diff --git "a/queries/pos_test_queries.csv" "b/queries/pos_test_queries.csv"
new file mode 100644--- /dev/null
+++ "b/queries/pos_test_queries.csv"
@@ -0,0 +1,6203 @@
+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
+pos,test,0,POS-C000006,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,[M+H]+,477532,477534,410.01348,9,20.0,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,4
+pos,test,1,POS-C000023,Brc1ccc(CCN2CCN(c3ccncn3)CC2)cc1,[M+H]+,136516,136518,347.08659,95,20.0,Brc1ccc(CCN2CCN(c3ccncn3)CC2)cc1,6
+pos,test,2,POS-C000026,Brc1ccc(CNCCCSc2ncccn2)cc1,[M+H]+,65102,65104,338.03211,26,30.0,Brc1ccc(CNCCCSc2ncccn2)cc1,7
+pos,test,3,POS-C000029,Brc1ccc(CNc2cc(C3CC3)ncn2)cc1,[M+H]+,60041,60043,304.04439,24,20.0,Brc1ccc(CNc2cc(C3CC3)ncn2)cc1,7
+pos,test,4,POS-C000031,Brc1ccc(CSc2nc3ccccc3o2)cc1,[M+H]+,55131,55133,319.97392,46,15.0,Brc1ccc(CSc2nc3ccccc3o2)cc1,4
+pos,test,5,POS-C000035,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,[M+H]+,54528,54530,332.9804,30,20.0,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,9
+pos,test,6,POS-C000037,Brc1ccc(SCCc2nc3ccccc3o2)cc1,[M+H]+,83090,83092,333.98957,24,60.0,Brc1ccc(SCCc2nc3ccccc3o2)cc1,7
+pos,test,7,POS-C000039,Brc1ccc(SCc2noc(-c3ccco3)n2)nc1,[M+H]+,34485,34487,337.95934,92,20.0,Brc1cnc(SCc2noc(-c3ccco3)n2)cc1,4
+pos,test,8,POS-C000051,Brc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1,[M+H]+,116175,116177,343.00767,34,45.0,Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1,7
+pos,test,9,POS-C000054,Brc1cccc(C2(CNc3ncccn3)CCOCC2)c1,[M+H]+,133066,133068,348.0706,38,20.0,Brc1cccc(C2(CNc3ncccn3)CCOCC2)c1,7
+pos,test,10,POS-C000055,Brc1cccc(C2(CNc3nnc(C4CC4)o3)CCOCC2)c1,[M+H]+,178274,178276,378.08116,18,20.0,Brc1cccc(C2(CNc3nnc(C4CC4)o3)CCOCC2)c1,7
+pos,test,11,POS-C000058,Brc1ccccc1CN1CCN(Cc2ccco2)CC1,[M+H]+,136506,136508,335.07535,13,20.0,Brc1ccccc1CN1CCN(Cc2ccco2)CC1,7
+pos,test,12,POS-C000060,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,[M+H]+,453354,453356,330.03488,150,20.0,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,7
+pos,test,13,POS-C000077,Brc1cnn(C2CC3CCC(C2)N3CCCOc2ccccc2)c1,[M+H]+,263627,263629,390.11755,9,20.0,Brc1cn(C2CC3CCC(C2)N3CCCOc2ccccc2)nc1,7
+pos,test,14,POS-C000078,Brc1cnn(C2CC3CCC(C2)N3Cc2ccncc2)c1,[M+H]+,136526,136528,347.08659,16,20.0,Brc1cnn(C2CC3CCC(C2)N3Cc2ccncc2)c1,7
+pos,test,15,POS-C000083,Brc1cnn(CC2CN(CCn3ccnn3)C2)c1,[M+H]+,16175,16177,311.06143,117,60.0,Brc1cn(CC2CN(CCn3ccnn3)C2)nc1,7
+pos,test,16,POS-C000086,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,[M+H]+,505658,505660,340.0226,125,45.0,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,7
+pos,test,17,POS-C000087,Brc1cnn(CC2CN(c3nccn4nccc34)C2)c1,[M+H]+,39285,39287,333.04578,72,60.0,Brc1cnn(CC2CN(c3nccn4nccc34)C2)c1,7
+pos,test,18,POS-C000091,C#CC(C)(C)N1CNC(=S)NC1,[M+H]+,558663,558665,184.09029,16,15.0,C#CC(C)(C)N1CNC(=S)NC1,12
+pos,test,19,POS-C000107,C#CCNC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1,[M+H]+,274954,274956,358.12985,135,20.0,C#CCNC(=O)c1c2cnn(Cc3ccco3)c2nc(-c2cnccc2)c1,4
+pos,test,20,POS-C000117,C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC,[M+H]+,384852,384854,484.15214,13,15.0,C#CCOc1c(OC)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl,4
+pos,test,21,POS-C000123,C#CCSc1nc2ccccc2c2nc(-c3cccnc3)nn12,[M+H]+,156251,156253,318.08079,135,20.0,C#CCSc1nc2ccccc2c2nc(-c3cnccc3)nn12,9
+pos,test,22,POS-C000124,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,[M+H]+,488734,488736,313.21621,15,20.0,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,4
+pos,test,23,POS-C000128,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,[M+H]+,325642,325644,328.2271,47,45.0,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,7
+pos,test,24,POS-C000148,C(#Cc1ccccc1)CNCCSc1nnnn1-c1ccccc1,[M+H]+,208101,208103,336.12774,97,20.0,C(#Cc1ccccc1)CNCCSc1nnnn1-c1ccccc1,7
+pos,test,25,POS-C000157,C(=N\Nc1nc2ccccc2s1)\c1cccc(Oc2ccccc2)c1,[M+H]+,274860,274862,346.10086,51,30.0,C(=N\Nc1nc2ccccc2s1)\c1cc(Oc2ccccc2)ccc1,7
+pos,test,26,POS-C000158,C/C(=C(/CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,[M+H]+,372174,372176,563.22172,149,20.0,C/C(=C(/CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,7
+pos,test,27,POS-C000173,C/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO,[M+H]+,326243,326245,347.22168,65,15.0,C/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO,7
+pos,test,28,POS-C000181,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,[M+H]+,389704,389706,494.25709,150,20.0,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,4
+pos,test,29,POS-C000190,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1,[M+H]+,494559,494561,518.08223,37,30.0,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,4
+pos,test,30,POS-C000195,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,[M+H]+,374383,374385,416.17688,19,30.0,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,7
+pos,test,31,POS-C000200,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,[M+H]+,513147,513149,314.10701,30,15.0,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,4
+pos,test,32,POS-C000208,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,[M+H]+,38660,38662,309.03621,21,20.0,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,4
+pos,test,33,POS-C000210,C/C(=N\NC(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1,[M+H]+,306939,306941,330.16009,11,20.0,C/C(=N\NC(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1,8
+pos,test,34,POS-C000215,C/C(=N\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1,[M+H]+,128901,128903,309.14583,53,60.0,C/C(=N\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1,20
+pos,test,35,POS-C000220,C/C(=N\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1,[M+H]+,86542,86544,332.0393,93,20.0,C/C(=N\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1,4
+pos,test,36,POS-C000222,C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccccc1,[M+H]+,286978,286980,323.1754,61,20.0,C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccccc1,7
+pos,test,37,POS-C000225,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,[M+H]+,249268,249270,322.155,28,60.0,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,7
+pos,test,38,POS-C000231,C/C(=N\NC(=O)c1ccco1)c1cc(Cl)sc1Cl,[M+H]+,19776,19778,302.97563,87,20.0,C/C(=N\NC(=O)c1ccco1)c1c(Cl)sc(Cl)c1,9
+pos,test,39,POS-C000236,C/C(=N\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,[M+H]+,56015,56017,308.03519,53,20.0,C/C(=N\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,4
+pos,test,40,POS-C000240,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,[M+H]+,449206,449208,322.0298,22,20.0,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,4
+pos,test,41,POS-C000246,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,[M+H]+,330998,331000,486.04815,40,20.0,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,4
+pos,test,42,POS-C000248,C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C,[M+H]+,57979,57981,318.08193,13,30.0,C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C,15
+pos,test,43,POS-C000258,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,[M+H]+,546943,546945,424.14225,20,15.0,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,4
+pos,test,44,POS-C000268,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1,[M+H]+,458947,458949,247.13287,51,60.0,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C,4
+pos,test,45,POS-C000269,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,[M+H]+,497574,497576,499.28026,80,30.0,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,7
+pos,test,46,POS-C000272,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O,[M+H]+,542299,542301,387.14383,8,60.0,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,7
+pos,test,47,POS-C000283,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C,[M+H]+,422464,422466,832.35388,109,20.0,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C,4
+pos,test,48,POS-C000290,C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@]32CC[C@H]3C[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12,[M+H]+,420932,420934,793.43688,28,20.0,C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@]32CC[C@H]3C[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12,4
+pos,test,49,POS-C000293,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]+,426194,426196,1131.55818,21,15.0,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
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+pos,test,61,POS-C000361,C1CNCCNCCNCCN1,[M+H]+,436643,436645,173.17607,46,45.0,C1CNCCNCCNCCN1,7
+pos,test,62,POS-C000366,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,[M+H]+,406845,406847,511.26903,107,20.0,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,7
+pos,test,63,POS-C000369,C=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1,[M+H]+,185306,185308,272.1645,6,20.0,C=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1,7
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+pos,test,87,POS-C000580,C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O,[M+H]+,338780,338782,401.15948,40,20.0,C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O,4
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+pos,test,96,POS-C000606,C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O,[M+H]+,366640,366642,432.20302,22,45.0,C=CCCn1cc(-c2c3ncn(C)c3cc(C(=O)N3CCOCC3)c2)c2c([nH]cc2)c1=O,7
+pos,test,97,POS-C000617,C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1,[M+H]+,412603,412605,674.24866,63,20.0,C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1,4
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+pos,test,2535,POS-C016740,COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](c2cccc(F)c2)C1,[M+H]+,393144,393146,556.20244,7,20.0,COc1c(S(=O)(=O)N2C[C@@H](CN3CCN(c4ccccn4)CC3)[C@H](c3cc(F)ccc3)C2)ccc([N+](=O)[O-])c1,4
+pos,test,2536,POS-C016745,COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S,[M+H]+,207139,207141,340.11142,60,30.0,COc1cc2c(cc1/C=N/NC(N)=S)oc(C)c2-c1ccccc1,4
+pos,test,2537,POS-C016751,COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,398944,398946,607.16575,28,60.0,COc1c(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3cc4c(cc3)OCO4)c(=O)c2c1,7
+pos,test,2538,POS-C016755,COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O,[M+H]+,215874,215876,362.12343,22,20.0,COc1c(O)c(C=O)c2oc(=O)c(CC(=O)N3CCOCC3)c(C)c2c1,4
+pos,test,2539,POS-C016766,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,[M+H]+,81932,81934,364.00914,9,20.0,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,5
+pos,test,2540,POS-C016770,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,[M+H]+,402697,402699,514.24488,10,20.0,COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1,4
+pos,test,2541,POS-C016772,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,[M+H]+,413735,413737,633.25192,39,20.0,COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1,4
+pos,test,2542,POS-C016777,COc1cc2c(c(O)c1OC)c(=O)c1cccc(O)c1n2C,[M+H]+,125292,125294,302.1023,51,60.0,COc1c(OC)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1,4
+pos,test,2543,POS-C016783,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@H](C)[C@H](C)C2,[M+H]+,371482,371484,417.22717,4,30.0,COc1c(OC)c(OC)c2c(c1)C[C@@H](C)[C@@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,15
+pos,test,2544,POS-C016795,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2,[M+H]+,157103,157105,313.07066,34,45.0,COc1c2c3c(C(=O)CC3)c(=O)oc2c2c(c1)O[C@H]1OC=C[C@@H]21,7
+pos,test,2545,POS-C016801,COc1cc2c(cc1C(C)=O)C=CC(C)(C)O2,[M+H]+,67699,67701,233.11722,80,45.0,COc1c(C(C)=O)cc2C=CC(C)(C)Oc2c1,7
+pos,test,2546,POS-C016822,COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31,[M+H]+,215749,215751,314.13868,16,15.0,COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31,4
+pos,test,2547,POS-C016830,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2,[M+H]+,472156,472158,326.12993,150,60.0,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,15
+pos,test,2548,POS-C016832,COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3,[M+H]+,285946,285948,340.15433,25,30.0,COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3,7
+pos,test,2549,POS-C016834,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2,[M+H]+,544951,544953,360.17065,7,20.0,COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21,5
+pos,test,2550,POS-C016835,COc1cc2c(cc1OC)/C(=N/NC(=O)Cc1cccc3ccccc13)CCC2,[M+H]+,365379,365381,389.18597,19,20.0,COc1cc2c(cc1OC)/C(=N/NC(=O)Cc1cccc3ccccc13)CCC2,4
+pos,test,2551,POS-C016843,COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2,[M+H]+,267251,267253,360.19178,19,20.0,COc1c(OC)cc2c(c1)CCN(Cc1cn(C)nc1C)C2CC(=O)O,7
+pos,test,2552,POS-C016847,COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2,[M+H]+,221344,221346,328.16557,58,60.0,COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2,4
+pos,test,2553,POS-C016851,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2,[M+H]+,392630,392632,493.22456,59,60.0,COc1c(OC)cc2c(c1)CCN(C(=O)NC(C)C(=O)NCc1ccccn1)C2c1ccc(F)cc1,7
+pos,test,2554,POS-C016856,COc1cc2c(cc1OC)C1C(CC(C)C)C(=O)CCN1CC2,[M+H]+,270921,270923,318.20637,5,45.0,COc1cc2c(cc1OC)C1C(CC(C)C)C(=O)CCN1CC2,6
+pos,test,2555,POS-C016858,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,[M+H]+,542986,542988,324.19581,64,60.0,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,7
+pos,test,2556,POS-C016860,COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2,[M+H]+,321036,321038,356.18563,8,20.0,COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21,23
+pos,test,2557,POS-C016868,COc1cc2c(cc1OC)CCN(Cc1cnn(C(C)C)c1)CC2,[M+H]+,270037,270039,330.2176,10,60.0,COc1c(OC)cc2CCN(Cc3cn(C(C)C)nc3)CCc2c1,7
+pos,test,2558,POS-C016870,COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)C(C(=O)O)C2,[M+H]+,353611,353613,409.1758,150,20.0,COc1c(OC)cc2CN(C(=O)CCc3c[nH]c4ccccc34)C(C(=O)O)Cc2c1,4
+pos,test,2559,POS-C016871,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2,[M+H]+,308029,308031,452.12502,26,30.0,COc1c(OC)cc2CN(C(=O)CSc3nc(C)cc(C(F)(F)F)c3C#N)CCc2c1,4
+pos,test,2560,POS-C016875,COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccncc1)C(C)(C)C)CC2,[M+H]+,359601,359603,398.24382,15,30.0,COc1c(OC)cc2CN(C(=O)[C@@H](NCc3ccncc3)C(C)(C)C)CCc2c1,4
+pos,test,2561,POS-C016879,COc1cc2c(cc1OC)CN(C(=O)c1nc(C)cc(C)n1)CC2,[M+H]+,221391,221393,328.16557,13,20.0,COc1cc2c(cc1OC)CN(C(=O)c1nc(C)cc(C)n1)CC2,4
+pos,test,2562,POS-C016880,COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2,[M+H]+,223140,223142,332.14925,20,20.0,COc1c(OC)cc2CN(C(C)c3ccc(C(=O)O)o3)CCc2c1,4
+pos,test,2563,POS-C016882,COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2,[M+H]+,417684,417686,689.27182,6,20.0,COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1,1
+pos,test,2564,POS-C016885,COc1cc2c(cc1OC)CN(Cc1cc(F)cc(F)c1)CC2,[M+H]+,212885,212887,320.14566,129,20.0,COc1cc2c(cc1OC)CN(Cc1cc(F)cc(F)c1)CC2,7
+pos,test,2565,POS-C016899,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,[M+H]+,480498,480500,326.1863,10,20.0,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,8
+pos,test,2566,POS-C016900,COc1cc2c(cc1OC)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145,[M+H]+,317787,317789,369.18088,24,45.0,COc1c(OC)cc2c(c1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,7
+pos,test,2567,POS-C016906,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4,[M+H]+,354308,354310,397.16456,42,45.0,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4,7
+pos,test,2568,POS-C016907,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,[M+H]+,321048,321050,356.18563,46,45.0,COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21,15
+pos,test,2569,POS-C016910,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,[M+H]+,355852,355854,395.19653,150,20.0,COc1c(OC)cc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16,5
+pos,test,2570,POS-C016915,COc1cc2c(cc1OC)[C@H]1[C@@H](C)c3ccc(OC)c(OC)c3CN1CC2,[M+H]+,342718,342720,370.20128,99,60.0,COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)[C@H](C)[C@H]21,7
+pos,test,2571,POS-C016922,COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C,[M+H]+,417825,417827,623.31156,31,45.0,COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C,3
+pos,test,2572,POS-C016927,COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC,[M+H]+,175764,175766,314.14992,51,20.0,COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC,4
+pos,test,2573,POS-C016928,COc1cc2cc(C(=O)N[C@H](C(=O)O)c3ccccc3)[nH]c2c(OC)c1OC,[M+H]+,282714,282716,385.13941,150,20.0,COc1c(OC)c(OC)c2[nH]c(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2c1,4
+pos,test,2574,POS-C016931,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,[M+H]+,400451,400453,565.23112,150,20.0,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,4
+pos,test,2575,POS-C016940,COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,[M+H]+,136221,136223,371.09727,10,60.0,COc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(=O)ccc2c1,4
+pos,test,2576,POS-C016942,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,322454,322456,487.14462,9,60.0,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,4
+pos,test,2577,POS-C016949,COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1,[M+H]+,157368,157370,313.07383,14,60.0,COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1,7
+pos,test,2578,POS-C016955,COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC,[M+H]+,351978,351980,428.17802,93,20.0,COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC,4
+pos,test,2579,POS-C016956,COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1,[M+H]+,354514,354516,463.19515,39,45.0,COc1c(O[C@H]2CCOC2)cc2c(N[C@H](C)c3cc(C(F)(F)F)cc(N)c3)nc(C)nc2c1,7
+pos,test,2580,POS-C016967,COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC,[M+H]+,267790,267792,388.19793,6,20.0,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1,15
+pos,test,2581,POS-C016968,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,[M+H]+,257426,257428,384.16663,39,45.0,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1,15
+pos,test,2582,POS-C016971,COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC,[M+H]+,164875,164877,329.1132,11,20.0,COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC,12
+pos,test,2583,POS-C016972,COc1cc2ncc(-c3ccccc3)nc2cc1OC,[M+H]+,461533,461535,267.1128,44,60.0,COc1c(OC)cc2nc(-c3ccccc3)cnc2c1,6
+pos,test,2584,POS-C016979,COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC,[M+H]+,383281,383283,517.11365,150,20.0,COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC,18
+pos,test,2585,POS-C017001,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2,[M+H]+,376954,376956,501.16994,17,30.0,COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,7
+pos,test,2586,POS-C017008,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C,[M+H]+,335286,335288,460.15462,5,15.0,COc1c(OC(=O)N2CCN(C)C[C@H]2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1,4
+pos,test,2587,POS-C017014,COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC,[M+H]+,205479,205481,361.09179,11,20.0,COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC,7
+pos,test,2588,POS-C017033,COc1cc2oc(=O)ccc2cc1C(OC(=O)C=C(C)C)C(O)C(C)(C)O,[M+H]+,294127,294129,377.15948,10,45.0,COc1c(C(OC(=O)C=C(C)C)C(O)C(C)(C)O)cc2ccc(=O)oc2c1,3
+pos,test,2589,POS-C017039,COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,[M+H]+,54724,54726,309.00952,18,20.0,COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,4
+pos,test,2590,POS-C017049,COc1ccc(-c2c(C(=O)N3CCCC3)nc3ccccn23)cc1,[M+H]+,249248,249250,322.155,21,60.0,COc1ccc(-c2c(C(=O)N3CCCC3)nc3ccccn23)cc1,7
+pos,test,2591,POS-C017053,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,[M+H]+,316023,316025,430.14312,29,20.0,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,4
+pos,test,2592,POS-C017064,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC,[M+H]+,205333,205335,345.09688,60,20.0,COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1,14
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+pos,test,3266,POS-C021593,Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1,[M+H]+,37461,37463,230.08117,89,60.0,Cc1c(-c2ccccc2)cc(C(=O)O)c(=O)[nH]1,5
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+pos,test,3269,POS-C021626,Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1,[M+H]+,392024,392026,426.2176,5,15.0,Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccccc2)c2ccccc2[nH]1,7
+pos,test,3270,POS-C021628,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,[M+H]+,487408,487410,350.1863,40,60.0,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,7
+pos,test,3271,POS-C021632,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,[M+H]+,522256,522258,315.09619,71,20.0,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,4
+pos,test,3272,POS-C021633,Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1,[M+H]+,179945,179947,301.15467,82,20.0,Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1,7
+pos,test,3273,POS-C021638,Cc1[nH]cnc1CNC(=O)[C@]12CNC[C@H]1COC2,[M+H]+,31606,31608,251.15025,44,30.0,Cc1c(CNC(=O)[C@]23CNC[C@H]2COC3)nc[nH]1,7
+pos,test,3274,POS-C021646,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,307824,307826,398.1266,9,30.0,Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(-c2ccc(Cl)cc2)n[nH]1,7
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+pos,test,3278,POS-C021663,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12,[M+H]+,515692,515694,318.10486,104,60.0,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,7
