M-H]-,124627,124629,292.12038,9,30.0,c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1,4
+neg,val,3186,NEG-C021241,c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1,[M-H]-,55791,55793,309.0564,26,60.0,c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1,7
+neg,val,3187,NEG-C021256,c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1,[M-H]-,176821,176823,308.15168,17,45.0,c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1,5
+neg,val,3188,NEG-C021263,c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1,[M-H]-,90992,90994,284.08631,5,60.0,c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1,3
+neg,val,3189,NEG-C021266,c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1,[M-H]-,256908,256910,334.16733,7,60.0,c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1,4
+neg,val,3190,NEG-C021269,c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12,[M-H]-,131597,131599,278.14112,7,60.0,c1ccc2c(c1)CCCC2CNc1c2cn[nH]c2ncn1,4
+neg,val,3191,NEG-C021281,c1cncc(-c2nc3c(c(NCc4nc(C5CC5)no4)n2)CCC3)c1,[M-H]-,211950,211952,333.14693,8,20.0,c1cc(-c2nc3c(CCC3)c(NCc3nc(C4CC4)no3)n2)cnc1,4
+neg,val,3192,NEG-C021282,c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1,[M-H]-,241905,241907,299.13022,8,45.0,c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1,7