+pos,test,3279,POS-C021673,Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1,[M+H]+,20396,20398,305.01448,19,20.0,Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1,4
+pos,test,3280,POS-C021674,Cc1[nH]ncc1C(=O)N1CCC(c2ccccc2)CC1,[M+H]+,137683,137685,270.16009,6,30.0,Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cn[nH]1,7
+pos,test,3281,POS-C021677,Cc1[nH]ncc1C(=O)NCC1(N2CCCCC2)CCCCC1,[M+H]+,197060,197062,305.23359,6,20.0,Cc1c(C(=O)NCC2(N3CCCCC3)CCCCC2)cn[nH]1,7
+pos,test,3282,POS-C021694,Cc1[nH]ncc1CNS(=O)(=O)N1CCCCC1C,[M+H]+,19123,19125,273.13797,140,20.0,Cc1c(CNS(=O)(=O)N2CCCCC2C)cn[nH]1,4
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+pos,test,3287,POS-C021721,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,[M+H]+,377422,377424,431.20777,71,20.0,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,6
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+pos,test,4394,POS-C029232,Cc1noc(CNC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,[M+H]+,222410,222412,388.16154,16,15.0,Cc1noc(CNC(=O)N2CCC(C(=O)Nc3cc4c(cc3)OCO4)CC2)n1,4
+pos,test,4395,POS-C029243,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,[M+H]+,14518,14520,268.07504,23,20.0,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,12
+pos,test,4396,POS-C029248,Cc1noc([C@H]2C[C@H](CNc3cnccn3)[C@H](O)C2)n1,[M+H]+,47409,47411,276.1455,22,20.0,Cc1noc([C@H]2C[C@H](CNc3nccnc3)[C@H](O)C2)n1,4
+pos,test,4397,POS-C029254,Cc1noc2nc(C(C)C)cc(C(=O)NCCc3c[nH]c4ccccc34)c12,[M+H]+,313720,313722,363.18155,18,20.0,Cc1noc2c1c(C(=O)NCCc1c[nH]c3ccccc13)cc(C(C)C)n2,4
+pos,test,4398,POS-C029282,Cc1nsc(N2CCN(c3cc(Cl)ccc3C)CC2)n1,[M+H]+,68091,68093,309.09352,23,45.0,Cc1nsc(N2CCN(c3cc(Cl)ccc3C)CC2)n1,7
+pos,test,4399,POS-C029285,Cc1nsc(N2CCN(c3nc(C(C)(C)C)nc(C)c3C)CC2)n1,[M+H]+,196166,196168,347.20124,61,60.0,Cc1nsc(N2CCN(c3nc(C(C)(C)C)nc(C)c3C)CC2)n1,5
+pos,test,4400,POS-C029295,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,[M+H]+,49053,49055,299.106,89,30.0,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,4
+pos,test,4401,POS-C029299,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,[M+H]+,546047,546049,443.17475,40,60.0,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,7
+pos,test,4402,POS-C029311,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cccc(C#N)c1,[M+H]+,276644,276646,332.13935,26,30.0,Cc1c(CCNC(=O)c2cccc(C#N)c2)nc(-c2ccccc2)o1,4
+pos,test,4403,POS-C029327,Cc1oc(=O)c(C)c(O)c1C,[M+H]+,501568,501570,155.07027,24,60.0,Cc1c(C)c(O)c(C)c(=O)o1,7
+pos,test,4404,POS-C029329,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,[M+H]+,316041,316043,462.13295,42,20.0,Cc1c(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2(C)C)oc(=O)o1,7
+pos,test,4405,POS-C029336,Cc1oc(C(C)C)cc1C(=O)NCC1CCCO1,[M+H]+,77535,77537,252.15942,70,20.0,Cc1c(C(=O)NCC2CCCO2)cc(C(C)C)o1,7
+pos,test,4406,POS-C029341,Cc1oc(C2CC2)nc1C(=O)O,[M+H]+,439025,439027,168.06552,150,20.0,Cc1c(C(=O)O)nc(C2CC2)o1,7
+pos,test,4407,POS-C029343,Cc1oc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc1C(=O)N(C)C,[M+H]+,224050,224052,396.13878,95,60.0,Cc1c(C(=O)N(C)C)nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)o1,4
+pos,test,4408,POS-C029344,Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1C,[M+H]+,355900,355902,411.19145,12,20.0,Cc1c(C)c2c(o1)c(C)c1oc(=O)c(CC(=O)N3CCC(C(N)=O)CC3)c(C)c1c2,4
+pos,test,4409,POS-C029354,Cc1oc2ncn(C)c(=O)c2c1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1,[M+H]+,287712,287714,367.17647,20,20.0,Cc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c2c(ncn(C)c2=O)o1,7
+pos,test,4410,POS-C029361,Cc1occc(=O)c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,193955,193957,421.13405,24,60.0,Cc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,4
+pos,test,4411,POS-C029362,Cc1occc1-c1cc(NC(=O)N2CC3CCCCC3C2)no1,[M+H]+,183232,183234,316.16557,42,20.0,Cc1c(-c2cc(NC(=O)N3CC4CCCCC4C3)no2)cco1,7
+pos,test,4412,POS-C029366,Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)o1,[M+H]+,43713,43715,310.0856,18,20.0,Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)o1,4
+pos,test,4413,POS-C029369,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,[M+H]+,462021,462023,326.10701,50,20.0,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,4
+pos,test,4414,POS-C029383,Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12,[M+H]+,84209,84211,301.0819,23,20.0,Cc1c(C(=O)NCc2c(C(=O)O)oc3ccccc23)nco1,4
+pos,test,4415,POS-C029384,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1,[M+H]+,516136,516138,327.10878,59,20.0,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,7
+pos,test,4416,POS-C029385,Cc1ocnc1C(=O)NCc1nc(C(C)(C)C)cs1,[M+H]+,46885,46887,280.11142,109,60.0,Cc1c(C(=O)NCc2nc(C(C)(C)C)cs2)nco1,7
+pos,test,4417,POS-C029387,Cc1ocnc1CNc1ncnc2sc(-c3ccccc3)cc12,[M+H]+,160131,160133,323.09611,28,60.0,Cc1c(CNc2c3cc(-c4ccccc4)sc3ncn2)nco1,7
+pos,test,4418,POS-C029391,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1,[M+H]+,54638,54640,338.02061,72,20.0,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1,4
+pos,test,4419,POS-C029392,Cc1onc(-c2c(Cl)cccc2Cl)c1CNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1,[M+H]+,405251,405253,562.12949,40,20.0,Cc1c(CNc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)c(-c2c(Cl)cccc2Cl)no1,4
+pos,test,4420,POS-C029393,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC1C,[M+H]+,170075,170077,337.11136,15,60.0,Cc1c(C(=O)NC2CCCC2C)c(-c2c(F)cccc2Cl)no1,7
+pos,test,4421,POS-C029404,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,[M+H]+,547249,547251,440.16385,23,30.0,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,4
+pos,test,4422,POS-C029418,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1,[M+H]+,519165,519167,301.1659,107,20.0,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,7
+pos,test,4423,POS-C029422,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1,[M+H]+,508560,508562,333.1591,60,20.0,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,7
+pos,test,4424,POS-C029426,Cc1oncc1C(=O)NCCc1ccc(-c2cnn(C)c2)s1,[M+H]+,94100,94102,317.10667,50,30.0,Cc1c(C(=O)NCCc2ccc(-c3cn(C)nc3)s2)cno1,7
+pos,test,4425,POS-C029432,Cc1oncc1CN1CCC(N(C)c2ncc(Cl)cn2)CC1,[M+H]+,105301,105303,322.14291,37,20.0,Cc1oncc1CN1CCC(N(C)c2ncc(Cl)cn2)CC1,4
+pos,test,4426,POS-C029454,Cc1sc(-n2cnnn2)c(C(=O)NCCc2c[nH]c3ccccc23)c1C,[M+H]+,212071,212073,367.13356,26,20.0,Cc1c(C)c(C(=O)NCCc2c[nH]c3ccccc23)c(-n2cnnn2)s1,4
+pos,test,4427,POS-C029458,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C,[M+H]+,514962,514964,310.15837,9,20.0,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,7
+pos,test,4428,POS-C029461,Cc1sc(C(=O)O)cc1CN1CCCC(C(C)(C)C)CC1,[M+H]+,196824,196826,310.18353,6,20.0,Cc1c(CN2CCCC(C(C)(C)C)CC2)cc(C(=O)O)s1,7
+pos,test,4429,POS-C029469,Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C,[M+H]+,484563,484565,374.18967,100,20.0,Cc1c(C(C)C)nc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)s1,4
+pos,test,4430,POS-C029476,Cc1sc(NC(=O)CCC2CCNC2)nc1-c1ccc2c(c1)CCC2,[M+H]+,295285,295287,356.17911,150,20.0,Cc1c(-c2cc3c(cc2)CCC3)nc(NC(=O)CCC2CCNC2)s1,7
+pos,test,4431,POS-C029503,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,[M+H]+,354397,354399,457.14595,72,20.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@@H](CC(=O)OC(C)(C)C)N=C2c1ccc(Cl)cc1,4
+pos,test,4432,POS-C029506,Cc1sc2ccn(C)c(=O)c2c1C(=O)NC1CCCCCC1,[M+H]+,186644,186646,319.14747,14,30.0,Cc1sc2ccn(C)c(=O)c2c1C(=O)NC1CCCCCC1,7
+pos,test,4433,POS-C029508,Cc1sc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1C,[M+H]+,215412,215414,314.12093,3,20.0,Cc1sc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1C,4
+pos,test,4434,POS-C029518,Cc1sc2nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc3c2c1C,[M+H]+,267905,267907,416.18632,21,20.0,Cc1c(C)c2c(nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc23)s1,4
+pos,test,4435,POS-C029521,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,[M+H]+,455280,455282,357.10496,6,20.0,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,6
+pos,test,4436,POS-C029533,Cc1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C,[M+H]+,219639,219641,325.14814,131,20.0,Cc1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C,4
+pos,test,4437,POS-C029548,ClCc1nn(C2CCOCC2)c2ncccc12,[M+H]+,26247,26249,252.08982,8,15.0,ClCc1nn(C2CCOCC2)c2ncccc12,4
+pos,test,4438,POS-C029560,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,[M+H]+,460785,460787,314.05132,12,45.0,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,7
+pos,test,4439,POS-C029564,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,[M+H]+,274440,274442,347.1058,34,60.0,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,5
+pos,test,4440,POS-C029574,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,[M+H]+,118409,118411,386.98869,23,60.0,Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1,15
+pos,test,4441,POS-C029583,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,[M+H]+,532891,532893,411.02508,21,30.0,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,12
+pos,test,4442,POS-C029610,Clc1ccc(N2CCN(c3ccc4nncn4n3)CC2)cc1,[M+H]+,89586,89588,315.11195,92,20.0,Clc1ccc(N2CCN(c3ccc4nncn4n3)CC2)cc1,7
+pos,test,4443,POS-C029611,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,[M+H]+,523851,523853,315.1371,74,20.0,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,4
+pos,test,4444,POS-C029624,Clc1ccc(OCc2ccccc2)c(CNCc2ccncc2)c1,[M+H]+,279145,279147,339.12587,26,20.0,Clc1ccc(OCc2ccccc2)c(CNCc2ccncc2)c1,7
+pos,test,4445,POS-C029632,Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1,[M+H]+,144865,144867,321.14767,13,30.0,Clc1cc2ncnc(NCCCCN3CCOCC3)c2cc1,4
+pos,test,4446,POS-C029635,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,[M+H]+,460579,460581,329.03553,29,45.0,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,4
+pos,test,4447,POS-C029637,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,[M+H]+,248154,248156,311.13095,23,20.0,Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2,15
+pos,test,4448,POS-C029641,Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1,[M+H]+,54115,54117,306.96321,19,20.0,Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1,11
+pos,test,4449,POS-C029648,Clc1ccc2ncnc(N3C4CCC3c3cn[nH]c3C4)c2c1,[M+H]+,120130,120132,312.10105,74,20.0,Clc1cc2c(N3C4CCC3c3c(C4)[nH]nc3)ncnc2cc1,15
+pos,test,4450,POS-C029660,Clc1cccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1,[M+H]+,116354,116356,315.0531,7,20.0,Clc1cccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1,7
+pos,test,4451,POS-C029675,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,[M+H]+,460687,460689,343.04149,49,45.0,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,4
+pos,test,4452,POS-C029682,Clc1cccc(Cl)c1NC1=NCCN1,[M+H]+,445974,445976,230.02463,16,20.0,Clc1cccc(Cl)c1NC1=NCCN1,24
+pos,test,4453,POS-C029690,Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1,[M+H]+,273959,273961,332.0949,36,60.0,Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1,4
+pos,test,4454,POS-C029691,Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12,[M+H]+,238669,238671,346.0854,40,60.0,Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12,12
+pos,test,4455,POS-C029694,Clc1ccccc1-c1csc2ncnc(NC3CC3)c12,[M+H]+,83379,83381,302.05132,11,20.0,Clc1ccccc1-c1csc2ncnc(NC3CC3)c12,7
+pos,test,4456,POS-C029702,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,[M+H]+,512370,512372,301.08506,8,20.0,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,7
+pos,test,4457,POS-C029706,Clc1ccccc1COc1ccc(CNCC2CCNCC2)cc1,[M+H]+,294327,294329,345.17282,9,15.0,Clc1ccccc1COc1ccc(CNCC2CCNCC2)cc1,4
+pos,test,4458,POS-C029716,Clc1ccccc1OC1CCN(c2cnccn2)CC1,[M+H]+,91990,91992,290.10547,62,45.0,Clc1ccccc1OC1CCN(c2nccnc2)CC1,7
+pos,test,4459,POS-C029722,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,[M+H]+,451120,451122,319.05272,35,30.0,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,7
+pos,test,4460,POS-C029729,Clc1cnc(OC2CCN(c3ncnc4c3CCCC4)CC2)nc1,[M+H]+,178712,178714,346.14291,39,60.0,Clc1cnc(OC2CCN(c3ncnc4c3CCCC4)CC2)nc1,7
+pos,test,4461,POS-C029732,Clc1cnccc1N1CC(N2CCc3sccc3C2)C1,[M+H]+,92246,92248,306.08262,13,45.0,Clc1cnccc1N1CC(N2CCc3sccc3C2)C1,7
+pos,test,4462,POS-C029746,Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1,[M+H]+,268159,268161,408.16193,107,20.0,Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1,9
+pos,test,4463,POS-C029750,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,[M+H]+,85397,85399,333.05714,36,60.0,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,4
+pos,test,4464,POS-C029755,Cn1c(-c2cccc3cccnc23)nnc1N1CCCC1,[M+H]+,131601,131603,280.15567,59,20.0,Cn1c(-c2c3ncccc3ccc2)nnc1N1CCCC1,5
+pos,test,4465,POS-C029768,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2Cc1ccccc1Cl,[M+H]+,331139,331141,422.13783,65,60.0,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2Cc1ccccc1Cl,7
+pos,test,4466,POS-C029786,Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(Cl)c2cc(Cl)ccc21,[M+H]+,155936,155938,344.03519,55,20.0,Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(Cl)c2cc(Cl)ccc21,7
+pos,test,4467,POS-C029792,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,[M+H]+,251657,251659,407.15254,41,45.0,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21,15
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+pos,test,4700,POS-C031395,Fc1ccccc1C1CCN(c2ncnc3[nH]ccc23)C1,[M+H]+,123605,123607,283.13535,117,20.0,Fc1ccccc1C1CCN(c2c3cc[nH]c3ncn2)C1,5
+pos,test,4701,POS-C031400,Fc1ccccc1COc1cccc(CNCC2CCCO2)c1,[M+H]+,258619,258621,316.17073,21,60.0,Fc1ccccc1COc1cccc(CNCC2CCCO2)c1,7
+pos,test,4702,POS-C031404,Fc1ccccc1COc1ccccc1CNc1nccs1,[M+H]+,522246,522248,315.09619,19,30.0,Fc1ccccc1COc1ccccc1CNc1nccs1,4
+pos,test,4703,POS-C031411,Fc1ccccc1OCCSc1nc2ccccc2s1,[M+H]+,83879,83881,306.04171,55,20.0,Fc1ccccc1OCCSc1nc2ccccc2s1,7
+pos,test,4704,POS-C031414,Fc1cnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)nc1,[M+H]+,164320,164322,310.14625,7,20.0,Fc1cnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)nc1,7
+pos,test,4705,POS-C031421,Fc1cnc(N2CCN(c3ncnc4sccc34)CC2)nc1,[M+H]+,59482,59484,317.09792,5,20.0,Fc1cnc(N2CCN(c3ncnc4sccc34)CC2)nc1,4
+pos,test,4706,POS-C031438,Ic1ccc2scc(CN3CCCCC3)c2c1,[M+H]+,66320,66322,358.01209,15,20.0,Ic1cc2c(cc1)scc2CN1CCCCC1,7
+pos,test,4707,POS-C031447,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21,[M+H]+,200300,200302,307.10772,30,60.0,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)N1CCc2ccccc21,4
+pos,test,4708,POS-C031461,N#CC1CCN(C(=O)c2cccnc2OC2CCOC2)CC1,[M+H]+,138629,138631,302.14992,38,20.0,N#CC1CCN(C(=O)c2cccnc2OC2CCOC2)CC1,4
+pos,test,4709,POS-C031463,N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21,[M+H]+,282160,282162,305.16484,22,60.0,N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21,4
+pos,test,4710,POS-C031473,N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc3ccccc23)n1,[M+H]+,361832,361834,428.15173,113,20.0,N#CCCn1cc(C(=O)Nc2cc(C(N)=O)c(F)cc2)c(-c2cccc3ccccc23)n1,4
+pos,test,4711,POS-C031474,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,[M+H]+,515719,515721,372.0761,33,60.0,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,7
+pos,test,4712,POS-C031481,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,[M+H]+,527166,527168,325.08054,18,20.0,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,7
+pos,test,4713,POS-C031484,N#CC[C@@H]1CNCCN1C(=O)OCc1ccccc1,[M+H]+,68767,68769,260.13935,36,20.0,N#CC[C@@H]1CNCCN1C(=O)OCc1ccccc1,4
+pos,test,4714,POS-C031493,N#CSc1cc(SC#N)c(N)nc1N,[M+H]+,501381,501383,224.00591,12,20.0,N#CSc1c(N)nc(N)c(SC#N)c1,4
+pos,test,4715,POS-C031497,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,[M+H]+,446907,446909,253.09313,51,20.0,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,4
+pos,test,4716,POS-C031499,N#Cc1c(-c2ccc3c(c2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2,[M+H]+,273563,273565,345.08698,17,20.0,N#Cc1c(-c2cc3c(cc2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2,4
+pos,test,4717,POS-C031509,N#Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2,[M+H]+,278328,278330,411.09439,83,60.0,N#Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2,4
+pos,test,4718,POS-C031511,N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC(CCO)CC2)n1,[M+H]+,216837,216839,358.16738,46,30.0,N#Cc1c(-n2ccc(NC(=O)N3CCC(CCO)CC3)n2)cccc1F,4
+pos,test,4719,POS-C031520,N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2,[M+H]+,391459,391461,436.21319,55,60.0,N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2,7
+pos,test,4720,POS-C031521,N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)CC2CC2)cc1,[M+H]+,257476,257478,416.1387,10,30.0,N#Cc1c(NC(=O)c2ccc(S(=O)(=O)CC3CC3)cc2)[nH]nc1N1CCOCC1,4
+pos,test,4721,POS-C031522,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,[M+H]+,279860,279862,399.14631,100,20.0,N#Cc1c2c(cc(F)c1N1C[C@@H]3NCCO[C@H]3C1)c(=O)c(C(=O)O)cn2C1CC1,9
+pos,test,4722,POS-C031542,N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F,[M+H]+,240004,240006,389.12199,60,60.0,N#Cc1c(C(F)(F)F)ncc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c1,15
+pos,test,4723,POS-C031543,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,[M+H]+,242674,242676,402.095,25,60.0,N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1,7
+pos,test,4724,POS-C031561,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1,[M+H]+,391377,391379,567.18969,22,20.0,N#Cc1cc2cc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c(O)cc2n1Cc1c[nH]nc1,4
+pos,test,4725,POS-C031562,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1,[M+H]+,349787,349789,471.15733,19,20.0,N#Cc1cc2c(ccc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c2)[nH]1,7
+pos,test,4726,POS-C031576,N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)c(F)c1,[M+H]+,245568,245570,324.15067,11,20.0,N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)c(F)c1,7
+pos,test,4727,POS-C031577,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,[M+H]+,527044,527046,335.06941,3,20.0,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,4
+pos,test,4728,POS-C031580,N#Cc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1,[M+H]+,330375,330377,326.16517,10,30.0,N#Cc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1,4
+pos,test,4729,POS-C031591,N#Cc1ccc(CN2CCOC(C(=O)NC3CC3)C2)c(F)c1,[M+H]+,134203,134205,304.14558,17,20.0,N#Cc1ccc(CN2CCOC(C(=O)NC3CC3)C2)c(F)c1,7
+pos,test,4730,POS-C031592,N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1,[M+H]+,406257,406259,467.28054,39,60.0,N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1,6
+pos,test,4731,POS-C031614,N#Cc1ccc(N2CCN(c3ccc(C4CC4)nn3)CC2)nc1,[M+H]+,173079,173081,307.16657,10,20.0,N#Cc1ccc(N2CCN(c3ccc(C4CC4)nn3)CC2)nc1,4
+pos,test,4732,POS-C031615,N#Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1,[M+H]+,162707,162709,306.13494,48,20.0,N#Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1,4
+pos,test,4733,POS-C031626,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,[M+H]+,485742,485744,344.13935,4,30.0,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,4
+pos,test,4734,POS-C031630,N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1,[M+H]+,375205,375207,490.13659,39,60.0,N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2,4
+pos,test,4735,POS-C031640,N#Cc1cccc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c1,[M+H]+,240564,240566,330.13494,17,60.0,N#Cc1cccc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c1,4
+pos,test,4736,POS-C031642,N#Cc1cccc(C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)c1,[M+H]+,161465,161467,343.09563,15,60.0,N#Cc1cccc(C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)c1,7
+pos,test,4737,POS-C031652,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,[M+H]+,520163,520165,320.14272,11,20.0,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,7
+pos,test,4738,POS-C031654,N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1,[M+H]+,167944,167946,344.10634,40,20.0,N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1,4
+pos,test,4739,POS-C031655,N#Cc1cccc(N2CCC(Oc3ccncc3Br)C2)n1,[M+H]+,84981,84983,345.03455,15,20.0,N#Cc1cccc(N2CCC(Oc3ccncc3Br)C2)n1,7
+pos,test,4740,POS-C031667,N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O,[M+H]+,302951,302953,374.09577,45,30.0,N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O,4
+pos,test,4741,POS-C031670,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,[M+H]+,521659,521661,317.11453,17,20.0,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,7
+pos,test,4742,POS-C031677,N#Cc1cccnc1N1CCC(CNC(=O)c2cccs2)CC1,[M+H]+,172902,172904,327.12741,22,60.0,N#Cc1cccnc1N1CCC(CNC(=O)c2cccs2)CC1,7
+pos,test,4743,POS-C031680,N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,[M+H]+,383724,383726,451.1877,25,60.0,N#Cc1c(N2CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)nccc1,4
+pos,test,4744,POS-C031682,N#Cc1cccnc1N1CCOC(C(=O)N2CCSCC2)C1,[M+H]+,100437,100439,319.12232,51,60.0,N#Cc1cccnc1N1CCOC(C(=O)N2CCSCC2)C1,7
+pos,test,4745,POS-C031688,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,[M+H]+,528133,528135,317.15092,67,20.0,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,7
+pos,test,4746,POS-C031690,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,[M+H]+,519857,519859,317.14306,19,30.0,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,7
+pos,test,4747,POS-C031693,N#Cc1ccnc(N2CCOC(C(=O)N3CCOCC3)C2)c1,[M+H]+,100806,100808,303.14517,44,60.0,N#Cc1ccnc(N2CCOC(C(=O)N3CCOCC3)C2)c1,7
+pos,test,4748,POS-C031695,N#Cc1ccnc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1,[M+H]+,243183,243185,391.13764,15,20.0,N#Cc1cc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)ncc1,4
+pos,test,4749,POS-C031701,N#Cc1ccnc(OCC2CCN(CCn3cccn3)CC2)c1,[M+H]+,184393,184395,312.18189,7,20.0,N#Cc1ccnc(OCC2CCN(CCn3cccn3)CC2)c1,7
+pos,test,4750,POS-C031705,N#Cc1ccncc1N1CCOC(C(=O)N2CCOCC2)C1,[M+H]+,100724,100726,303.14517,47,45.0,N#Cc1ccncc1N1CCOC(C(=O)N2CCOCC2)C1,4
+pos,test,4751,POS-C031713,N#Cc1cnc(N2CCC(COc3ccc(F)cn3)C2)c(Cl)c1,[M+H]+,119914,119916,333.09129,28,30.0,N#Cc1cc(Cl)c(N2CCC(COc3ncc(F)cc3)C2)nc1,4
+pos,test,4752,POS-C031715,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1,[M+H]+,521864,521866,423.10548,105,20.0,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,4
+pos,test,4753,POS-C031722,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,[M+H]+,391882,391884,553.17925,12,20.0,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1cc(Cl)c(F)cc1,4
+pos,test,4754,POS-C031740,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,[M+H]+,391198,391200,453.19212,13,15.0,N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(Cc2cccc3ccccc23)n1,7
+pos,test,4755,POS-C031744,N#Cc1ncc2cc(CO)n(CCC3CCCCC3)c2n1,[M+H]+,143333,143335,285.17099,19,20.0,N#Cc1ncc2cc(CO)n(CCC3CCCCC3)c2n1,7
+pos,test,4756,POS-C031749,N#Cc1nccnc1N1CCC(COc2ccc(C3CC3)nn2)C1,[M+H]+,173237,173239,323.16148,31,60.0,N#Cc1nccnc1N1CCC(COc2ccc(C3CC3)nn2)C1,7
+pos,test,4757,POS-C031751,N#Cc1nccnc1N1CCC(Oc2ccncc2Br)C1,[M+H]+,57019,57021,346.0298,59,60.0,N#Cc1nccnc1N1CCC(Oc2ccncc2Br)C1,4
+pos,test,4758,POS-C031754,N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1,[M+H]+,181768,181770,337.18837,10,20.0,N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1,5
+pos,test,4759,POS-C031769,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,[M+H]+,528000,528002,305.13969,18,20.0,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,4
+pos,test,4760,POS-C031771,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,[M+H]+,244025,244027,348.1455,3,20.0,N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2,9
+pos,test,4761,POS-C031790,NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1,[M+H]+,45162,45164,316.13797,18,30.0,NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1,7
+pos,test,4762,POS-C031795,NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1,[M+H]+,274478,274480,324.11945,5,15.0,NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1,4
+pos,test,4763,POS-C031800,NC(=O)C1(CNc2cnc3cc(Cl)c(Cl)cc3n2)CCOCC1,[M+H]+,91935,91937,355.07231,7,15.0,NC(=O)C1(CNc2nc3cc(Cl)c(Cl)cc3nc2)CCOCC1,4
+pos,test,4764,POS-C031807,NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1,[M+H]+,130099,130101,354.12599,88,20.0,NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1,4
+pos,test,4765,POS-C031812,NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1,[M+H]+,170963,170965,316.14558,75,20.0,NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1,4
+pos,test,4766,POS-C031814,NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1,[M+H]+,70881,70883,312.11095,14,20.0,NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1,7
+pos,test,4767,POS-C031816,NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1,[M+H]+,186713,186715,303.17032,128,20.0,NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1,4
+pos,test,4768,POS-C031818,NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1,[M+H]+,138813,138815,334.12199,11,20.0,NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1,4
+pos,test,4769,POS-C031822,NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1,[M+H]+,96563,96565,288.13427,45,30.0,NC(=O)C1(O)CCN(C(=O)c2c3[nH]ccc3ccc2)CC1,4
+pos,test,4770,POS-C031823,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1,[M+H]+,476779,476781,348.19178,17,30.0,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,7
+pos,test,4771,POS-C031826,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,[M+H]+,460053,460055,336.14887,39,60.0,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,5
+pos,test,4772,POS-C031830,NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1,[M+H]+,143041,143043,321.1445,25,60.0,NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1,4
+pos,test,4773,POS-C031840,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,[M+H]+,189046,189048,343.1877,12,15.0,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,4
+pos,test,4774,POS-C031845,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3ccsc3[nH]2)CC1,[M+H]+,188190,188192,347.15362,23,60.0,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c([nH]2)scc3)CC1,7
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+pos,test,4847,POS-C032411,NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,[M+H]+,320745,320747,444.17,49,20.0,NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,12
+pos,test,4848,POS-C032414,NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,[M+H]+,22407,22409,371.01462,4,30.0,NS(=O)(=O)c1c(Cl)cc(NCc2cccs2)c(-c2n[nH]nn2)c1,3
+pos,test,4849,POS-C032419,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,[M+H]+,545220,545222,427.11446,67,60.0,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,4
+pos,test,4850,POS-C032431,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,[M+H]+,506122,506124,316.07841,47,60.0,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,4
+pos,test,4851,POS-C032440,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,[M+H]+,502542,502544,278.06276,38,60.0,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,4
+pos,test,4852,POS-C032444,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,[M+H]+,429245,429247,196.08156,20,30.0,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,4
+pos,test,4853,POS-C032469,N[C@@H](CCO)C(=O)O,[M+H]+,424896,424898,120.06552,33,20.0,N[C@@H](CCO)C(=O)O,4
+pos,test,4854,POS-C032475,N[C@@H](CSCCCO)C(=O)O,[M+H]+,429124,429126,180.06889,60,20.0,N[C@@H](CSCCCO)C(=O)O,10
+pos,test,4855,POS-C032477,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,13077,13079,205.09715,143,20.0,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,9
+pos,test,4856,POS-C032483,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,[M+H]+,456243,456245,525.90068,4,20.0,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,4
+pos,test,4857,POS-C032484,N[C@@H](Cc1ccc(O)c(-c2cc(C[C@H](N)C(=O)O)ccc2O)c1)C(=O)O,[M+H]+,218126,218128,361.13941,20,20.0,N[C@@H](Cc1cc(-c2c(O)ccc(C[C@H](N)C(=O)O)c2)c(O)cc1)C(=O)O,4
+pos,test,4858,POS-C032491,N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O,[M+H]+,161860,161862,299.11903,37,20.0,N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O,9
+pos,test,4859,POS-C032492,N[C@@H](Cc1cccc2ccccc12)C(=O)O,[M+H]+,40751,40753,216.1019,15,30.0,N[C@@H](Cc1cccc2ccccc12)C(=O)O,4
+pos,test,4860,POS-C032498,N[C@@H](Cc1ccccn1)c1ccccc1,[M+H]+,41959,41961,199.12297,28,20.0,N[C@@H](Cc1ccccn1)c1ccccc1,4
+pos,test,4861,POS-C032517,N[C@@H]1c2ccccc2CC12CCNCC2,[M+H]+,508219,508221,203.15427,91,20.0,N[C@@H]1c2ccccc2CC12CCNCC2,4
+pos,test,4862,POS-C032522,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,[M+H]+,452554,452556,282.12707,138,20.0,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,4
+pos,test,4863,POS-C032523,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,[M+H]+,552957,552959,535.22637,14,60.0,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,15
+pos,test,4864,POS-C032534,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,[M+H]+,139500,139502,334.13975,17,30.0,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,4
+pos,test,4865,POS-C032557,Nc1[nH]c(=O)nc2nc[nH]c12,[M+H]+,427535,427537,152.05669,9,45.0,Nc1[nH]c(=O)nc2nc[nH]c12,3
+pos,test,4866,POS-C032560,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,[M+H]+,119600,119602,308.09644,74,60.0,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,4
+pos,test,4867,POS-C032576,Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O,[M+H]+,333060,333062,404.17172,9,20.0,Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O,4
+pos,test,4868,POS-C032585,Nc1c(C(=O)O)ccnc1-c1ccccc1,[M+H]+,505156,505158,215.0815,34,45.0,Nc1c(C(=O)O)ccnc1-c1ccccc1,7
+pos,test,4869,POS-C032593,Nc1c(O)cccc1C(=O)O,[M+H]+,433562,433564,154.04987,49,30.0,Nc1c(C(=O)O)cccc1O,4
+pos,test,4870,POS-C032600,Nc1cc(/C=C/C(=O)OCCc2ccc(F)cc2)ccc1Cl,[M+H]+,161078,161080,320.08481,27,20.0,Nc1cc(/C=C/C(=O)OCCc2ccc(F)cc2)ccc1Cl,4
+pos,test,4871,POS-C032610,Nc1cc(C2CCN(C(=O)COc3ccccc3)CC2)no1,[M+H]+,138622,138624,302.14992,89,20.0,Nc1cc(C2CCN(C(=O)COc3ccccc3)CC2)no1,7
+pos,test,4872,POS-C032612,Nc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1,[M+H]+,131324,131326,316.12918,64,20.0,Nc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1,7
+pos,test,4873,POS-C032623,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,[M+H]+,202970,202972,375.10186,90,60.0,Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1,12
+pos,test,4874,POS-C032626,Nc1cc2c3ccccc3ccc2c2ccccc12,[M+H]+,199143,199145,244.11208,103,20.0,Nc1c2ccccc2c2ccc3ccccc3c2c1,4
+pos,test,4875,POS-C032627,Nc1cc2ccc(Br)cc2cc1OCc1ccccc1,[M+H]+,158501,158503,328.03315,12,20.0,Nc1cc2ccc(Br)cc2cc1OCc1ccccc1,4
+pos,test,4876,POS-C032632,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,[M+H]+,55521,55523,321.08209,62,60.0,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,10
+pos,test,4877,POS-C032633,Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1,[M+H]+,361490,361492,433.12707,7,20.0,Nc1ncc(-c2cc3c4c(cnc3cc2)ccc(=O)n4-c2cccc(C(F)(F)F)c2)cc1,4
+pos,test,4878,POS-C032637,Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1,[M+H]+,118718,118720,297.09015,3,20.0,Nc1ncc(-c2cc(-c3ccc(Cl)cc3)c(N)nc2)cc1,4
+pos,test,4879,POS-C032650,Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,[M+H]+,181715,181717,373.16188,92,20.0,Nc1ccc(CNc2c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3ncn2)cc1,7
+pos,test,4880,POS-C032651,Nc1ccc(C[C@H](N)C(=O)O)cc1,[M+H]+,441202,441204,181.09715,29,20.0,Nc1ccc(C[C@H](N)C(=O)O)cc1,4
+pos,test,4881,POS-C032654,Nc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1,[M+H]+,194140,194142,272.21212,19,60.0,Nc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1,7
+pos,test,4882,POS-C032659,Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,[M+H]+,61784,61786,307.0747,10,30.0,Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,7
+pos,test,4883,POS-C032679,Nc1ccc2c(N(CC3CC3)CC3CC3)ncnc2n1,[M+H]+,103580,103582,270.17132,117,20.0,Nc1nc2ncnc(N(CC3CC3)CC3CC3)c2cc1,7
+pos,test,4884,POS-C032685,Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1,[M+H]+,331822,331824,357.17099,150,20.0,Nc1cc2c(NCCc3ccc(Oc4ccccc4)cc3)ncnc2cc1,7
+pos,test,4885,POS-C032704,Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1,[M+H]+,386329,386331,429.2285,47,20.0,Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1,4
+pos,test,4886,POS-C032708,Nc1ccccc1NC1=C2C(=O)c3ccccc3OC2CCC1,[M+H]+,245986,245988,307.1441,86,60.0,Nc1ccccc1NC1=C2C(=O)c3ccccc3OC2CCC1,15
+pos,test,4887,POS-C032719,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,[M+H]+,441805,441807,212.10297,18,15.0,Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1,9
+pos,test,4888,POS-C032721,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,[M+H]+,442535,442537,308.06421,16,60.0,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,4
+pos,test,4889,POS-C032726,Nc1n[n+]([O-])c2ccccc2[n+]1[O-],[M+H]+,432949,432951,179.05635,14,60.0,Nc1[n+]([O-])c2ccccc2[n+]([O-])n1,4
+pos,test,4890,POS-C032728,Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,[M+H]+,439721,439723,219.09888,28,20.0,Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,4
+pos,test,4891,POS-C032733,Nc1nc(-c2ccc(F)cc2)nn1C(=O)c1ccc(F)cc1,[M+H]+,81099,81101,301.08954,27,20.0,Nc1nc(-c2ccc(F)cc2)nn1C(=O)c1ccc(F)cc1,4
+pos,test,4892,POS-C032736,Nc1nc(-c2ccccc2)nc(N)c1Cc1ccc2c(c1)OCO2,[M+H]+,204761,204763,321.1346,46,20.0,Nc1nc(-c2ccccc2)nc(N)c1Cc1ccc2c(c1)OCO2,7
+pos,test,4893,POS-C032746,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,[M+H]+,290916,290918,474.17317,61,60.0,Nc1nc(=O)c2c(NCC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1,12
+pos,test,4894,POS-C032749,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,[M+H]+,502757,502759,362.00946,19,60.0,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,4
+pos,test,4895,POS-C032751,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[M+H]+,250543,250545,442.14696,54,20.0,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,12
+pos,test,4896,POS-C032754,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,[M+H]+,5116,5118,254.12476,10,20.0,Nc1nc(=O)c2c([nH]1)n(CCC(CO)CO)cn2,15
+pos,test,4897,POS-C032773,Nc1nc(COc2ccc3c(c2)OCO3)nc(N2CCCCC2)n1,[M+H]+,140304,140306,330.15607,14,20.0,Nc1nc(COc2ccc3c(c2)OCO3)nc(N2CCCCC2)n1,7
+pos,test,4898,POS-C032783,Nc1nc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,[M+H]+,435937,435939,260.09895,52,20.0,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1,4
+pos,test,4899,POS-C032789,Nc1nc(N2CCOCC2)ncc1C(=O)NCc1ccccc1,[M+H]+,140048,140050,314.16115,23,45.0,Nc1nc(N2CCOCC2)ncc1C(=O)NCc1ccccc1,7
+pos,test,4900,POS-C032813,Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3,[M+H]+,168690,168692,328.09367,21,60.0,Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3,7
+pos,test,4901,POS-C032822,Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1,[M+H]+,244113,244115,364.14042,150,20.0,Nc1nc2c(ccc(-c3cn4c(C(=O)N5CCOCC5)cnc4cc3)c2)o1,4
+pos,test,4902,POS-C032825,Nc1nc2cc(Cl)ccc2cc1Cc1ccc(Cl)cc1,[M+H]+,116854,116856,303.04503,14,45.0,Nc1nc2cc(Cl)ccc2cc1Cc1ccc(Cl)cc1,11
+pos,test,4903,POS-C032828,Nc1nc2ccc(CC(=O)O)cc2s1,[M+H]+,445560,445562,209.03792,30,20.0,Nc1nc2c(cc(CC(=O)O)cc2)s1,7
+pos,test,4904,POS-C032834,Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1,[M+H]+,314153,314155,375.19279,6,20.0,Nc1c(C(=O)Nc2ccncc2)cc(-c2cc(N3CCNCC3)ccc2)cn1,4
+pos,test,4905,POS-C032839,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,[M+H]+,238619,238621,485.0048,21,20.0,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,4
+pos,test,4906,POS-C032840,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,[M+H]+,489345,489347,406.16738,26,30.0,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,7
+pos,test,4907,POS-C032843,Nc1ncc(Cc2ccc(Br)cc2)s1,[M+H]+,8769,8771,268.97426,107,20.0,Nc1ncc(Cc2ccc(Br)cc2)s1,4
+pos,test,4908,POS-C032852,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,[M+H]+,251988,251990,338.17755,136,20.0,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,5
+pos,test,4909,POS-C032876,Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2,[M+H]+,318599,318601,397.18703,130,20.0,Nc1c2C(=O)N(c3ccc(C4CCC(CC(=O)O)CC4)cc3)CCOc2ncn1,7
+pos,test,4910,POS-C032877,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1,[M+H]+,491830,491832,371.18664,5,20.0,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,7
+pos,test,4911,POS-C032880,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,[M+H]+,334754,334756,387.19279,79,20.0,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn([C@@H]3CCCNC3)c2ncn1,15
+pos,test,4912,POS-C032887,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[M+H]+,448058,448060,267.10878,19,60.0,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,7
+pos,test,4913,POS-C032890,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,[M+H]+,1097,1099,407.97031,13,20.0,Nc1c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1,4
+pos,test,4914,POS-C032892,Nc1ncnc2c1ncn2C1CCCO1,[M+H]+,440235,440237,206.10364,126,20.0,Nc1c2ncn(C3CCCO3)c2ncn1,4
+pos,test,4915,POS-C032922,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,[M+H]+,447584,447586,305.96877,12,30.0,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,12
+pos,test,4916,POS-C032923,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,[M+H]+,8586,8588,324.99945,22,20.0,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,4
+pos,test,4917,POS-C032930,Nc1nnnn1NCc1ccc(-c2ccc(F)c(Cl)c2)o1,[M+H]+,21605,21607,309.06614,25,15.0,Nc1nnnn1NCc1ccc(-c2ccc(F)c(Cl)c2)o1,9
+pos,test,4918,POS-C032944,Nn1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O,[M+H]+,240389,240391,334.10086,8,20.0,Nn1cnc2c(c(-c3ccc(Cc4ccccc4)cc3)cs2)c1=O,7
+pos,test,4919,POS-C032948,O=C(/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,[M+H]+,381577,381579,396.25332,18,20.0,O=C(/C=C/C=C/CCCCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,7
+pos,test,4920,POS-C032963,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,[M+H]+,403766,403768,641.20761,13,15.0,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,4
+pos,test,4921,POS-C032972,O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,[M+H]+,367756,367758,523.14462,16,20.0,O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,2
+pos,test,4922,POS-C032989,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,[M+H]+,84764,84766,273.07575,17,20.0,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,7
+pos,test,4923,POS-C032999,O=C(/C=C/c1ccccc1)N1CCCC1,[M+H]+,43975,43977,202.12264,13,20.0,O=C(/C=C/c1ccccc1)N1CCCC1,7
+pos,test,4924,POS-C033003,O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,[M+H]+,369146,369148,493.17044,10,20.0,O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,3
+pos,test,4925,POS-C033017,O=C(C(O)C1CCOCC1)N1CCC(c2nnc3n2CCCC3)CC1,[M+H]+,236991,236993,349.22342,121,20.0,O=C(C(O)C1CCOCC1)N1CCC(c2nnc3CCCCn32)CC1,7
+pos,test,4926,POS-C033019,O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1,[M+H]+,203664,203666,336.12059,33,30.0,O=C(C(O)c1cc(C(F)(F)F)ccc1)N1CCc2ccccc2C1,4
+pos,test,4927,POS-C033021,O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c([nH]c(=O)[nH]c2=O)C1,[M+H]+,209591,209593,344.1405,14,30.0,O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c(C1)[nH]c(=O)[nH]c2=O,4
+pos,test,4928,POS-C033022,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,[M+H]+,546871,546873,393.13643,38,20.0,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,7
+pos,test,4929,POS-C033035,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1,[M+H]+,344183,344185,433.22456,30,20.0,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1,4
+pos,test,4930,POS-C033041,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2CC2)C(=O)C1,[M+H]+,221061,221063,328.16557,37,60.0,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2CC2)C(=O)C1,4
+pos,test,4931,POS-C033042,O=C(C1CC(F)(F)C1)N1C2CCC1CC(n1cc(Br)cn1)C2,[M+H]+,98017,98019,374.06741,6,20.0,O=C(C1CC(F)(F)C1)N1C2CCC1CC(n1cc(Br)cn1)C2,4
+pos,test,4932,POS-C033048,O=C(C1CC1)N1CCCN(c2cccc(F)n2)CC1,[M+H]+,71213,71215,264.15067,47,20.0,O=C(C1CC1)N1CCCN(c2nc(F)ccc2)CC1,7
+pos,test,4933,POS-C033049,O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1,[M+H]+,226101,226103,343.15871,126,20.0,O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1,7
+pos,test,4934,POS-C033052,O=C(C1CC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,[M+H]+,137230,137232,313.15222,55,20.0,O=C(C1CC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,7
+pos,test,4935,POS-C033057,O=C(C1CC1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,[M+H]+,89794,89796,329.09299,22,20.0,O=C(C1CC1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,7
+pos,test,4936,POS-C033060,O=C(C1CC1)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1,[M+H]+,320066,320068,432.14101,16,60.0,O=C(C1CC1)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1,4
+pos,test,4937,POS-C033079,O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1,[M+H]+,75127,75129,315.16271,6,20.0,O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1,4
+pos,test,4938,POS-C033087,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,[M+H]+,480304,480306,326.1863,32,20.0,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,7
+pos,test,4939,POS-C033092,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,[M+H]+,515284,515286,267.2067,13,20.0,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,7
+pos,test,4940,POS-C033093,O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl,[M+H]+,133194,133196,341.08852,43,60.0,O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl,7
+pos,test,4941,POS-C033099,O=C(C1CCCCC1)N1CCCC1c1nc2ccccc2s1,[M+H]+,224941,224943,315.15256,14,60.0,O=C(C1CCCCC1)N1CCCC1c1nc2ccccc2s1,7
+pos,test,4942,POS-C033100,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,[M+H]+,526720,526722,307.20162,59,20.0,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,7
+pos,test,4943,POS-C033106,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,[M+H]+,530977,530979,373.17335,25,20.0,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,7
+pos,test,4944,POS-C033112,O=C(C1CCCN(Cc2nnc(C(F)(F)F)o2)C1)N1CCSCC1,[M+H]+,73202,73204,365.12536,14,60.0,O=C(C1CCCN(Cc2nnc(C(F)(F)F)o2)C1)N1CCSCC1,5
+pos,test,4945,POS-C033134,O=C(C1CCCO1)N1CCC(Oc2ncc(Cl)cn2)CC1,[M+H]+,70941,70943,312.11095,36,20.0,O=C(C1CCCO1)N1CCC(Oc2ncc(Cl)cn2)CC1,4
+pos,test,4946,POS-C033138,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1,[M+H]+,474678,474680,333.1609,11,20.0,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,7
+pos,test,4947,POS-C033142,O=C(C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1)N1CCCC1,[M+H]+,387177,387179,420.24457,150,20.0,O=C(C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1)N1CCCC1,5
+pos,test,4948,POS-C033145,O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1,[M+H]+,313988,313990,427.14345,27,30.0,O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1,4
+pos,test,4949,POS-C033149,O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(N2CCCC2)C1,[M+H]+,359257,359259,395.24415,42,60.0,O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(N2CCCC2)C1,4
+pos,test,4950,POS-C033152,O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1,[M+H]+,382825,382827,441.33364,53,60.0,O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1,4
+pos,test,4951,POS-C033157,O=C(C1CCOCC1)N1CCC(Oc2ccncc2Br)C1,[M+H]+,101793,101795,355.06518,27,60.0,O=C(C1CCOCC1)N1CCC(Oc2ccncc2Br)C1,4
+pos,test,4952,POS-C033167,O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ccncn2)CC1,[M+H]+,299262,299264,357.2285,20,30.0,O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ncncc2)CC1,7
+pos,test,4953,POS-C033176,O=C(C1CN(c2cnc3ccccc3n2)CCO1)N1CCCCC1,[M+H]+,225459,225461,327.18155,145,20.0,O=C(C1CN(c2cnc3ccccc3n2)CCO1)N1CCCCC1,7
+pos,test,4954,POS-C033178,O=C(C1CN(c2ncc(Cl)cc2Cl)CCO1)N1CCOCC1,[M+H]+,68012,68014,346.07197,10,20.0,O=C(C1CN(c2ncc(Cl)cc2Cl)CCO1)N1CCOCC1,4
+pos,test,4955,POS-C033186,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,[M+H]+,538745,538747,389.12626,17,20.0,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,4
+pos,test,4956,POS-C033188,O=C(C1COc2ccccc2O1)N1CCCC(Oc2cnccn2)C1,[M+H]+,214046,214048,342.14483,16,15.0,O=C(C1COc2ccccc2O1)N1CCCC(Oc2cnccn2)C1,7
+pos,test,4957,POS-C033190,O=C(C1Cc2cc(F)ccc2O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,[M+H]+,308205,308207,382.15615,103,20.0,O=C(C1Cc2c(ccc(F)c2)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,4
+pos,test,4958,POS-C033192,O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1,[M+H]+,170570,170572,333.15214,14,20.0,O=C(C1NCc2c1cn[nH]2)N1CCC(c2c(F)c(F)ccc2)CC1,7
+pos,test,4959,POS-C033196,O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F,[M+H]+,43162,43164,337.08282,24,20.0,O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F,4
+pos,test,4960,POS-C033197,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,[M+H]+,509929,509931,315.11509,39,20.0,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,14
+pos,test,4961,POS-C033203,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,[M+H]+,551105,551107,449.18934,9,20.0,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,7
+pos,test,4962,POS-C033205,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,[M+H]+,492181,492183,330.18524,88,20.0,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,7
+pos,test,4963,POS-C033211,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,[M+H]+,483551,483553,367.15871,21,20.0,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,7
+pos,test,4964,POS-C033222,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,[M+H]+,477822,477824,376.05017,9,20.0,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,4
+pos,test,4965,POS-C033229,O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1,[M+H]+,133337,133339,320.11603,19,15.0,O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1,7
+pos,test,4966,POS-C033234,O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1,[M+H]+,92407,92409,294.08915,105,20.0,O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1,4
+pos,test,4967,POS-C033236,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1,[M+H]+,457194,457196,311.12018,19,20.0,O=C(CC1CC(c2c(F)cc(F)cc2)=NO1)N1CCOCC1,4
+pos,test,4968,POS-C033242,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,[M+H]+,540471,540473,329.22235,102,20.0,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,7
+pos,test,4969,POS-C033244,O=C(CC1CC2CCC1C2)N1CCCc2n[nH]nc21,[M+H]+,75665,75667,261.17099,34,20.0,O=C(CC1CC2CCC1C2)N1CCCc2n[nH]nc21,4
+pos,test,4970,POS-C033250,O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1,[M+H]+,316455,316457,322.18016,26,20.0,O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1,7
+pos,test,4971,POS-C033255,O=C(CC1CCCC1)N1CCC(c2nc(-c3ccncc3)no2)C1,[M+H]+,225539,225541,327.18155,66,20.0,O=C(CC1CCCC1)N1CCC(c2nc(-c3ccncc3)no2)C1,5
+pos,test,4972,POS-C033258,O=C(CC1CCCC1)N1CCN(Cc2nc(C3CC3)cs2)CC1,[M+H]+,236262,236264,334.19476,4,20.0,O=C(CC1CCCC1)N1CCN(Cc2nc(C3CC3)cs2)CC1,9
+pos,test,4973,POS-C033266,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,[M+H]+,494390,494392,398.2802,24,20.0,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,7
+pos,test,4974,POS-C033284,O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1,[M+H]+,96300,96302,272.13935,27,60.0,O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1,7
+pos,test,4975,POS-C033292,O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1,[M+H]+,164681,164683,313.10053,37,60.0,O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1,4
+pos,test,4976,POS-C033295,O=C(CC1CSc2nccc(=O)n21)NCc1ccccc1Cl,[M+H]+,86892,86894,336.0568,41,20.0,O=C(CC1CSc2nccc(=O)n21)NCc1ccccc1Cl,7
+pos,test,4977,POS-C033303,O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1,[M+H]+,142363,142365,305.13182,63,20.0,O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1,7
+pos,test,4978,POS-C033316,O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,[M+H]+,172581,172583,327.14517,24,20.0,O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,4
+pos,test,4979,POS-C033318,O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1,[M+H]+,244918,244920,372.11095,25,20.0,O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1,4
+pos,test,4980,POS-C033323,O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1,[M+H]+,102236,102238,317.14714,24,20.0,O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1,15
+pos,test,4981,POS-C033324,O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1,[M+H]+,73128,73130,317.15837,150,60.0,O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1,7
+pos,test,4982,POS-C033336,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,[M+H]+,536153,536155,315.2067,11,60.0,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,4
+pos,test,4983,POS-C033348,O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cc(F)ccc1F,[M+H]+,341858,341860,416.22564,82,20.0,O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cc(F)ccc1F,6
+pos,test,4984,POS-C033357,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,[M+H]+,339358,339360,364.20195,44,60.0,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,7
+pos,test,4985,POS-C033360,O=C(CCC1CCNCC1)N1CCN(c2cnccn2)CC1,[M+H]+,153714,153716,304.21319,19,30.0,O=C(CCC1CCNCC1)N1CCN(c2nccnc2)CC1,7
+pos,test,4986,POS-C033365,O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O,[M+H]+,309056,309058,377.16082,79,20.0,O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O,7
+pos,test,4987,POS-C033379,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,[M+H]+,368316,368318,434.21867,18,60.0,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,5
+pos,test,4988,POS-C033391,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl,[M+H]+,199646,199648,377.04542,11,20.0,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl,4
+pos,test,4989,POS-C033396,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[M+H]+,337243,337245,382.19253,9,20.0,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,7
+pos,test,4990,POS-C033415,O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,[M+H]+,331316,331318,350.15508,39,60.0,O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,4
+pos,test,4991,POS-C033420,O=C(CCCc1ccccc1)NCCCn1ccnc1-c1ccccc1,[M+H]+,339293,339295,348.20704,11,60.0,O=C(CCCc1ccccc1)NCCCn1ccnc1-c1ccccc1,7
+pos,test,4992,POS-C033427,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,[M+H]+,486287,486289,389.17205,8,20.0,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,7
+pos,test,4993,POS-C033429,O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1,[M+H]+,145276,145278,272.17574,15,30.0,O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1,7
+pos,test,4994,POS-C033440,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,[M+H]+,454352,454354,334.11776,18,20.0,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,7
+pos,test,4995,POS-C033443,O=C(CCCn1nc(-c2ccco2)ccc1=O)NCc1ccco1,[M+H]+,168178,168180,328.12918,10,15.0,O=C(CCCn1nc(-c2ccco2)ccc1=O)NCc1ccco1,7
+pos,test,4996,POS-C033444,O=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCN(c2ccccn2)CC1,[M+H]+,314284,314286,407.18261,17,30.0,O=C(CCCn1ncn2c(cc3c2cco3)c1=O)N1CCN(c2ccccn2)CC1,7
+pos,test,4997,POS-C033447,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,[M+H]+,538336,538338,418.12313,19,20.0,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,4
+pos,test,4998,POS-C033450,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,[M+H]+,144697,144699,413.06413,27,60.0,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,9
+pos,test,4999,POS-C033461,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,[M+H]+,486705,486707,407.1577,18,60.0,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,7
+pos,test,5000,POS-C033463,O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1,[M+H]+,306834,306836,391.16771,57,45.0,O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1,4
+pos,test,5001,POS-C033474,O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1,[M+H]+,178044,178046,318.11584,10,20.0,O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1,7
+pos,test,5002,POS-C033486,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,[M+H]+,276905,276907,376.12266,30,15.0,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,7
+pos,test,5003,POS-C033488,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1,[M+H]+,489157,489159,435.0815,52,60.0,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,4
+pos,test,5004,POS-C033492,O=C(CCc1c(F)cccc1Cl)N1CC(n2ccnn2)C1,[M+H]+,60397,60399,309.09129,21,20.0,O=C(CCc1c(F)cccc1Cl)N1CC(n2ccnn2)C1,7
+pos,test,5005,POS-C033493,O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1,[M+H]+,335320,335322,383.15208,65,20.0,O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1,4
+pos,test,5006,POS-C033494,O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,[M+H]+,371355,371357,409.2598,115,45.0,O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,4
+pos,test,5007,POS-C033495,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,[M+H]+,311738,311740,440.1387,78,20.0,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,4
+pos,test,5008,POS-C033496,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,[M+H]+,540443,540445,455.15143,116,60.0,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,4
+pos,test,5009,POS-C033504,O=C(CCc1ccc(F)c(Cl)c1)N1CCC2CN(c3ccccn3)CC21,[M+H]+,284049,284051,374.14299,45,20.0,O=C(CCc1ccc(F)c(Cl)c1)N1CCC2CN(c3ccccn3)CC21,7
+pos,test,5010,POS-C033508,O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,334188,334190,379.16523,20,15.0,O=C(CCc1cc2c(cc1)OCC2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7
+pos,test,5011,POS-C033511,O=C(CCc1ccc2c(c1)OCCO2)NCC(=O)N1CCCCC1,[M+H]+,231152,231154,333.18088,70,20.0,O=C(CCc1cc2c(cc1)OCCO2)NCC(=O)N1CCCCC1,7
+pos,test,5012,POS-C033518,O=C(CCc1cccc(Cl)c1)N1CCC(Oc2ccncc2Br)C1,[M+H]+,208593,208595,409.03129,27,20.0,O=C(CCc1cccc(Cl)c1)N1CCC(Oc2ccncc2Br)C1,4
+pos,test,5013,POS-C033520,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,[M+H]+,534305,534307,345.13643,36,20.0,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,4
+pos,test,5014,POS-C033522,O=C(CCc1cccc(Cl)c1)NCC1CCCN1c1nccs1,[M+H]+,178661,178663,350.10884,45,20.0,O=C(CCc1cccc(Cl)c1)NCC1CCCN1c1nccs1,7
+pos,test,5015,POS-C033540,O=C(CCc1ccccc1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,[M+H]+,286165,286167,384.15856,4,20.0,O=C(CCc1ccccc1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,6
+pos,test,5016,POS-C033543,O=C(CCc1ccccc1)NCC1CCN(C2CCCC2)CC1,[M+H]+,300779,300781,315.24309,12,20.0,O=C(CCc1ccccc1)NCC1CCN(C2CCCC2)CC1,7
+pos,test,5017,POS-C033551,O=C(CCc1ccccc1)Nc1ccc(OCC2CCCO2)cc1,[M+H]+,291201,291203,326.17507,29,60.0,O=C(CCc1ccccc1)Nc1ccc(OCC2CCCO2)cc1,7
+pos,test,5018,POS-C033567,O=C(CCc1ccccc1F)NC(c1ccsc1)c1cccs1,[M+H]+,203868,203870,346.07301,94,20.0,O=C(CCc1ccccc1F)NC(c1cscc1)c1cccs1,4
+pos,test,5019,POS-C033570,O=C(CCc1ccccc1F)NCC1(c2ccsc2)CC1,[M+H]+,171273,171275,304.11659,94,20.0,O=C(CCc1ccccc1F)NCC1(c2ccsc2)CC1,7
+pos,test,5020,POS-C033580,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,[M+H]+,209665,209667,344.12274,15,20.0,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,5
+pos,test,5021,POS-C033604,O=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCCc1cccnc1,[M+H]+,349092,349094,430.17861,108,20.0,O=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCCc1cccnc1,4
+pos,test,5022,POS-C033605,O=C(CCc1nnc2c3cc(-c4ccccc4)nn3ccn12)N1CCC2(CC1)OCCO2,[M+H]+,354083,354085,433.19826,14,30.0,O=C(CCc1nnc2c3cc(-c4ccccc4)nn3ccn12)N1CCC2(CC1)OCCO2,4
+pos,test,5023,POS-C033606,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,[M+H]+,549676,549678,479.25136,5,20.0,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,4
+pos,test,5024,POS-C033610,O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1,[M+H]+,83284,83286,350.03607,39,45.0,O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc23)c1,4
+pos,test,5025,POS-C033612,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,[M+H]+,452130,452132,280.12918,35,60.0,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,4
+pos,test,5026,POS-C033614,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,[M+H]+,466147,466149,310.11862,12,20.0,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,7
+pos,test,5027,POS-C033628,O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1,[M+H]+,260382,260384,371.17138,23,20.0,O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1,7
+pos,test,5028,POS-C033641,O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,[M+H]+,349804,349806,393.1609,14,20.0,O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,4
+pos,test,5029,POS-C033660,O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1,[M+H]+,216596,216598,384.15295,14,60.0,O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1,6
+pos,test,5030,POS-C033670,O=C(CN1CCC(F)(CO)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,[M+H]+,367971,367973,423.21908,10,60.0,O=C(CN1CCC(F)(CO)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,7
+pos,test,5031,POS-C033678,O=C(CN1CCC(c2nc(-c3cccs3)no2)CC1)NCc1ccc2c(c1)OCO2,[M+H]+,314004,314006,427.14345,44,20.0,O=C(CN1CCC(c2nc(-c3cccs3)no2)CC1)NCc1ccc2c(c1)OCO2,7
+pos,test,5032,POS-C033683,O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl,[M+H]+,62855,62857,340.07264,40,20.0,O=C(CN1CCC(n2ccnn2)C1)Nc1c(Cl)cc(Cl)cc1,4
+pos,test,5033,POS-C033688,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,[M+H]+,549190,549192,439.214,5,20.0,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,7
+pos,test,5034,POS-C033693,O=C(CN1CCCC1=O)N1CCN(c2cccc(Cl)c2)CC1,[M+H]+,141338,141340,322.13168,8,15.0,O=C(CN1CCCC1=O)N1CCN(c2cccc(Cl)c2)CC1,4
+pos,test,5035,POS-C033704,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,[M+H]+,72879,72881,311.07535,11,30.0,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,4
+pos,test,5036,POS-C033711,O=C(CN1CCC[C@@H]1CO)NCC1(N2CCOCC2)CCCCC1,[M+H]+,238285,238287,340.25947,35,20.0,O=C(CN1CCC[C@@H]1CO)NCC1(N2CCOCC2)CCCCC1,7
+pos,test,5037,POS-C033724,O=C(CN1CCN(c2ccc(C3CC3)nn2)CC1)NCc1ccc(F)cc1,[M+H]+,292089,292091,370.20376,113,45.0,O=C(CN1CCN(c2nnc(C3CC3)cc2)CC1)NCc1ccc(F)cc1,7
+pos,test,5038,POS-C033732,O=C(CN1CCN(c2ccccc2)CC1)N1CCc2ccccc21,[M+H]+,289368,289370,322.19139,13,30.0,O=C(CN1CCN(c2ccccc2)CC1)N1CCc2ccccc21,4
+pos,test,5039,POS-C033735,O=C(CN1CCN(c2ccccn2)CC1)N1N=CCC1c1ccccc1,[M+H]+,290310,290312,350.19754,5,20.0,O=C(CN1CCN(c2ccccn2)CC1)N1N=CCC1c1ccccc1,7
+pos,test,5040,POS-C033747,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,[M+H]+,526824,526826,338.18967,5,60.0,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,7
+pos,test,5041,POS-C033749,O=C(CN1CCOc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1,[M+H]+,297969,297971,358.21252,13,20.0,O=C(CN1CCOc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1,4
+pos,test,5042,POS-C033763,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,[M+H]+,246965,246967,335.15025,53,20.0,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,7
+pos,test,5043,POS-C033765,O=C(CNC(=O)C1CC1)Nc1cccc2ncccc12,[M+H]+,90473,90475,270.1237,27,30.0,O=C(CNC(=O)C1CC1)Nc1c2cccnc2ccc1,7
+pos,test,5044,POS-C033778,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1,[M+H]+,65770,65772,316.12674,4,30.0,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1,9
+pos,test,5045,POS-C033783,O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1,[M+H]+,239235,239237,373.09944,43,20.0,O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1,7
+pos,test,5046,POS-C033799,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,[M+H]+,467210,467212,301.10705,58,20.0,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,7
+pos,test,5047,POS-C033801,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,[M+H]+,200332,200334,307.10772,27,20.0,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,7
+pos,test,5048,POS-C033822,O=C(COc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1,[M+H]+,170433,170435,336.08195,34,45.0,O=C(COc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1,4
+pos,test,5049,POS-C033834,O=C(COc1ccc(Cl)cc1)NCCn1ncccc1=O,[M+H]+,60457,60459,308.07964,16,20.0,O=C(COc1ccc(Cl)cc1)NCCn1ncccc1=O,4
+pos,test,5050,POS-C033851,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,[M+H]+,348082,348084,437.14197,7,20.0,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,7
+pos,test,5051,POS-C033852,O=C(COc1ccc(F)c(F)c1)Nc1cnc(-c2cccnc2)nc1,[M+H]+,156691,156693,343.10011,26,45.0,O=C(COc1cc(F)c(F)cc1)Nc1cnc(-c2cnccc2)nc1,4
+pos,test,5052,POS-C033860,O=C(COc1ccc(F)cc1)NCC(=O)N1CCN(c2ccccn2)CC1,[M+H]+,255480,255482,373.16704,19,30.0,O=C(COc1ccc(F)cc1)NCC(=O)N1CCN(c2ccccn2)CC1,7
+pos,test,5053,POS-C033865,O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1,[M+H]+,201848,201850,327.11395,21,20.0,O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1,7
+pos,test,5054,POS-C033869,O=C(COc1ccc(F)cc1Cl)NCc1ccc(-n2ccnc2)nc1,[M+H]+,158699,158701,361.08621,23,60.0,O=C(COc1c(Cl)cc(F)cc1)NCc1cnc(-n2ccnc2)cc1,7
+pos,test,5055,POS-C033880,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,385326,385328,479.18128,132,20.0,O=C(COc1cc2c(cc1)c1c(CCCC1)c(=O)o2)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,4
+pos,test,5056,POS-C033889,O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1,[M+H]+,246339,246341,323.13902,10,20.0,O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1,3
+pos,test,5057,POS-C033891,O=C(COc1cccc(Br)c1)N/N=C/c1cccs1,[M+H]+,36344,36346,338.97974,54,20.0,O=C(COc1cccc(Br)c1)N/N=C/c1cccs1,4
+pos,test,5058,POS-C033905,O=C(COc1ccccc1)N1CCN(c2ccccc2F)CC1,[M+H]+,213133,213135,315.15033,23,15.0,O=C(COc1ccccc1)N1CCN(c2ccccc2F)CC1,7
+pos,test,5059,POS-C033909,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,[M+H]+,482620,482622,357.1609,5,30.0,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,7
+pos,test,5060,POS-C033912,O=C(COc1ccccc1)NCCn1cc(-c2ccccc2)cn1,[M+H]+,249338,249340,322.155,69,20.0,O=C(COc1ccccc1)NCCn1cc(-c2ccccc2)cn1,7
+pos,test,5061,POS-C033918,O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1,[M+H]+,135892,135894,315.14517,24,60.0,O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1,7
+pos,test,5062,POS-C033925,O=C(COc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1,[M+H]+,203231,203233,342.10038,18,60.0,O=C(COc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1,7
+pos,test,5063,POS-C033933,O=C(COc1ccccc1F)Nc1c2c(nn1-c1nc3ccccc3s1)CCC2,[M+H]+,304199,304201,409.1129,18,20.0,O=C(COc1ccccc1F)Nc1c2CCCc2nn1-c1nc2ccccc2s1,4
+pos,test,5064,POS-C033937,O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)N1CCCCC1,[M+H]+,342313,342315,430.19726,40,30.0,O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)N1CCCCC1,7
+pos,test,5065,POS-C033948,O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1,[M+H]+,64914,64916,310.05661,51,20.0,O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1,4
+pos,test,5066,POS-C033951,O=C(CSC1=NCCS1)N1CCN(c2ccccc2)CC1,[M+H]+,103566,103568,322.10423,48,60.0,O=C(CSC1=NCCS1)N1CCN(c2ccccc2)CC1,7
+pos,test,5067,POS-C033956,O=C(CSC1CCCC1)N1CCCN(C2CCOC2)CC1,[M+H]+,154837,154839,313.19442,127,20.0,O=C(CSC1CCCC1)N1CCCN(C2CCOC2)CC1,4
+pos,test,5068,POS-C033966,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,[M+H]+,507095,507097,326.03607,14,20.0,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,4
+pos,test,5069,POS-C033969,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,[M+H]+,122629,122631,319.06664,14,30.0,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,7
+pos,test,5070,POS-C033973,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,[M+H]+,524308,524310,318.09808,53,60.0,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,12
+pos,test,5071,POS-C033979,O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1,[M+H]+,312892,312894,444.13226,12,20.0,O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1,7
+pos,test,5072,POS-C033987,O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1,[M+H]+,64177,64179,306.09069,9,20.0,O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1,4
+pos,test,5073,POS-C034004,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,[M+H]+,303555,303557,410.09692,47,20.0,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,4
+pos,test,5074,POS-C034016,O=C(CSc1ccccn1)Nc1ccc(Br)cn1,[M+H]+,21444,21446,323.98007,13,15.0,O=C(CSc1ccccn1)Nc1ccc(Br)cn1,4
+pos,test,5075,POS-C034023,O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCCC1,[M+H]+,89401,89403,339.03871,47,20.0,O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCCC1,7
+pos,test,5076,POS-C034024,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,[M+H]+,251831,251833,445.13159,8,45.0,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,7
+pos,test,5077,POS-C034030,O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1,[M+H]+,12719,12721,308.06751,30,60.0,O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1,12
+pos,test,5078,POS-C034047,O=C(CSc1nc2ccccc2o1)c1ccc2ccccc2c1,[M+H]+,239020,239022,320.07398,75,20.0,O=C(CSc1nc2ccccc2o1)c1ccc2ccccc2c1,7
+pos,test,5079,POS-C034048,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,[M+H]+,55273,55275,367.97473,34,20.0,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,4
+pos,test,5080,POS-C034051,O=C(CSc1nc2ccccc2s1)c1ccc(Cl)cc1,[M+H]+,81076,81078,319.99651,21,20.0,O=C(CSc1nc2ccccc2s1)c1ccc(Cl)cc1,7
+pos,test,5081,POS-C034053,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccco1)NC1CCCC1,[M+H]+,213907,213909,390.09406,4,60.0,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccco1)NC1CCCC1,7
+pos,test,5082,POS-C034070,O=C(CSc1ncnc2ccccc12)NCc1ccccc1,[M+H]+,162485,162487,310.10086,40,60.0,O=C(CSc1ncnc2ccccc12)NCc1ccccc1,7
+pos,test,5083,POS-C034072,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,[M+H]+,527282,527284,410.06032,119,20.0,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,7
+pos,test,5084,POS-C034075,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1,[M+H]+,347700,347702,434.09692,20,20.0,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1,4
+pos,test,5085,POS-C034078,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,[M+H]+,508947,508949,314.07062,18,20.0,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,4
+pos,test,5086,POS-C034090,O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCO2,[M+H]+,82808,82810,314.05939,15,45.0,O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCO2,4
+pos,test,5087,POS-C034094,O=C(CSc1nnnn1-c1ccccc1)c1ccc(Cl)s1,[M+H]+,54809,54811,336.99791,22,30.0,O=C(CSc1nnnn1-c1ccccc1)c1ccc(Cl)s1,4
+pos,test,5088,POS-C034095,O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,[M+H]+,52307,52309,312.14887,70,20.0,O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,9
+pos,test,5089,POS-C034100,O=C(C[C@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1,[M+H]+,364497,364499,534.18713,88,20.0,O=C(C[C@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1,7
+pos,test,5090,POS-C034107,O=C(Cc1[nH]nc2ccccc12)Nc1cc(C2CC3CCC2C3)[nH]n1,[M+H]+,256888,256890,336.18189,7,30.0,O=C(Cc1c2ccccc2n[nH]1)Nc1n[nH]c(C2CC3CCC2C3)c1,4
+pos,test,5091,POS-C034118,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,[M+H]+,83183,83185,347.08179,26,20.0,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,4
+pos,test,5092,POS-C034132,O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2,[M+H]+,182795,182797,284.17574,39,30.0,O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2,4
+pos,test,5093,POS-C034155,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,[M+H]+,386766,386768,432.22817,52,20.0,O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1,33
+pos,test,5094,POS-C034159,O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC2(CCNCC2)CC1,[M+H]+,267510,267512,340.21319,58,60.0,O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC2(CCNCC2)CC1,3
+pos,test,5095,POS-C034166,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccco2)CC1,[M+H]+,209455,209457,370.10831,12,20.0,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccco2)CC1,4
+pos,test,5096,POS-C034180,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc2c(c1)OCO2,[M+H]+,163735,163737,334.08406,18,20.0,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc2c(c1)OCO2,4
+pos,test,5097,POS-C034183,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1,[M+H]+,254825,254827,329.14152,68,60.0,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1,7
+pos,test,5098,POS-C034184,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1OCC1CCCO1,[M+H]+,251436,251438,346.12045,13,20.0,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1OCC1CCCO1,4
+pos,test,5099,POS-C034186,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,[M+H]+,468456,468458,331.13201,129,20.0,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,5
+pos,test,5100,POS-C034187,O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1,[M+H]+,54771,54773,308.99176,27,60.0,O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1,4
+pos,test,5101,POS-C034189,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,[M+H]+,487065,487067,388.13772,49,60.0,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,4
+pos,test,5102,POS-C034193,O=C(Cc1ccc(F)cc1)N1CC2(CC(c3ccccc3)C2)C1,[M+H]+,281994,281996,310.16017,75,20.0,O=C(Cc1ccc(F)cc1)N1CC2(CC(c3ccccc3)C2)C1,7
+pos,test,5103,POS-C034202,O=C(Cc1ccc(F)cc1)NCCOc1ccc(-c2ccc(F)cc2)nn1,[M+H]+,276263,276265,370.13616,17,15.0,O=C(Cc1ccc(F)cc1)NCCOc1nnc(-c2ccc(F)cc2)cc1,4
+pos,test,5104,POS-C034207,O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2,[M+H]+,119161,119163,301.0983,26,30.0,O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2,4
+pos,test,5105,POS-C034208,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,[M+H]+,373411,373413,447.13508,78,20.0,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,7
+pos,test,5106,POS-C034216,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,[M+H]+,523711,523713,315.11617,94,20.0,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,4
+pos,test,5107,POS-C034221,O=C(Cc1ccc2[nH]ncc2c1)N1CC2CN(c3ccccc3)CC2C1,[M+H]+,313454,313456,347.18664,12,15.0,O=C(Cc1ccc2[nH]ncc2c1)N1CC2CN(c3ccccc3)CC2C1,4
+pos,test,5108,POS-C034222,O=C(Cc1ccc2[nH]ncc2c1)NCC(=O)N1CCCC1,[M+H]+,100065,100067,287.15025,20,15.0,O=C(Cc1cc2c(cc1)[nH]nc2)NCC(=O)N1CCCC1,4
+pos,test,5109,POS-C034227,O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,285966,285968,356.14925,20,15.0,O=C(Cc1cc2c(cc1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O,4
+pos,test,5110,POS-C034228,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,[M+H]+,128223,128225,313.12952,64,30.0,O=C(Cc1cc2c(cc1)OCO2)N1CC(Nc2ncncc2)C1,12
+pos,test,5111,POS-C034235,O=C(Cc1ccc2cn[nH]c2c1)Nc1cc(C2CCOCC2)[nH]n1,[M+H]+,177184,177186,326.16115,8,20.0,O=C(Cc1cc2c(cc1)cn[nH]2)Nc1n[nH]c(C2CCOCC2)c1,7
+pos,test,5112,POS-C034238,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,[M+H]+,527705,527707,429.042,4,20.0,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,7
+pos,test,5113,POS-C034245,O=C(Cc1cccc(F)c1)NCC(=O)N1CCNC(=O)C1c1ccccc1F,[M+H]+,279378,279380,388.14672,24,20.0,O=C(Cc1cc(F)ccc1)NCC(=O)N1CCNC(=O)C1c1ccccc1F,4
+pos,test,5114,POS-C034253,O=C(Cc1cccc2ccccc12)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,[M+H]+,398234,398236,438.2176,10,20.0,O=C(Cc1cccc2ccccc12)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,7
+pos,test,5115,POS-C034261,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,[M+H]+,350932,350934,359.1754,34,60.0,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,7
+pos,test,5116,POS-C034278,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,[M+H]+,512728,512730,304.08473,54,20.0,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,4
+pos,test,5117,POS-C034279,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,[M+H]+,340785,340787,351.2067,34,20.0,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,4
+pos,test,5118,POS-C034298,O=C(Cc1ccccc1Cl)NCc1ccc(-c2cccs2)o1,[M+H]+,159010,159012,332.05065,65,20.0,O=C(Cc1ccccc1Cl)NCc1ccc(-c2cccs2)o1,4
+pos,test,5119,POS-C034309,O=C(Cc1cccn1-c1ccccc1)NCCN1CCc2ccccc2C1,[M+H]+,354695,354697,360.20704,93,20.0,O=C(Cc1cccn1-c1ccccc1)NCCN1CCc2ccccc2C1,7
+pos,test,5120,POS-C034323,O=C(Cc1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1,[M+H]+,64994,64996,326.05153,27,20.0,O=C(Cc1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1,4
+pos,test,5121,POS-C034334,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,[M+H]+,463089,463091,322.093,36,20.0,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,7
+pos,test,5122,POS-C034354,O=C(Cc1ccsc1)NCC1CCCN1c1ncccn1,[M+H]+,101259,101261,303.12741,100,20.0,O=C(Cc1ccsc1)NCC1CCCN1c1ncccn1,7
+pos,test,5123,POS-C034365,O=C(Cc1cnn2c1CCCC2)N1CCN(CCc2ccccc2)CC1,[M+H]+,324114,324116,353.23359,109,20.0,O=C(Cc1c2CCCCn2nc1)N1CCN(CCc2ccccc2)CC1,7
+pos,test,5124,POS-C034368,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,[M+H]+,532629,532631,306.11247,86,20.0,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,4
+pos,test,5125,POS-C034374,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,276153,276155,401.07212,44,60.0,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,4
+pos,test,5126,POS-C034375,O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,329207,329209,424.11257,63,20.0,O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7
+pos,test,5127,POS-C034378,O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,328940,328942,440.08302,21,20.0,O=C(Cc1csc(-c2cc(Cl)ccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7
+pos,test,5128,POS-C034379,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,330531,330533,406.12199,9,20.0,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,3
+pos,test,5129,POS-C034385,O=C(Cc1csc(-c2cccs2)n1)N1CCC(Cn2ccnn2)CC1,[M+H]+,177723,177725,374.11038,8,20.0,O=C(Cc1csc(-c2cccs2)n1)N1CCC(Cn2ccnn2)CC1,7
+pos,test,5130,POS-C034388,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,[M+H]+,457873,457875,301.11176,48,20.0,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,4
+pos,test,5131,POS-C034408,O=C(Cc1nc2ccccc2s1)Nc1c(Cl)cccc1Cl,[M+H]+,80948,80950,336.99636,18,20.0,O=C(Cc1nc2ccccc2s1)Nc1c(Cl)cccc1Cl,4
+pos,test,5132,POS-C034409,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,[M+H]+,305701,305703,359.15025,15,20.0,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,7
+pos,test,5133,POS-C034418,O=C(Cn1c(-c2nnco2)cc2ccccc21)NCCc1ccccc1,[M+H]+,278276,278278,347.15025,30,60.0,O=C(Cn1c(-c2nnco2)cc2ccccc21)NCCc1ccccc1,7
+pos,test,5134,POS-C034439,O=C(Cn1c(=O)oc2ccccc21)NCC1(N2CCOCC2)CCSCC1,[M+H]+,267315,267317,392.16385,47,20.0,O=C(Cn1c(=O)oc2ccccc21)NCC1(N2CCOCC2)CCSCC1,4
+pos,test,5135,POS-C034457,O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1,[M+H]+,376777,376779,412.21319,17,60.0,O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1,3
+pos,test,5136,POS-C034465,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1,[M+H]+,335358,335360,447.11398,12,20.0,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1,7
+pos,test,5137,POS-C034466,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1,[M+H]+,362832,362834,491.12469,4,20.0,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cc(C(F)(F)F)ccc2)cc1,6
+pos,test,5138,POS-C034472,O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,[M+H]+,374471,374473,395.18664,54,20.0,O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,7
+pos,test,5139,POS-C034481,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,[M+H]+,451645,451647,305.11075,18,15.0,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,4
+pos,test,5140,POS-C034482,O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1,[M+H]+,110370,110372,311.14239,127,20.0,O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1,12
+pos,test,5141,POS-C034488,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,[M+H]+,519640,519642,301.1659,12,45.0,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,4
+pos,test,5142,POS-C034506,O=C(Cn1cnc(C2CC2)cc1=O)N1CC(Cn2cc(Cl)cn2)C1,[M+H]+,133575,133577,348.12218,57,60.0,O=C(Cn1cnc(C2CC2)cc1=O)N1CC(Cn2cc(Cl)cn2)C1,4
+pos,test,5143,POS-C034511,O=C(Cn1cnc2c(sc3nc(-c4ccccc4)ccc32)c1=O)NCCC1=CCCCC1,[M+H]+,375975,375977,445.16927,20,60.0,O=C(Cn1cnc2c(sc3c2ccc(-c2ccccc2)n3)c1=O)NCCC1=CCCCC1,5
+pos,test,5144,POS-C034512,O=C(Cn1cnc2c(sc3ncccc32)c1=O)NCc1ccco1,[M+H]+,117658,117660,341.07029,104,20.0,O=C(Cn1cnc2c(sc3c2cccn3)c1=O)NCc1ccco1,4
+pos,test,5145,POS-C034524,O=C(Cn1cnc2ncccc2c1=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,[M+H]+,306713,306715,445.15943,17,30.0,O=C(Cn1cnc2ncccc2c1=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,7
+pos,test,5146,POS-C034545,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,[M+H]+,537653,537655,401.14197,7,20.0,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,7
+pos,test,5147,POS-C034553,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1,[M+H]+,73142,73144,317.15837,33,20.0,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1,15
+pos,test,5148,POS-C034558,O=C(Cn1nc(Cl)nc1Cl)N(c1ccccc1)c1ccccc1,[M+H]+,116876,116878,347.04609,70,20.0,O=C(Cn1nc(Cl)nc1Cl)N(c1ccccc1)c1ccccc1,4
+pos,test,5149,POS-C034560,O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F,[M+H]+,304784,304786,467.10923,14,15.0,O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1c(C(F)(F)F)cc(Cl)cc1,4
+pos,test,5150,POS-C034561,O=C(Cn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O)NC1CCCCC1,[M+H]+,252047,252049,386.16229,34,60.0,O=C(Cn1nc2c(=O)n(-c3cc(F)ccc3)ccn2c1=O)NC1CCCCC1,4
+pos,test,5151,POS-C034565,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,479739,479741,356.16048,17,20.0,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,4
+pos,test,5152,POS-C034567,O=C(Cn1nc2ccc(Cl)nn2c1=O)c1ccc(Cl)cc1,[M+H]+,54200,54202,323.00971,22,60.0,O=C(Cn1nc2ccc(Cl)nn2c1=O)c1ccc(Cl)cc1,4
+pos,test,5153,POS-C034570,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1,[M+H]+,539052,539054,380.17172,54,45.0,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,6
+pos,test,5154,POS-C034571,O=C(Cn1nc2ncccn2c1=O)Nc1ccccc1C(F)(F)F,[M+H]+,55426,55428,338.08594,18,20.0,O=C(Cn1nc2ncccn2c1=O)Nc1ccccc1C(F)(F)F,4
+pos,test,5155,POS-C034587,O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)NCc1ccco1,[M+H]+,131998,132000,328.14042,66,15.0,O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)NCc1ccco1,4
+pos,test,5156,POS-C034593,O=C(Cn1nnc2ccccc21)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,[M+H]+,245356,245358,418.15977,25,20.0,O=C(Cn1nnc2ccccc21)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,7
+pos,test,5157,POS-C034595,O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1,[M+H]+,275355,275357,378.13608,91,60.0,O=C(Cn1nnc2ccccc21)NCc1cc(F)c(Oc2cnccc2)cc1,7
+pos,test,5158,POS-C034598,O=C(Cn1nnc2ccccc2c1=O)NCCC1=CCCCC1,[M+H]+,181136,181138,313.1659,66,20.0,O=C(Cn1nnc2ccccc2c1=O)NCCC1=CCCCC1,4
+pos,test,5159,POS-C034604,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,[M+H]+,485548,485550,434.0611,8,20.0,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,4
+pos,test,5160,POS-C034612,O=C(N/N=C/C1CC2CCC1C2)c1sc2cc(F)ccc2c1Cl,[M+H]+,163278,163280,351.07287,14,60.0,O=C(N/N=C/C1CC2CCC1C2)c1sc2cc(F)ccc2c1Cl,4
+pos,test,5161,POS-C034623,O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1,[M+H]+,348034,348036,436.0881,101,20.0,O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1,4
+pos,test,5162,POS-C034626,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1,[M+H]+,56804,56806,318.07206,7,30.0,O=C(N/N=C/c1cc([N+](=O)[O-])c(O)cc1)c1cc(O)cc(O)c1,4
+pos,test,5163,POS-C034634,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,[M+H]+,123597,123599,303.09619,110,20.0,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,7
+pos,test,5164,POS-C034641,O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1,[M+H]+,275087,275089,410.04987,32,20.0,O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1,4
+pos,test,5165,POS-C034649,O=C(N/N=C1\CC2CCC1C2)c1ccccc1Br,[M+H]+,62560,62562,307.04405,80,20.0,O=C(N/N=C1\CC2CCC1C2)c1ccccc1Br,4
+pos,test,5166,POS-C034654,O=C(N1CC(c2nc(-c3ccncc3)no2)C1)C1(c2ccccc2)CCOCC1,[M+H]+,334600,334602,391.17647,71,20.0,O=C(N1CC(c2nc(-c3ccncc3)no2)C1)C1(c2ccccc2)CCOCC1,4
+pos,test,5167,POS-C034655,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,[M+H]+,550291,550293,434.18745,13,20.0,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,7
+pos,test,5168,POS-C034658,O=C(N1CCC(Cc2ccccc2)CC1)N1CCOC2(CCCOC2)C1,[M+H]+,325747,325749,359.23292,91,60.0,O=C(N1CCC(Cc2ccccc2)CC1)N1CCOC2(CCCOC2)C1,7
+pos,test,5169,POS-C034668,O=C(N1CCOCC1)N1CCC(COc2cccc(C(F)(F)F)n2)C1,[M+H]+,141720,141722,360.15295,22,60.0,O=C(N1CCOCC1)N1CCC(COc2cccc(C(F)(F)F)n2)C1,7
+pos,test,5170,POS-C034669,O=C(N1CCOCC1)N1CCC2CN(c3ccccn3)CC21,[M+H]+,149039,149041,303.18155,46,60.0,O=C(N1CCOCC1)N1CCC2CN(c3ccccn3)CC21,7
+pos,test,5171,POS-C034672,O=C(N1CCc2ncncc2C1)C1(c2cccs2)CCCC1,[M+H]+,176626,176628,314.13216,29,45.0,O=C(N1CCc2ncncc2C1)C1(c2cccs2)CCCC1,7
+pos,test,5172,POS-C034673,O=C(N1CCn2nc3c(c2C1)CCC3)C1(c2cccs2)CCCC1,[M+H]+,262601,262603,342.16346,31,20.0,O=C(N1CCn2nc3c(c2C1)CCC3)C1(c2cccs2)CCCC1,7
+pos,test,5173,POS-C034675,O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1,[M+H]+,152093,152095,310.1649,90,20.0,O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1,4
+pos,test,5174,POS-C034678,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,[M+H]+,521843,521845,419.03715,10,20.0,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,12
+pos,test,5175,POS-C034700,O=C(NC(=S)Nc1ccccc1O)c1ccccc1OCCOc1ccccc1,[M+H]+,331708,331710,409.12165,19,60.0,O=C(NC(=S)Nc1ccccc1O)c1ccccc1OCCOc1ccccc1,4
+pos,test,5176,POS-C034707,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2,[M+H]+,472759,472761,343.12885,19,20.0,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,2
+pos,test,5177,POS-C034708,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,[M+H]+,86463,86465,256.09682,18,15.0,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,9
+pos,test,5178,POS-C034716,O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F,[M+H]+,11371,11373,276.0678,29,60.0,O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F,4
+pos,test,5179,POS-C034719,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,[M+H]+,88461,88463,331.08594,8,15.0,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,7
+pos,test,5180,POS-C034721,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,[M+H]+,528398,528400,329.10513,33,60.0,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,4
+pos,test,5181,POS-C034740,O=C(NC(Cc1ccccn1)c1ccccc1)N1CCCCC1,[M+H]+,261678,261680,310.19139,11,60.0,O=C(NC(Cc1ccccn1)c1ccccc1)N1CCCCC1,7
+pos,test,5182,POS-C034741,O=C(NC(Cc1cccnc1)C(=O)NC1CCOC1)c1ccccc1,[M+H]+,256351,256353,340.16557,33,60.0,O=C(NC(Cc1cnccc1)C(=O)NC1CCOC1)c1ccccc1,7
+pos,test,5183,POS-C034744,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,[M+H]+,216461,216463,347.16779,86,60.0,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,7
+pos,test,5184,POS-C034745,O=C(NC(c1ccccc1)C1CC1)c1cc(C2CC2)[nH]n1,[M+H]+,175207,175209,282.16009,25,15.0,O=C(NC(c1ccccc1)C1CC1)c1n[nH]c(C2CC2)c1,4
+pos,test,5185,POS-C034777,O=C(NC1(CO)CCOC1)c1cc(F)cc2ccoc12,[M+H]+,61412,61414,280.09796,43,20.0,O=C(NC1(CO)CCOC1)c1c2occc2cc(F)c1,7
+pos,test,5186,POS-C034792,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,[M+H]+,62591,62593,323.03897,22,15.0,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,9
+pos,test,5187,POS-C034794,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1ncoc1-c1ccc2c(c1)OCCO2,[M+H]+,339787,339789,412.1867,36,20.0,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1c(-c2cc3c(cc2)OCCO3)ocn1,4
+pos,test,5188,POS-C034798,O=C(NC1CC(Cn2cccn2)C1)c1cc2ccccn2c1,[M+H]+,171902,171904,295.15534,23,30.0,O=C(NC1CC(Cn2cccn2)C1)c1cn2ccccc2c1,4
+pos,test,5189,POS-C034799,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1,[M+H]+,283068,283070,349.1659,20,30.0,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cnccc2)cc1,4
+pos,test,5190,POS-C034800,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1,[M+H]+,537378,537380,353.10513,19,30.0,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,7
+pos,test,5191,POS-C034810,O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1,[M+H]+,223699,223701,386.1686,10,15.0,O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1,7
+pos,test,5192,POS-C034818,O=C(NC1CC1)C1CN(Cc2cccc(C(F)(F)F)c2)CCO1,[M+H]+,137261,137263,329.14714,32,60.0,O=C(NC1CC1)C1CN(Cc2cccc(C(F)(F)F)c2)CCO1,7
+pos,test,5193,POS-C034825,O=C(NC1CC1)C1CN(c2ncc(Br)cn2)CCO1,[M+H]+,27308,27310,327.04511,15,30.0,O=C(NC1CC1)C1CN(c2ncc(Br)cn2)CCO1,4
+pos,test,5194,POS-C034831,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,[M+H]+,505899,505901,287.13141,97,20.0,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,4
+pos,test,5195,POS-C034863,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,[M+H]+,477364,477366,307.238,29,20.0,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,4
+pos,test,5196,POS-C034866,O=C(NC1CCCC1)C1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CCC2)C1,[M+H]+,358792,358794,396.22817,8,30.0,O=C(NC1CCCC1)C1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CCC2)C1,4
+pos,test,5197,POS-C034879,O=C(NC1CCCC1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,[M+H]+,61134,61136,326.12232,25,30.0,O=C(NC1CCCC1)c1nn(-c2ccc(C(F)(F)F)cc2)nn1,12
+pos,test,5198,POS-C034882,O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,[M+H]+,353438,353440,377.18597,6,20.0,O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,7
+pos,test,5199,POS-C034885,O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1,[M+H]+,342582,342584,410.20091,12,20.0,O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1,7
+pos,test,5200,POS-C034886,O=C(NC1CCCCC1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1,[M+H]+,298938,298940,377.18934,32,20.0,O=C(NC1CCCCC1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1,7
+pos,test,5201,POS-C034887,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,[M+H]+,540933,540935,330.25399,16,30.0,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,4
+pos,test,5202,POS-C034894,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,[M+H]+,526896,526898,325.21218,15,20.0,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,4
+pos,test,5203,POS-C034898,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,[M+H]+,495890,495892,433.23982,16,60.0,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,4
+pos,test,5204,POS-C034899,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,[M+H]+,543594,543596,382.22375,117,20.0,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,4
+pos,test,5205,POS-C034902,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,[M+H]+,517805,517807,303.13393,16,60.0,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,16
+pos,test,5206,POS-C034910,O=C(NC1CCCCNC1=O)c1ccc(Br)cn1,[M+H]+,26095,26097,312.03422,58,20.0,O=C(NC1CCCCNC1=O)c1ncc(Br)cc1,4
+pos,test,5207,POS-C034928,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,[M+H]+,473925,473927,310.155,36,60.0,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,4
+pos,test,5208,POS-C034938,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,[M+H]+,480148,480150,385.17335,47,60.0,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,7
+pos,test,5209,POS-C034944,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1,[M+H]+,535228,535230,354.19245,20,20.0,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,7
+pos,test,5210,POS-C034950,O=C(NC1CCN(CC(F)F)CC1)c1cnc(Oc2ccccc2)cn1,[M+H]+,216489,216491,363.16271,25,30.0,O=C(NC1CCN(CC(F)F)CC1)c1cnc(Oc2ccccc2)cn1,7
+pos,test,5211,POS-C034959,O=C(NC1CCN(Cc2ccccc2)CC1)C1CC(=O)N(CCc2ccccc2)C1,[M+H]+,380604,380606,406.2489,15,60.0,O=C(NC1CCN(Cc2ccccc2)CC1)C1CC(=O)N(CCc2ccccc2)C1,7
+pos,test,5212,POS-C034965,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1,[M+H]+,519392,519394,301.1659,41,20.0,O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1,4
+pos,test,5213,POS-C034967,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc2[nH]ccc12,[M+H]+,339963,339965,376.21319,67,20.0,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc2[nH]ccc12,7
+pos,test,5214,POS-C034986,O=C(NC1CCOC1)c1cc(F)cc2cccnc12,[M+H]+,59389,59391,261.10338,26,20.0,O=C(NC1CCOC1)c1c2ncccc2cc(F)c1,7
+pos,test,5215,POS-C034992,O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1,[M+H]+,142726,142728,321.12674,39,20.0,O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1,4
+pos,test,5216,POS-C035004,O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1,[M+H]+,92284,92286,318.11161,11,20.0,O=C(NC1CCc2c1cccc2Cl)N1CCn2cnnc2C1,4
+pos,test,5217,POS-C035012,O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1,[M+H]+,180740,180742,297.17099,102,45.0,O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1,7
+pos,test,5218,POS-C035016,O=C(NC1CN(c2cc(C(F)(F)F)ccn2)C1)c1ccccn1,[M+H]+,85833,85835,323.11142,38,45.0,O=C(NC1CN(c2cc(C(F)(F)F)ccn2)C1)c1ccccn1,7
+pos,test,5219,POS-C035031,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,[M+H]+,470182,470184,286.19139,51,60.0,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,7
+pos,test,5220,POS-C035036,O=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1,[M+H]+,208236,208238,328.10019,25,20.0,O=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1,4
+pos,test,5221,POS-C035037,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,[M+H]+,542584,542586,417.13011,19,20.0,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,4
+pos,test,5222,POS-C035046,O=C(NCC#CCN1CCOCC1)c1cc(-c2ccco2)on1,[M+H]+,131290,131292,316.12918,142,20.0,O=C(NCC#CCN1CCOCC1)c1cc(-c2ccco2)on1,12
+pos,test,5223,POS-C035053,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,[M+H]+,517701,517703,320.1405,25,30.0,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,4
+pos,test,5224,POS-C035063,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,[M+H]+,504366,504368,332.9903,11,15.0,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,4
+pos,test,5225,POS-C035065,O=C(NCC(=O)N1CCc2ccccc21)N1CCC2(CCO2)CC1,[M+H]+,228056,228058,330.18122,26,20.0,O=C(NCC(=O)N1CCc2ccccc21)N1CCC2(CCO2)CC1,4
+pos,test,5226,POS-C035068,O=C(NCC(C(=O)O)c1ccccc1)c1ccnc(C2CC2)n1,[M+H]+,167629,167631,312.13427,34,60.0,O=C(NCC(C(=O)O)c1ccccc1)c1nc(C2CC2)ncc1,4
+pos,test,5227,POS-C035070,O=C(NCC(C(=O)O)c1ccccc1)c1cscn1,[M+H]+,38607,38609,277.06414,32,60.0,O=C(NCC(C(=O)O)c1ccccc1)c1cscn1,4
+pos,test,5228,POS-C035071,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1,[M+H]+,473607,473609,331.14525,39,20.0,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,7
+pos,test,5229,POS-C035075,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1,[M+H]+,57834,57836,316.06136,7,60.0,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1,4
+pos,test,5230,POS-C035077,O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2,[M+H]+,250971,250973,326.13868,12,30.0,O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2,4
+pos,test,5231,POS-C035082,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,[M+H]+,230573,230575,807.87195,4,20.0,O=C(NCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I,4
+pos,test,5232,POS-C035088,O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1,[M+H]+,140814,140816,306.11584,9,20.0,O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1,4
+pos,test,5233,POS-C035098,O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1,[M+H]+,196531,196533,322.21252,20,60.0,O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1,15
+pos,test,5234,POS-C035108,O=C(NCC(c1ccoc1)N1CCSCC1)c1ccsc1,[M+H]+,99154,99156,323.08825,33,20.0,O=C(NCC(c1ccoc1)N1CCSCC1)c1ccsc1,4
+pos,test,5235,POS-C035121,O=C(NCC1(C(O)c2ccccc2)CC1)c1cc(F)ccc1N1CCOCC1,[M+H]+,339100,339102,385.1922,18,20.0,O=C(NCC1(C(O)c2ccccc2)CC1)c1c(N2CCOCC2)ccc(F)c1,4
+pos,test,5236,POS-C035134,O=C(NCC1(N2CCOCC2)CCC1)c1cc2ccccc2o1,[M+H]+,224595,224597,315.17032,17,45.0,O=C(NCC1(N2CCOCC2)CCC1)c1cc2ccccc2o1,7
+pos,test,5237,POS-C035137,O=C(NCC1(N2CCOCC2)CCC1)c1noc2c1CCCC2,[M+H]+,194559,194561,320.19687,150,20.0,O=C(NCC1(N2CCOCC2)CCC1)c1noc2c1CCCC2,7
+pos,test,5238,POS-C035139,O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1,[M+H]+,298971,298973,361.21218,10,60.0,O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1,7
+pos,test,5239,POS-C035152,O=C(NCC1(O)CCCCC1)c1ccc2ccccc2n1,[M+H]+,179689,179691,285.15975,31,15.0,O=C(NCC1(O)CCCCC1)c1nc2ccccc2cc1,4
+pos,test,5240,POS-C035159,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,[M+H]+,451801,451803,314.03863,34,20.0,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,4
+pos,test,5241,POS-C035164,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,[M+H]+,70511,70513,328.06718,12,15.0,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,4
+pos,test,5242,POS-C035179,O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1,[M+H]+,251414,251416,314.13062,22,60.0,O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1,7
+pos,test,5243,POS-C035184,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,[M+H]+,469128,469130,301.13691,40,30.0,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,7
+pos,test,5244,POS-C035189,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,[M+H]+,456092,456094,310.04632,30,60.0,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,4
+pos,test,5245,POS-C035199,O=C(NCC12CCC(CC1)C2)N1CCC(N2CCCC2)C1,[M+H]+,197396,197398,292.23834,25,45.0,O=C(NCC12CCC(CC1)C2)N1CCC(N2CCCC2)C1,7
+pos,test,5246,POS-C035200,O=C(NCC1=CCCCC1)NC1CCN(C(=O)C2CC2)CC1,[M+H]+,196405,196407,306.2176,74,20.0,O=C(NCC1=CCCCC1)NC1CCN(C(=O)C2CC2)CC1,4
+pos,test,5247,POS-C035205,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)NC1CCCCC1,[M+H]+,267302,267304,360.19178,14,20.0,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)NC1CCCCC1,7
+pos,test,5248,POS-C035219,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,[M+H]+,152321,152323,327.19909,42,60.0,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,7
+pos,test,5249,POS-C035241,O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,[M+H]+,385161,385163,415.20162,22,20.0,O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,4
+pos,test,5250,POS-C035244,O=C(NCC1CCCO1)c1ccnc(C(=O)O)c1,[M+H]+,26794,26796,251.10263,102,30.0,O=C(NCC1CCCO1)c1cc(C(=O)O)ncc1,7
+pos,test,5251,POS-C035252,O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Cl,[M+H]+,212562,212564,347.1157,21,30.0,O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Cl,7
+pos,test,5252,POS-C035260,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,[M+H]+,469923,469925,358.17369,12,20.0,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,7
+pos,test,5253,POS-C035264,O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(-c2ccoc2)n1,[M+H]+,92598,92600,360.09881,76,20.0,O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(-c2cocc2)n1,7
+pos,test,5254,POS-C035276,O=C(NCC1CCNC1)c1cccc(Cl)c1,[M+H]+,27405,27407,239.09457,20,20.0,O=C(NCC1CCNC1)c1cccc(Cl)c1,4
+pos,test,5255,POS-C035278,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,[M+H]+,463878,463880,275.1754,26,15.0,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,4
+pos,test,5256,POS-C035283,O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1,[M+H]+,474736,474738,392.10971,22,20.0,O=C(NCC1CNC1)c1c(S(=O)(=O)N2CCc3ccccc3C2)ccs1,4
+pos,test,5257,POS-C035289,O=C(NCC1COCCO1)c1cnn2cccc(Br)c12,[M+H]+,41015,41017,340.02913,39,20.0,O=C(NCC1COCCO1)c1c2c(Br)cccn2nc1,4
+pos,test,5258,POS-C035314,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,[M+H]+,543253,543255,367.21285,86,20.0,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,7
+pos,test,5259,POS-C035320,O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,[M+H]+,32481,32483,365.03517,27,60.0,O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,4
+pos,test,5260,POS-C035327,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,[M+H]+,510987,510989,318.09252,55,20.0,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,4
+pos,test,5261,POS-C035332,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,[M+H]+,540944,540946,330.25399,27,20.0,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,7
+pos,test,5262,POS-C035334,O=C(NCCCN1CCCC1=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1,[M+H]+,321352,321354,448.15685,35,60.0,O=C(NCCCN1CCCC1=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1,7
+pos,test,5263,POS-C035336,O=C(NCCCN1CCOCC1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1,[M+H]+,360934,360936,434.24719,6,15.0,O=C(NCCCN1CCOCC1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1,7
+pos,test,5264,POS-C035337,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12,[M+H]+,385981,385983,442.22375,13,20.0,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12,7
+pos,test,5265,POS-C035342,O=C(NCCCN1CCOCC1)c1ccccc1Br,[M+H]+,454850,454852,327.07027,16,20.0,O=C(NCCCN1CCOCC1)c1ccccc1Br,7
+pos,test,5266,POS-C035348,O=C(NCCCNC(=O)c1ccccn1)c1ccc(F)cc1,[M+H]+,126536,126538,302.12993,26,30.0,O=C(NCCCNC(=O)c1ccccn1)c1ccc(F)cc1,4
+pos,test,5267,POS-C035357,O=C(NCCCOC(=O)c1ccccc1)c1ccncc1,[M+H]+,127159,127161,285.12337,16,30.0,O=C(NCCCOC(=O)c1ccccc1)c1ccncc1,7
+pos,test,5268,POS-C035361,O=C(NCCCc1ccccc1)N(CCc1cccs1)Cc1ccco1,[M+H]+,317653,317655,369.16312,8,30.0,O=C(NCCCc1ccccc1)N(CCc1cccs1)Cc1ccco1,7
+pos,test,5269,POS-C035365,O=C(NCCCc1ccccc1)NCCC(O)c1ccoc1,[M+H]+,186919,186921,303.17032,11,60.0,O=C(NCCCc1ccccc1)NCCC(O)c1ccoc1,4
+pos,test,5270,POS-C035367,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,[M+H]+,476590,476592,329.1972,59,20.0,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,4
+pos,test,5271,POS-C035378,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,[M+H]+,479195,479197,306.16009,9,20.0,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,7
+pos,test,5272,POS-C035387,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,[M+H]+,546855,546857,385.1659,13,20.0,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,7
+pos,test,5273,POS-C035388,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,[M+H]+,63141,63143,307.09563,10,20.0,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,4
+pos,test,5274,POS-C035408,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccco1,[M+H]+,178462,178464,334.13168,32,20.0,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccco1,7
+pos,test,5275,POS-C035411,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,[M+H]+,519793,519795,317.14306,17,60.0,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,7
+pos,test,5276,POS-C035413,O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1,[M+H]+,49893,49895,283.13201,33,20.0,O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1,4
+pos,test,5277,POS-C035420,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F,[M+H]+,470175,470177,435.10543,20,20.0,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,4
+pos,test,5278,POS-C035423,O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl,[M+H]+,95138,95140,325.0772,10,30.0,O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl,7
+pos,test,5279,POS-C035431,O=C(NCCNC(=O)N1CCCC1CN1CCCCC1)c1ccccc1Cl,[M+H]+,299889,299891,393.20518,9,20.0,O=C(NCCNC(=O)N1CCCC1CN1CCCCC1)c1ccccc1Cl,7
+pos,test,5280,POS-C035432,O=C(NCCNC(=O)N1CCCC1Cc1ccccc1)c1ccco1,[M+H]+,262017,262019,342.18122,40,20.0,O=C(NCCNC(=O)N1CCCC1Cc1ccccc1)c1ccco1,7
+pos,test,5281,POS-C035433,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,[M+H]+,466185,466187,310.11862,18,30.0,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,7
+pos,test,5282,POS-C035435,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,[M+H]+,85059,85061,338.04576,21,30.0,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,7
+pos,test,5283,POS-C035436,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,[M+H]+,57108,57110,327.02977,36,20.0,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,4
+pos,test,5284,POS-C035443,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,[M+H]+,204681,204683,321.1346,77,20.0,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,7
+pos,test,5285,POS-C035444,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,[M+H]+,451562,451564,307.08594,20,20.0,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,4
+pos,test,5286,POS-C035447,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,[M+H]+,520760,520762,315.19279,8,30.0,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,15
+pos,test,5287,POS-C035458,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc2ccccc2c1,[M+H]+,348092,348094,388.14558,6,20.0,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc2ccccc2c1,3
+pos,test,5288,POS-C035460,O=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1F,[M+H]+,118959,118961,322.08854,11,60.0,O=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1F,4
+pos,test,5289,POS-C035469,O=C(NCCSCc1c(Cl)cccc1Cl)c1ccco1,[M+H]+,58736,58738,330.01168,12,20.0,O=C(NCCSCc1c(Cl)cccc1Cl)c1ccco1,4
+pos,test,5290,POS-C035474,O=C(NCCc1c(F)cccc1F)C1CCCN1C(=O)c1ccccc1,[M+H]+,281618,281620,359.15656,40,20.0,O=C(NCCc1c(F)cccc1F)C1CCCN1C(=O)c1ccccc1,7
+pos,test,5291,POS-C035481,O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1,[M+H]+,337482,337484,349.19105,30,30.0,O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1,4
+pos,test,5292,POS-C035483,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1,[M+H]+,333007,333009,388.1768,57,60.0,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1,4
+pos,test,5293,POS-C035486,O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1,[M+H]+,262750,262752,338.19754,25,20.0,O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1,4
+pos,test,5294,POS-C035490,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,[M+H]+,373723,373725,393.17099,40,45.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,7
+pos,test,5295,POS-C035496,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1,[M+H]+,312342,312344,432.11432,63,20.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(N2CCCCS2(=O)=O)c(Cl)cc1,4
+pos,test,5296,POS-C035499,O=C(NCCc1c[nH]c2ccccc12)c1cccc(Nc2ncccn2)c1,[M+H]+,307471,307473,358.16624,19,20.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(Nc2ncccn2)ccc1,7
+pos,test,5297,POS-C035514,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1,[M+H]+,282450,282452,321.15975,12,30.0,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1,7
+pos,test,5298,POS-C035515,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1,[M+H]+,168804,168806,324.1455,149,20.0,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1,4
+pos,test,5299,POS-C035516,O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3ccc(Br)cc3CN21,[M+H]+,281099,281101,414.08116,45,60.0,O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3c(cc(Br)cc3)CN21,4
+pos,test,5300,POS-C035520,O=C(NCCc1ccc(OC(=O)c2ccco2)cc1)c1ccco1,[M+H]+,202783,202785,326.1023,24,30.0,O=C(NCCc1ccc(OC(=O)c2ccco2)cc1)c1ccco1,7
+pos,test,5301,POS-C035528,O=C(NCCc1cccc(Cl)c1)NCC1CCC1,[M+H]+,72937,72939,267.12587,75,20.0,O=C(NCCc1cc(Cl)ccc1)NCC1CCC1,7
+pos,test,5302,POS-C035539,O=C(NCCc1ccccc1)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,[M+H]+,315927,315929,382.17613,14,20.0,O=C(NCCc1ccccc1)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,6
+pos,test,5303,POS-C035540,O=C(NCCc1ccccc1)NCCC(O)c1ccsc1,[M+H]+,142314,142316,305.13182,37,20.0,O=C(NCCc1ccccc1)NCCC(O)c1ccsc1,4
+pos,test,5304,POS-C035562,O=C(NCCc1ccncc1)N1CC(CC2CC2)C1,[M+H]+,108164,108166,260.17574,32,20.0,O=C(NCCc1ccncc1)N1CC(CC2CC2)C1,4
+pos,test,5305,POS-C035568,O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1,[M+H]+,170278,170280,348.11095,12,20.0,O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1,15
+pos,test,5306,POS-C035573,O=C(NCCc1cnc(C2CC2)nc1)N1CCc2c(F)ccc(F)c2C1,[M+H]+,251598,251600,359.16779,12,30.0,O=C(NCCc1cnc(C2CC2)nc1)N1CCc2c(F)ccc(F)c2C1,7
+pos,test,5307,POS-C035577,O=C(NCCc1cncnc1)C1(c2cccs2)CCCC1,[M+H]+,139711,139713,302.13216,44,60.0,O=C(NCCc1cncnc1)C1(c2cccs2)CCCC1,7
+pos,test,5308,POS-C035586,O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1,[M+H]+,374449,374451,399.15256,16,20.0,O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1,7
+pos,test,5309,POS-C035588,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1,[M+H]+,521965,521967,328.09144,14,60.0,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,7
+pos,test,5310,POS-C035600,O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F,[M+H]+,116314,116316,397.05369,16,30.0,O=C(NCCc1c(Cl)cc(C(F)(F)F)cn1)c1ccccc1C(F)(F)F,4
+pos,test,5311,POS-C035603,O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12,[M+H]+,243935,243937,332.15059,6,15.0,O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12,7
+pos,test,5312,POS-C035605,O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1,[M+H]+,363899,363901,383.18664,7,20.0,O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1,7
+pos,test,5313,POS-C035623,O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12,[M+H]+,246914,246916,319.15534,21,30.0,O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12,7
+pos,test,5314,POS-C035624,O=C(NCCn1ccc2ccoc2c1=O)c1ccc2nccnc2c1,[M+H]+,200741,200743,335.11387,31,20.0,O=C(NCCn1ccc2c(occ2)c1=O)c1cc2nccnc2cc1,4
+pos,test,5315,POS-C035626,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,[M+H]+,467037,467039,309.1346,66,60.0,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,7
+pos,test,5316,POS-C035631,O=C(NCCn1ccnc1)N1CCCC(CO)C1,[M+H]+,32584,32586,253.1659,19,15.0,O=C(NCCn1ccnc1)N1CCCC(CO)C1,4
+pos,test,5317,POS-C035640,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,[M+H]+,489263,489265,386.16115,34,20.0,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,7
+pos,test,5318,POS-C035642,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,[M+H]+,482571,482573,397.15381,61,20.0,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,4
+pos,test,5319,POS-C035646,O=C(NCCn1nc(C(F)(F)F)ccc1=O)C1CCOCC1,[M+H]+,45136,45138,320.12165,15,20.0,O=C(NCCn1nc(C(F)(F)F)ccc1=O)C1CCOCC1,7
+pos,test,5320,POS-C035647,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,[M+H]+,509406,509408,327.10634,17,20.0,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,4
+pos,test,5321,POS-C035648,O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1ccc(N2CCCCC2)nn1,[M+H]+,174640,174642,397.15943,118,60.0,O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1nnc(N2CCCCC2)cc1,4
+pos,test,5322,POS-C035654,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1(c2cccs2)CCCC1,[M+H]+,359380,359382,439.22746,20,45.0,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1(c2cccs2)CCCC1,4
+pos,test,5323,POS-C035659,O=C(NCCn1nccn1)NC(c1ccccc1)c1ccccc1,[M+H]+,214741,214743,322.16624,14,20.0,O=C(NCCn1nccn1)NC(c1ccccc1)c1ccccc1,4
+pos,test,5324,POS-C035662,O=C(NCCn1nnc2ccccc2c1=O)c1ccc2ncccc2c1,[M+H]+,240611,240613,346.12985,100,30.0,O=C(NCCn1nnc2ccccc2c1=O)c1ccc2ncccc2c1,7
+pos,test,5325,POS-C035666,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,[M+H]+,242594,242596,470.03387,11,20.0,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,4
+pos,test,5326,POS-C035676,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,[M+H]+,305087,305089,450.12713,127,20.0,O=C(NCc1c(F)cc(F)cc1F)c1cn2C[C@H]3O[C@@H]4CC[C@@H](C4)N3C(=O)c2c(O)c1=O,7
+pos,test,5327,POS-C035682,O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl,[M+H]+,118558,118560,333.0459,16,20.0,O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl,4
+pos,test,5328,POS-C035690,O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1,[M+H]+,374968,374970,419.17655,15,15.0,O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1,4
+pos,test,5329,POS-C035692,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,[M+H]+,198973,198975,347.10019,11,20.0,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,5
+pos,test,5330,POS-C035700,O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2,[M+H]+,220749,220751,296.17574,25,30.0,O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2,7
+pos,test,5331,POS-C035705,O=C(NCc1ccc(Br)cc1)c1cc(C2CC2)ncn1,[M+H]+,86547,86549,332.0393,28,20.0,O=C(NCc1ccc(Br)cc1)c1cc(C2CC2)ncn1,4
+pos,test,5332,POS-C035715,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,[M+H]+,534650,534652,344.15242,42,20.0,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,4
+pos,test,5333,POS-C035717,O=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccsc2)C1,[M+H]+,178672,178674,350.10884,17,20.0,O=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccsc2)C1,7
+pos,test,5334,POS-C035721,O=C(NCc1ccc(Cl)cc1)NCc1cc(-c2ccoc2)cs1,[M+H]+,161144,161146,347.06155,18,20.0,O=C(NCc1ccc(Cl)cc1)NCc1cc(-c2ccoc2)cs1,7
+pos,test,5335,POS-C035723,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccsc2)o1,[M+H]+,161154,161156,347.06155,8,15.0,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccsc2)o1,4
+pos,test,5336,POS-C035725,O=C(NCc1ccc(Cl)cc1)c1ccc2nc(C3CC3)cn2n1,[M+H]+,161399,161401,327.10071,19,45.0,O=C(NCc1ccc(Cl)cc1)c1ccc2nc(C3CC3)cn2n1,7
+pos,test,5337,POS-C035730,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,[M+H]+,248138,248140,388.13349,7,20.0,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,7
+pos,test,5338,POS-C035737,O=C(NCc1ccc(F)cc1)N1CCC(c2cccs2)CC1,[M+H]+,174842,174844,319.12749,101,20.0,O=C(NCc1ccc(F)cc1)N1CCC(c2cccs2)CC1,7
+pos,test,5339,POS-C035746,O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1,[M+H]+,213142,213144,315.15033,96,60.0,O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1,7
+pos,test,5340,POS-C035747,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,[M+H]+,200163,200165,324.11428,13,60.0,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,4
+pos,test,5341,POS-C035753,O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCn2cncc2C1,[M+H]+,259886,259888,339.18155,27,60.0,O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCn2cncc2C1,7
+pos,test,5342,POS-C035762,O=C(NCc1ccc(Oc2cccnc2)c(F)c1)NCC(O)c1ccc(F)cc1,[M+H]+,306582,306584,400.14672,24,30.0,O=C(NCc1cc(F)c(Oc2cnccc2)cc1)NCC(O)c1ccc(F)cc1,7
+pos,test,5343,POS-C035764,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,[M+H]+,485521,485523,461.08897,72,20.0,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,4
+pos,test,5344,POS-C035766,O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl,[M+H]+,333293,333295,401.14266,72,20.0,O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl,7
+pos,test,5345,POS-C035773,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,[M+H]+,281552,281554,414.13274,36,60.0,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,7
+pos,test,5346,POS-C035776,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,[M+H]+,529565,529567,375.14631,28,60.0,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,7
+pos,test,5347,POS-C035787,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,[M+H]+,279638,279640,485.09234,37,20.0,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,4
+pos,test,5348,POS-C035797,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,[M+H]+,465744,465746,312.08982,17,45.0,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,7
+pos,test,5349,POS-C035802,O=C(NCc1cccc(N2CCCC2=O)c1)N1CCCC(CO)C1,[M+H]+,233228,233230,332.19687,29,20.0,O=C(NCc1cc(N2CCCC2=O)ccc1)N1CCCC(CO)C1,7
+pos,test,5350,POS-C035804,O=C(NCc1cccc(O)c1)C1CCN(c2cnccn2)CC1,[M+H]+,180902,180904,313.1659,71,60.0,O=C(NCc1cc(O)ccc1)C1CCN(c2nccnc2)CC1,4
+pos,test,5351,POS-C035805,O=C(NCc1cccc(O)c1)NC1CCN(C(=O)C2CC2)CC1,[M+H]+,190096,190098,318.18122,22,20.0,O=C(NCc1cc(O)ccc1)NC1CCN(C(=O)C2CC2)CC1,4
+pos,test,5352,POS-C035810,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,[M+H]+,523241,523243,308.15059,17,20.0,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,4
+pos,test,5353,POS-C035825,O=C(NCc1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1,[M+H]+,284162,284164,385.14258,42,20.0,O=C(NCc1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1,4
+pos,test,5354,POS-C035828,O=C(NCc1ccccc1)NC1Cc2ccccc2C1,[M+H]+,171311,171313,267.14919,19,60.0,O=C(NCc1ccccc1)NC1Cc2ccccc2C1,7
+pos,test,5355,POS-C035829,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,[M+H]+,489385,489387,361.13691,16,20.0,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,4
+pos,test,5356,POS-C035832,O=C(NCc1ccccc1)NCC(c1ccsc1)N1CCCC1,[M+H]+,228873,228875,330.16346,22,20.0,O=C(NCc1ccccc1)NCC(c1ccsc1)N1CCCC1,7
+pos,test,5357,POS-C035835,O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1,[M+H]+,287792,287794,367.17647,40,20.0,O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1,4
+pos,test,5358,POS-C035854,O=C(NCc1ccccc1Cl)c1ccc(N2CCCC2)nn1,[M+H]+,129788,129790,317.11636,10,20.0,O=C(NCc1ccccc1Cl)c1ccc(N2CCCC2)nn1,5
+pos,test,5359,POS-C035855,O=C(NCc1ccccc1Cl)c1nnn(-c2ccccc2)n1,[M+H]+,83418,83420,314.08031,107,15.0,O=C(NCc1ccccc1Cl)c1nnn(-c2ccccc2)n1,4
+pos,test,5360,POS-C035856,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1,[M+H]+,522889,522891,381.12405,57,20.0,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,4
+pos,test,5361,POS-C035864,O=C(NCc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1,[M+H]+,204726,204728,321.1346,15,20.0,O=C(NCc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1,7
+pos,test,5362,POS-C035870,O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1,[M+H]+,161050,161052,348.09096,150,20.0,O=C(NCc1cnccc1)C1CC(=O)N(c2cc(F)c(Cl)cc2)C1,4
+pos,test,5363,POS-C035892,O=C(NCc1ccco1)C1CCCN1c1ccnc2c(F)cccc12,[M+H]+,245637,245639,340.14558,18,60.0,O=C(NCc1ccco1)C1CCCN1c1c2cccc(F)c2ncc1,6
+pos,test,5364,POS-C035893,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,[M+H]+,525996,525998,347.17138,59,20.0,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,4
+pos,test,5365,POS-C035895,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1,[M+H]+,489575,489577,447.16385,34,20.0,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,4
+pos,test,5366,POS-C035896,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,[M+H]+,460667,460669,336.01887,5,15.0,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,4
+pos,test,5367,POS-C035901,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,[M+H]+,548537,548539,410.16115,23,60.0,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,7
+pos,test,5368,POS-C035903,O=C(NCc1ccco1)c1cccc2c(Br)cccc12,[M+H]+,116835,116837,330.01242,8,30.0,O=C(NCc1ccco1)c1cccc2c(Br)cccc12,4
+pos,test,5369,POS-C035908,O=C(NCc1cccs1)N(Cc1ccco1)C1CCOCC1,[M+H]+,142678,142680,321.12674,22,20.0,O=C(NCc1cccs1)N(Cc1ccco1)C1CCOCC1,7
+pos,test,5370,POS-C035915,O=C(NCc1cccs1)NCC1Cc2ccccc2CO1,[M+H]+,134827,134829,303.11617,73,30.0,O=C(NCc1cccs1)NCC1Cc2ccccc2CO1,4
+pos,test,5371,POS-C035919,O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,[M+H]+,155952,155954,409.03321,8,15.0,O=C(NCc1cccs1)c1nn2c(C(F)(F)Cl)cc(-c3ccco3)nc2c1,4
+pos,test,5372,POS-C035922,O=C(NCc1ccn(C2CCCC2)n1)c1cncnc1,[M+H]+,69642,69644,272.15059,36,20.0,O=C(NCc1nn(C2CCCC2)cc1)c1cncnc1,4
+pos,test,5373,POS-C035924,O=C(NCc1ccnc(-c2ccco2)c1)NCc1cccs1,[M+H]+,124149,124151,314.09577,31,20.0,O=C(NCc1ccnc(-c2ccco2)c1)NCc1cccs1,7
+pos,test,5374,POS-C035926,O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1,[M+H]+,82283,82285,319.03025,19,45.0,O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1,6
+pos,test,5375,POS-C035932,O=C(NCc1ccnc(-n2ccnc2)c1)c1cncc2ccccc12,[M+H]+,240509,240511,330.13494,63,60.0,O=C(NCc1cc(-n2ccnc2)ncc1)c1cncc2ccccc12,5
+pos,test,5376,POS-C035936,O=C(NCc1ccnc(N2CCOCC2)c1)C1CC1,[M+H]+,73427,73429,262.155,95,60.0,O=C(NCc1cc(N2CCOCC2)ncc1)C1CC1,7
+pos,test,5377,POS-C035945,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,[M+H]+,477941,477943,322.08963,44,20.0,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,7
+pos,test,5378,POS-C035952,O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1ccc2c(c1)CCCC2,[M+H]+,221593,221595,344.16048,14,15.0,O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cc2c(cc1)CCCC2,4
+pos,test,5379,POS-C035957,O=C(NCc1cnc2n1CCCC2)C1CCCN1C(=O)c1ccc(Br)cc1,[M+H]+,288652,288654,431.10771,43,20.0,O=C(NCc1cnc2CCCCn12)C1CCCN1C(=O)c1ccc(Br)cc1,4
+pos,test,5380,POS-C035958,O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1,[M+H]+,58194,58196,269.1033,28,60.0,O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1,4
+pos,test,5381,POS-C035968,O=C(NCc1cnn2ccccc12)C1(c2cccs2)CCCC1,[M+H]+,214310,214312,326.13216,14,20.0,O=C(NCc1cnn2ccccc12)C1(c2cccs2)CCCC1,7
+pos,test,5382,POS-C035989,O=C(NCc1nc2ncccc2[nH]1)c1csc(C2CCCO2)n1,[M+H]+,91257,91259,330.10192,28,60.0,O=C(NCc1nc2c(cccn2)[nH]1)c1csc(C2CCCO2)n1,4
+pos,test,5383,POS-C036014,O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1,[M+H]+,41641,41643,330.11723,25,20.0,O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1,7
+pos,test,5384,POS-C036024,O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F,[M+H]+,95537,95539,322.14739,28,20.0,O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F,4
+pos,test,5385,POS-C036029,O=C(NCc1noc2c1CCCC2)NC1CCCN(Cc2ccc(F)cc2F)C1=O,[M+H]+,317041,317043,419.18892,122,20.0,O=C(NCc1noc2c1CCCC2)NC1CCCN(Cc2c(F)cc(F)cc2)C1=O,7
+pos,test,5386,POS-C036047,O=C(NNC1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1,[M+H]+,116952,116954,363.06547,103,20.0,O=C(NNC1CC(=O)N(c2cc(Cl)c(F)cc2)C1=O)c1ccncc1,4
+pos,test,5387,POS-C036048,O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F,[M+H]+,157922,157924,373.07651,66,20.0,O=C(NNS(=O)(=O)c1ccccc1)c1c(F)ccc(-c2cnncc2)c1,4
+pos,test,5388,POS-C036074,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21,[M+H]+,510088,510090,273.1346,53,60.0,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,4
+pos,test,5389,POS-C036075,O=C(NOCc1cccnc1)C1CCS(=O)(=O)c2ccccc21,[M+H]+,127660,127662,333.09035,25,20.0,O=C(NOCc1cnccc1)C1CCS(=O)(=O)c2ccccc21,4
+pos,test,5390,POS-C036080,O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F,[M+H]+,78576,78578,324.14395,26,20.0,O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F,4
+pos,test,5391,POS-C036088,O=C(NS(=O)(=O)c1cccc2ncccc12)C1CC1,[M+H]+,38610,38612,277.06414,108,20.0,O=C(NS(=O)(=O)c1c2cccnc2ccc1)C1CC1,4
+pos,test,5392,POS-C036091,O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1,[M+H]+,86459,86461,256.09682,13,20.0,O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1,4
+pos,test,5393,POS-C036105,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12,[M+H]+,362016,362018,398.14992,150,20.0,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12,7
+pos,test,5394,POS-C036106,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1,[M+H]+,204109,204111,309.12337,25,60.0,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1,4
+pos,test,5395,POS-C036111,O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)c1ccccn1)c1ccccc1)c1ccccn1,[M+H]+,383689,383691,423.18155,20,20.0,O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)c1ccccn1)c1ccccc1)c1ccccn1,7
+pos,test,5396,POS-C036122,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc2c(c1)CCCO2,[M+H]+,225753,225755,343.17647,46,20.0,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2c(nc1)OCCC2,4
+pos,test,5397,POS-C036123,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cc2c(cn1)CCCC2,[M+H]+,265059,265061,341.1972,37,60.0,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ncc2CCCCc2c1,7
+pos,test,5398,POS-C036124,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ccc2ccccc2c1,[M+H]+,284820,284822,336.17065,21,30.0,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cc2ccccc2cc1,7
+pos,test,5399,POS-C036126,O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,[M+H]+,385720,385722,567.21376,5,30.0,O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1,7
+pos,test,5400,POS-C036141,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1,[M+H]+,307378,307380,410.1169,50,60.0,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1,7
+pos,test,5401,POS-C036152,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,[M+H]+,153634,153636,356.16385,56,20.0,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,4
+pos,test,5402,POS-C036156,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,[M+H]+,504885,504887,341.9734,8,20.0,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,7
+pos,test,5403,POS-C036159,O=C(Nc1c(Cl)ccc2nsnc12)c1ccc2c(c1)OCCO2,[M+H]+,81029,81031,348.02042,78,20.0,O=C(Nc1c(Cl)ccc2nsnc12)c1ccc2c(c1)OCCO2,7
+pos,test,5404,POS-C036162,O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,[M+H]+,244728,244730,434.13022,78,20.0,O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,6
+pos,test,5405,POS-C036167,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1,[M+H]+,462453,462455,336.11095,77,20.0,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,4
+pos,test,5406,POS-C036178,O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)C1CCCCC1,[M+H]+,345684,345686,370.2489,131,20.0,O=C(Nc1c(N2CCCC2)ccc(C(=O)N2CCCC2)c1)C1CCCCC1,7
+pos,test,5407,POS-C036188,O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(O)ccc1Cl,[M+H]+,92042,92044,306.10038,39,60.0,O=C(Nc1n[nH]c(C2CCCC2)c1)c1c(Cl)ccc(O)c1,4
+pos,test,5408,POS-C036192,O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1,[M+H]+,156022,156024,323.06941,146,20.0,O=C(Nc1cc(Cl)cc2c1[nH]c1c2ccnc1)c1cnccc1,7
+pos,test,5409,POS-C036204,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1,[M+H]+,123248,123250,337.12707,150,20.0,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2c(F)cccn2)CC1,4
+pos,test,5410,POS-C036214,O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br,[M+H]+,242378,242380,385.05462,8,15.0,O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br,4
+pos,test,5411,POS-C036218,O=C(Nc1cc2n(n1)CCCC2)N1CCC(OC2CCOC2)CC1,[M+H]+,195913,195915,335.20777,111,20.0,O=C(Nc1nn2CCCCc2c1)N1CCC(OC2CCOC2)CC1,7
+pos,test,5412,POS-C036231,O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1,[M+H]+,200371,200373,339.07979,31,60.0,O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1,7
+pos,test,5413,POS-C036235,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,[M+H]+,80806,80808,328.03213,29,45.0,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,4
+pos,test,5414,POS-C036240,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,[M+H]+,198058,198060,419.07373,13,20.0,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1c(F)cncc1,3
+pos,test,5415,POS-C036251,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,[M+H]+,208926,208928,344.11603,22,45.0,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,7
+pos,test,5416,POS-C036256,O=C(Nc1ccc(C(=O)O)cc1)NC1CC1,[M+H]+,13331,13333,221.09207,56,20.0,O=C(Nc1ccc(C(=O)O)cc1)NC1CC1,7
+pos,test,5417,POS-C036267,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,[M+H]+,478982,478984,327.15033,15,20.0,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,7
+pos,test,5418,POS-C036271,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1,[M+H]+,332314,332316,397.13135,64,20.0,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2)o1,4
+pos,test,5419,POS-C036275,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O,[M+H]+,241560,241562,305.12845,102,20.0,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O,7
+pos,test,5420,POS-C036286,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,[M+H]+,166002,166004,463.04044,59,20.0,O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1,4
+pos,test,5421,POS-C036289,O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1,[M+H]+,348336,348338,445.1125,10,20.0,O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1,4
+pos,test,5422,POS-C036292,O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1,[M+H]+,478709,478711,355.13201,15,20.0,O=C(Nc1ccc(Cl)cc1)N1CCN(c2c3cc[nH]c3ccc2)CC1,4
+pos,test,5423,POS-C036299,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,[M+H]+,527498,527500,403.06261,49,60.0,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,4
+pos,test,5424,POS-C036301,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,[M+H]+,157558,157560,378.02926,6,15.0,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,7
+pos,test,5425,POS-C036306,O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCO2,[M+H]+,36395,36397,312.03011,16,60.0,O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCO2,4
+pos,test,5426,POS-C036311,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,[M+H]+,203147,203149,326.10547,53,20.0,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,4
+pos,test,5427,POS-C036313,O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1,[M+H]+,307455,307457,358.16624,112,20.0,O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1,4
+pos,test,5428,POS-C036318,O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2,[M+H]+,174397,174399,325.15222,27,20.0,O=C(Nc1c(F)c(F)c(F)cc1)NC12CC3CC(CC(C3)C1)C2,4
+pos,test,5429,POS-C036325,O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1,[M+H]+,276100,276102,419.10809,13,60.0,O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1,4
+pos,test,5430,POS-C036326,O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,[M+H]+,347560,347562,534.08809,17,20.0,O=C(Nc1c(F)cc(F)cc1)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,7
+pos,test,5431,POS-C036331,O=C(Nc1ccc(I)cn1)c1cccnc1,[M+H]+,20146,20148,325.97849,29,45.0,O=C(Nc1ccc(I)cn1)c1cccnc1,7
+pos,test,5432,POS-C036340,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,[M+H]+,303399,303401,395.13141,6,45.0,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,3
+pos,test,5433,POS-C036355,O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,[M+H]+,279496,279498,420.13655,14,30.0,O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,7
+pos,test,5434,POS-C036357,O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1,[M+H]+,198985,198987,375.10634,88,20.0,O=C(Nc1c(F)cc(OC(F)F)cc1)c1cc(Nc2ncccn2)ccc1,7
+pos,test,5435,POS-C036361,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,[M+H]+,132661,132663,304.10019,23,30.0,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,7
+pos,test,5436,POS-C036364,O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCN2CCOCC2C1,[M+H]+,255458,255460,373.16704,60,20.0,O=C(Nc1cnc(Oc2ccc(F)cc2)cc1)N1CCN2CCOCC2C1,7
+pos,test,5437,POS-C036377,O=C(Nc1ccc(SCc2ccccc2F)nn1)c1ccco1,[M+H]+,117381,117383,330.0707,48,20.0,O=C(Nc1ccc(SCc2ccccc2F)nn1)c1ccco1,7
+pos,test,5438,POS-C036382,O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,[M+H]+,412443,412445,588.283,91,20.0,O=C(Nc1cc2c(cc1)[nH]nc2-c1ccncc1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,4
+pos,test,5439,POS-C036384,O=C(Nc1ccc2[nH]ncc2c1)C1CCn2c(cnc2C2CCCCC2)C1,[M+H]+,320456,320458,364.21319,41,20.0,O=C(Nc1cc2c(cc1)[nH]nc2)C1CCn2c(cnc2C2CCCCC2)C1,4
+pos,test,5440,POS-C036398,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1,[M+H]+,210403,210405,311.13902,32,45.0,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1,7
+pos,test,5441,POS-C036400,O=C(Nc1ccc2c(c1)COC2)c1coc(C2CCOCC2)n1,[M+H]+,171608,171610,315.13393,62,20.0,O=C(Nc1cc2c(cc1)COC2)c1coc(C2CCOCC2)n1,4
+pos,test,5442,POS-C036410,O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12,[M+H]+,241728,241730,321.12337,14,30.0,O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12,7
+pos,test,5443,POS-C036414,O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2c(F)cccc2Cl)c1=O,[M+H]+,303270,303272,415.08554,11,30.0,O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2c(F)cccc2Cl)c1=O,4
+pos,test,5444,POS-C036417,O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1,[M+H]+,128532,128534,329.12443,22,20.0,O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1,7
+pos,test,5445,POS-C036420,O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1,[M+H]+,210974,210976,327.13393,20,20.0,O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1,4
+pos,test,5446,POS-C036430,O=C(Nc1ccc2n[nH]nc2c1)C1CC(=O)N(C2CCCC2)C1,[M+H]+,139963,139965,314.16115,20,60.0,O=C(Nc1cc2n[nH]nc2cc1)C1CC(=O)N(C2CCCC2)C1,4
+pos,test,5447,POS-C036432,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,[M+H]+,537108,537110,315.1128,10,20.0,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,5
+pos,test,5448,POS-C036437,O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1,[M+H]+,159994,159996,307.11895,75,20.0,O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1,7
+pos,test,5449,POS-C036447,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,[M+H]+,528826,528828,320.15059,29,20.0,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,7
+pos,test,5450,POS-C036457,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1,[M+H]+,127109,127111,285.12337,10,20.0,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1,7
+pos,test,5451,POS-C036459,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,[M+H]+,473881,473883,310.155,19,20.0,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,7
+pos,test,5452,POS-C036460,O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1ccc2nc[nH]c2c1,[M+H]+,379631,379633,448.23432,48,20.0,O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1cc2c(cc1)nc[nH]2,4
+pos,test,5453,POS-C036471,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21,[M+H]+,509896,509898,250.09932,18,30.0,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,4
+pos,test,5454,POS-C036480,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,[M+H]+,516202,516204,336.06649,19,20.0,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,7
+pos,test,5455,POS-C036484,O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1,[M+H]+,269438,269440,355.22409,24,30.0,O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1,7
+pos,test,5456,POS-C036490,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,[M+H]+,201651,201653,349.11584,123,20.0,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,7
+pos,test,5457,POS-C036498,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,[M+H]+,240908,240910,338.10547,80,20.0,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,15
+pos,test,5458,POS-C036518,O=C(Nc1cccc2ncccc12)c1ccc(Br)o1,[M+H]+,80363,80365,316.99202,51,60.0,O=C(Nc1cccc2ncccc12)c1ccc(Br)o1,7
+pos,test,5459,POS-C036524,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,[M+H]+,127620,127622,301.11828,33,20.0,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,4
+pos,test,5460,POS-C036526,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1,[M+H]+,209243,209245,381.1079,142,20.0,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1,4
+pos,test,5461,POS-C036529,O=C(Nc1ccccc1)N1CCCN(C2CCSCC2)CC1,[M+H]+,194844,194846,320.17911,52,20.0,O=C(Nc1ccccc1)N1CCCN(C2CCSCC2)CC1,4
+pos,test,5462,POS-C036551,O=C(Nc1ccccc1)c1ccccc1O,[M+H]+,37411,37413,214.08625,3,30.0,O=C(Nc1ccccc1)c1ccccc1O,4
+pos,test,5463,POS-C036557,O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1ccco1,[M+H]+,119379,119381,312.08012,13,45.0,O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1ccco1,7
+pos,test,5464,POS-C036583,O=C(Nc1ccccc1COC(=O)c1ccco1)c1ccco1,[M+H]+,158363,158365,312.08665,19,30.0,O=C(Nc1ccccc1COC(=O)c1ccco1)c1ccco1,4
+pos,test,5465,POS-C036603,O=C(Nc1ccccc1N1CCCCC1)c1cc2ccccc2o1,[M+H]+,282419,282421,321.15975,10,20.0,O=C(Nc1ccccc1N1CCCCC1)c1cc2ccccc2o1,4
+pos,test,5466,POS-C036612,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,[M+H]+,477197,477199,319.20162,52,60.0,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,4
+pos,test,5467,POS-C036618,O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCOC(Cc2ccccc2)C1,[M+H]+,251738,251740,396.15295,24,20.0,O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCOC(Cc2ccccc2)C1,4
+pos,test,5468,POS-C036624,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,[M+H]+,455777,455779,307.08012,11,20.0,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,7
+pos,test,5469,POS-C036631,O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,[M+H]+,155835,155837,388.00914,11,20.0,O=C(Nc1cnccc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,14
+pos,test,5470,POS-C036643,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,[M+H]+,128755,128757,313.11176,11,60.0,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,12
+pos,test,5471,POS-C036647,O=C(Nc1cccs1)N1CCn2cccc2C1c1ccncc1,[M+H]+,165459,165461,325.11176,34,20.0,O=C(Nc1cccs1)N1CCn2cccc2C1c1ccncc1,4
+pos,test,5472,POS-C036648,O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CCCN1C(=O)c1ccncc1,[M+H]+,243039,243041,397.11743,31,20.0,O=C(Nc1nn(-c2ncccc2Cl)cc1)C1CCCN1C(=O)c1ccncc1,4
+pos,test,5473,POS-C036652,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccccc1CCC(F)(F)F,[M+H]+,255139,255141,411.16385,15,45.0,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)c1ccccc1CCC(F)(F)F,7
+pos,test,5474,POS-C036655,O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cccc(F)c1,[M+H]+,157232,157234,330.08039,42,20.0,O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cccc(F)c1,7
+pos,test,5475,POS-C036661,O=C(Nc1ccnc(N2CCCCC2)c1)N1CCCC1,[M+H]+,110924,110926,275.18664,74,20.0,O=C(Nc1cc(N2CCCCC2)ncc1)N1CCCC1,7
+pos,test,5476,POS-C036672,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,[M+H]+,175235,175237,282.16009,64,60.0,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,7
+pos,test,5477,POS-C036673,O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O,[M+H]+,595,597,207.07642,25,30.0,O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O,7
+pos,test,5478,POS-C036678,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F,[M+H]+,460629,460631,351.08635,9,20.0,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,7
+pos,test,5479,POS-C036680,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,[M+H]+,90173,90175,319.12009,15,20.0,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,4
+pos,test,5480,POS-C036684,O=C(Nc1cn[nH]c1-c1ccccn1)c1ccn(-c2ccc(Br)cc2)n1,[M+H]+,198637,198639,409.0407,150,20.0,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1nn(-c2ccc(Br)cc2)cc1,7
+pos,test,5481,POS-C036696,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,[M+H]+,200185,200187,336.12551,49,20.0,O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1,7
+pos,test,5482,POS-C036698,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,[M+H]+,512791,512793,305.12084,142,20.0,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,5
+pos,test,5483,POS-C036704,O=C(Nc1cnc2c(c1)CCCC2)N1CCC(F)(F)C(CO)C1,[M+H]+,144923,144925,326.16746,31,20.0,O=C(Nc1cc2c(CCCC2)nc1)N1CCC(F)(F)C(CO)C1,7
+pos,test,5484,POS-C036706,O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1,[M+H]+,252540,252542,325.15467,6,20.0,O=C(Nc1cc2c(CCOC2)nc1)c1cccc(C2CCOC2)c1,7
+pos,test,5485,POS-C036722,O=C(Nc1cnn(CC2CC2)c1)N1CC(O)C2(CC2)C1,[M+H]+,75711,75713,277.1659,64,20.0,O=C(Nc1cn(CC2CC2)nc1)N1CC(O)C2(CC2)C1,4
+pos,test,5486,POS-C036728,O=C(Nc1cnn(CC2CCCO2)c1)c1cn(-c2ccccc2)nn1,[M+H]+,173327,173329,339.1564,89,60.0,O=C(Nc1cn(CC2CCCO2)nc1)c1cn(-c2ccccc2)nn1,7
+pos,test,5487,POS-C036732,O=C(Nc1cnn(CCN2CCOCC2)c1)c1cc(C2CC2)on1,[M+H]+,146772,146774,332.17172,21,20.0,O=C(Nc1cn(CCN2CCOCC2)nc1)c1noc(C2CC2)c1,7
+pos,test,5488,POS-C036734,O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C1CCCO1,[M+H]+,89110,89112,340.06141,50,20.0,O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C1CCCO1,7
+pos,test,5489,POS-C036739,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1,[M+H]+,312465,312467,429.18451,5,20.0,O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1,28
+pos,test,5490,POS-C036753,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1,[M+H]+,88009,88011,303.07979,56,20.0,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1,7
+pos,test,5491,POS-C036762,O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1,[M+H]+,104378,104380,350.11038,59,20.0,O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1,4
+pos,test,5492,POS-C036771,O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1,[M+H]+,63814,63816,291.12518,80,20.0,O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1,7
+pos,test,5493,POS-C036789,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1,[M+H]+,477525,477527,362.04163,40,30.0,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,3
+pos,test,5494,POS-C036798,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,[M+H]+,460559,460561,323.04604,23,20.0,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,4
+pos,test,5495,POS-C036800,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,[M+H]+,156340,156342,429.01497,8,30.0,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,4
+pos,test,5496,POS-C036803,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1,[M+H]+,513322,513324,322.102,9,20.0,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,7
+pos,test,5497,POS-C036807,O=C(Nc1ncc(Oc2ccccc2)cn1)C1CCCCO1,[M+H]+,130949,130951,300.13427,17,30.0,O=C(Nc1ncc(Oc2ccccc2)cn1)C1CCCCO1,7
+pos,test,5498,POS-C036812,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,[M+H]+,449045,449047,342.97465,36,20.0,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,4
+pos,test,5499,POS-C036822,O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl,[M+H]+,34266,34268,328.93714,31,20.0,O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl,7
+pos,test,5500,POS-C036825,O=C(Nc1nn(-c2ccc(F)cc2)c2c1CCC2)C1CCOCC1,[M+H]+,216701,216703,330.16123,66,60.0,O=C(Nc1nn(-c2ccc(F)cc2)c2c1CCC2)C1CCOCC1,7
+pos,test,5501,POS-C036831,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,[M+H]+,3151,3153,311.07841,26,20.0,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,4
+pos,test,5502,POS-C036832,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,[M+H]+,92230,92232,322.07754,8,60.0,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,4
+pos,test,5503,POS-C036863,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,[M+H]+,666,668,271.03832,20,30.0,O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1,14
+pos,test,5504,POS-C036873,O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12,[M+H]+,162146,162148,294.1237,150,20.0,O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12,5
+pos,test,5505,POS-C036874,O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O,[M+H]+,56785,56787,286.08223,16,20.0,O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O,7
+pos,test,5506,POS-C036876,O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12,[M+H]+,164481,164483,281.12845,51,15.0,O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12,4
+pos,test,5507,POS-C036885,O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1,[M+H]+,95842,95844,305.14083,26,30.0,O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1,7
+pos,test,5508,POS-C036890,O=C(O)C1(C(=O)N2CCOC(c3cccc(OC(F)F)c3)C2)CC1,[M+H]+,130196,130198,342.11476,81,20.0,O=C(O)C1(C(=O)N2CCOC(c3cc(OC(F)F)ccc3)C2)CC1,4
+pos,test,5509,POS-C036906,O=C(O)C1(c2nccc3ccccc23)CC1,[M+H]+,37358,37360,214.08625,150,20.0,O=C(O)C1(c2nccc3ccccc23)CC1,7
+pos,test,5510,POS-C036910,O=C(O)C12CCCN1CCC2,[M+H]+,435965,435967,156.1019,21,45.0,O=C(O)C12CCCN1CCC2,7
+pos,test,5511,POS-C036925,O=C(O)C1C=CC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1,[M+H]+,65013,65015,326.06928,63,20.0,O=C(O)C1C=CC(NS(=O)(=O)c2cc3c(cc2)OCCO3)C1,4
+pos,test,5512,POS-C036926,O=C(O)C1CC(=O)N(C2CCCC2)C1,[M+H]+,447159,447161,198.11247,26,20.0,O=C(O)C1CC(=O)N(C2CCCC2)C1,8
+pos,test,5513,POS-C036940,O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1,[M+H]+,20660,20662,242.06233,13,20.0,O=C(O)C1CC(=O)N(c2c(F)cc(F)cc2)C1,7
+pos,test,5514,POS-C036955,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1,[M+H]+,453532,453534,257.09207,88,45.0,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,7
+pos,test,5515,POS-C036959,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,[M+H]+,451916,451918,281.09544,18,20.0,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,7
+pos,test,5516,POS-C036967,O=C(O)C1CCC(=O)N(c2cccc(F)c2)C1,[M+H]+,23863,23865,238.0874,43,20.0,O=C(O)C1CCC(=O)N(c2cc(F)ccc2)C1,7
+pos,test,5517,POS-C036983,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,[M+H]+,52558,52560,256.15433,25,15.0,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,4
+pos,test,5518,POS-C036991,O=C(O)C1CCCCC1c1nc2ccccc2[nH]1,[M+H]+,66365,66367,245.12845,39,60.0,O=C(O)C1CCCCC1c1nc2ccccc2[nH]1,7
+pos,test,5519,POS-C036993,O=C(O)C1CCCCCN1,[M+H]+,501278,501280,144.1019,16,20.0,O=C(O)C1CCCCCN1,7
+pos,test,5520,POS-C037019,O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,[M+H]+,163724,163726,334.08406,23,30.0,O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,4
+pos,test,5521,POS-C037020,O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,[M+H]+,41365,41367,268.0735,150,20.0,O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,7
+pos,test,5522,POS-C037041,O=C(O)C1CCCN(c2ncccc2Cl)C1,[M+H]+,14062,14064,241.07383,20,30.0,O=C(O)C1CCCN(c2c(Cl)cccn2)C1,7
+pos,test,5523,POS-C037050,O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1,[M+H]+,124310,124312,298.11862,106,20.0,O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1,4
+pos,test,5524,POS-C037060,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,[M+H]+,12898,12900,274.05438,37,20.0,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,4
+pos,test,5525,POS-C037062,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F,[M+H]+,12902,12904,274.05438,87,30.0,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F,4
+pos,test,5526,POS-C037079,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,[M+H]+,448450,448452,227.13902,22,20.0,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,7
+pos,test,5527,POS-C037087,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,[M+H]+,264491,264493,361.1758,29,20.0,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,7
+pos,test,5528,POS-C037088,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,[M+H]+,523437,523439,316.11795,31,60.0,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,4
+pos,test,5529,POS-C037102,O=C(O)C1CCN(c2ccccc2Cl)C1,[M+H]+,12636,12638,226.06293,119,45.0,O=C(O)C1CCN(c2ccccc2Cl)C1,7
+pos,test,5530,POS-C037111,O=C(O)C1CCN1S(=O)(=O)c1ccccc1,[M+H]+,2255,2257,242.04815,13,60.0,O=C(O)C1CCN1S(=O)(=O)c1ccccc1,4
+pos,test,5531,POS-C037112,O=C(O)C1CCNC1c1ccccc1,[M+H]+,14711,14713,192.1019,70,20.0,O=C(O)C1CCNC1c1ccccc1,7
+pos,test,5532,POS-C037114,O=C(O)C1CCNc2ccccc21,[M+H]+,1713,1715,178.08625,49,30.0,O=C(O)C1CCNc2ccccc21,7
+pos,test,5533,POS-C037128,O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1,[M+H]+,45709,45711,265.11828,13,60.0,O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1,7
+pos,test,5534,POS-C037130,O=C(O)C1CN(CC(F)F)C1,[M+H]+,430954,430956,166.06741,34,30.0,O=C(O)C1CN(CC(F)F)C1,7
+pos,test,5535,POS-C037132,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F,[M+H]+,451260,451262,346.06676,85,20.0,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,4
+pos,test,5536,POS-C037136,O=C(O)C1CNc2ccc(F)cc2C1,[M+H]+,220,222,196.07683,150,20.0,O=C(O)C1CNc2c(cc(F)cc2)C1,7
+pos,test,5537,POS-C037138,O=C(O)C1COCCN1C(=O)CCc1cccnc1,[M+H]+,45599,45601,265.11828,44,60.0,O=C(O)C1COCCN1C(=O)CCc1cnccc1,4
+pos,test,5538,POS-C037144,O=C(O)C1CSc2cnnn2C1,[M+H]+,500995,500997,186.03317,50,60.0,O=C(O)C1CSc2cnnn2C1,7
+pos,test,5539,POS-C037163,O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1,[M+H]+,121095,121097,315.07979,37,60.0,O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1,4
+pos,test,5540,POS-C037165,O=C(O)CC(NS(=O)(=O)c1cccnc1)c1cccc(Cl)c1,[M+H]+,58958,58960,341.03573,34,60.0,O=C(O)CC(NS(=O)(=O)c1cnccc1)c1cc(Cl)ccc1,7
+pos,test,5541,POS-C037168,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,[M+H]+,134134,134136,330.13115,31,20.0,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,4
+pos,test,5542,POS-C037170,O=C(O)CC1(Cn2cnnn2)CCCCC1,[M+H]+,5369,5371,225.1346,18,60.0,O=C(O)CC1(Cn2cnnn2)CCCCC1,4
+pos,test,5543,POS-C037173,O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1,[M+H]+,20606,20608,253.03745,23,30.0,O=C(O)CC1=NN(c2cc(Cl)ccc2)C(=O)C1,7
+pos,test,5544,POS-C037180,O=C(O)CC1C(=O)Nc2ccccc21,[M+H]+,9851,9853,192.06552,15,20.0,O=C(O)CC1C(=O)Nc2ccccc21,4
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+pos,test,5585,POS-C037426,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,[M+H]+,503397,503399,248.0529,9,20.0,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,4
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+pos,test,5587,POS-C037432,O=C(O)CNC1CCCC1,[M+H]+,501285,501287,144.1019,25,20.0,O=C(O)CNC1CCCC1,4
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+pos,test,5589,POS-C037468,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,[M+H]+,506633,506635,311.99142,63,20.0,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,4
+pos,test,5590,POS-C037475,O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,[M+H]+,348868,348870,486.10625,23,20.0,O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,4
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+pos,test,5615,POS-C037605,O=C(O)Cn1nnc2c1CCCC2,[M+H]+,435336,435338,182.0924,89,45.0,O=C(O)Cn1nnc2c1CCCC2,7
+pos,test,5616,POS-C037624,O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1c1ccc(Cl)cc1,[M+H]+,163699,163701,350.06122,57,20.0,O=C(O)[C@@H]1CN(C(=O)Cc2cscc2)C[C@H]1c1ccc(Cl)cc1,4
+pos,test,5617,POS-C037630,O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21,[M+H]+,366862,366864,392.18563,31,20.0,O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21,4
+pos,test,5618,POS-C037631,O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1,[M+H]+,41934,41936,268.09796,4,60.0,O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1,4
+pos,test,5619,POS-C037632,O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1,[M+H]+,30995,30997,272.0951,34,60.0,O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1,4
+pos,test,5620,POS-C037635,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1,[M+H]+,527235,527237,361.05051,33,60.0,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,4
+pos,test,5621,POS-C037642,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,[M+H]+,369042,369044,469.20816,30,15.0,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,4
+pos,test,5622,POS-C037644,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21,[M+H]+,210197,210199,311.13902,19,15.0,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21,4
+pos,test,5623,POS-C037646,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,[M+H]+,456451,456453,308.05065,12,20.0,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,7
+pos,test,5624,POS-C037660,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1,[M+H]+,526158,526160,334.17613,8,20.0,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,4
+pos,test,5625,POS-C037661,O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12,[M+H]+,127504,127506,301.11828,11,20.0,O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12,4
+pos,test,5626,POS-C037664,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,[M+H]+,209042,209044,316.10988,13,30.0,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,7
+pos,test,5627,POS-C037669,O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,391849,391851,639.11919,26,20.0,O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,7
+pos,test,5628,POS-C037673,O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,305955,305957,463.0871,111,20.0,O=C(O)[C@H]1O[C@@H](Oc2c(O)ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O,7
+pos,test,5629,POS-C037682,O=C(O)c1c(C(F)(F)F)nc2n1CCCC2,[M+H]+,446137,446139,235.06889,27,45.0,O=C(O)c1c(C(F)(F)F)nc2CCCCn21,7
+pos,test,5630,POS-C037685,O=C(O)c1c(C2CC2)nc2sccn12,[M+H]+,445610,445612,209.03792,75,60.0,O=C(O)c1c(C2CC2)nc2sccn12,7
+pos,test,5631,POS-C037689,O=C(O)c1c(F)cccc1-n1cccn1,[M+H]+,7001,7003,207.05643,19,20.0,O=C(O)c1c(-n2cccn2)cccc1F,7
+pos,test,5632,POS-C037692,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,[M+H]+,532680,532682,306.11247,92,60.0,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,4
+pos,test,5633,POS-C037700,O=C(O)c1c[nH]c2cccnc12,[M+H]+,437547,437549,163.0502,27,60.0,O=C(O)c1c[nH]c2cccnc12,5
+pos,test,5634,POS-C037721,O=C(O)c1cc(-c2ccco2)[nH]n1,[M+H]+,437682,437684,179.04512,55,20.0,O=C(O)c1n[nH]c(-c2ccco2)c1,4
+pos,test,5635,POS-C037723,O=C(O)c1cc(-c2ccncc2)nc2ccccc12,[M+H]+,81219,81221,251.0815,150,60.0,O=C(O)c1cc(-c2ccncc2)nc2ccccc12,4
+pos,test,5636,POS-C037726,O=C(O)c1cc(-n2ccnc2)ccn1,[M+H]+,559829,559831,190.0611,44,20.0,O=C(O)c1nccc(-n2ccnc2)c1,7
+pos,test,5637,POS-C037747,O=C(O)c1cc(C2CCCCC2)[nH]n1,[M+H]+,503025,503027,195.1128,40,60.0,O=C(O)c1n[nH]c(C2CCCCC2)c1,6
+pos,test,5638,POS-C037749,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1,[M+H]+,506079,506081,284.10634,50,20.0,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,4
+pos,test,5639,POS-C037750,O=C(O)c1cc(CN2CCCCC2)on1,[M+H]+,4469,4471,211.10772,53,20.0,O=C(O)c1noc(CN2CCCCC2)c1,7
+pos,test,5640,POS-C037752,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,[M+H]+,39347,39349,302.03452,10,15.0,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,4
+pos,test,5641,POS-C037757,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,[M+H]+,497697,497699,604.15238,52,60.0,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,5
+pos,test,5642,POS-C037764,O=C(O)c1cc(F)cc2nccnc12,[M+H]+,443952,443954,193.04078,8,45.0,O=C(O)c1cc(F)cc2nccnc12,3
+pos,test,5643,POS-C037770,O=C(O)c1cc(N2CCCC2)ncn1,[M+H]+,440150,440152,194.0924,47,20.0,O=C(O)c1cc(N2CCCC2)ncn1,7
+pos,test,5644,POS-C037778,O=C(O)c1cc(N2CCNCC2)ccn1,[M+H]+,3208,3210,208.10805,36,30.0,O=C(O)c1nccc(N2CCNCC2)c1,7
+pos,test,5645,POS-C037779,O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,[M+H]+,55668,55670,303.06116,64,60.0,O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1,12
+pos,test,5646,POS-C037799,O=C(O)c1cc2c(s1)CN(C1CCCC1)C2,[M+H]+,28247,28249,238.08963,75,20.0,O=C(O)c1cc2c(CN(C3CCCC3)C2)s1,12
+pos,test,5647,POS-C037803,O=C(O)c1cc2ccc(F)cc2nn1,[M+H]+,443955,443957,193.04078,48,60.0,O=C(O)c1nnc2cc(F)ccc2c1,7
+pos,test,5648,POS-C037807,O=C(O)c1cc2ccccc2nn1,[M+H]+,444264,444266,175.0502,26,20.0,O=C(O)c1cc2ccccc2nn1,7
+pos,test,5649,POS-C037818,O=C(O)c1cc2n(n1)CCCO2,[M+H]+,433887,433889,169.06077,48,20.0,O=C(O)c1nn2CCCOc2c1,5
+pos,test,5650,POS-C037821,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1,[M+H]+,504952,504954,254.07356,36,60.0,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,4
+pos,test,5651,POS-C037824,O=C(O)c1cc2nccc(C3CC3)n2n1,[M+H]+,9372,9374,204.07675,65,45.0,O=C(O)c1nn2c(C3CC3)ccnc2c1,7
+pos,test,5652,POS-C037830,O=C(O)c1ccc(-c2cccnc2)[nH]c1=O,[M+H]+,20234,20236,217.06077,12,20.0,O=C(O)c1ccc(-c2cnccc2)[nH]c1=O,7
+pos,test,5653,POS-C037831,O=C(O)c1ccc(-c2ccco2)[nH]c1=O,[M+H]+,7516,7518,206.04478,136,20.0,O=C(O)c1ccc(-c2ccco2)[nH]c1=O,5
+pos,test,5654,POS-C037833,O=C(O)c1ccc(-c2ccncc2)[nH]c1=O,[M+H]+,20218,20220,217.06077,28,20.0,O=C(O)c1ccc(-c2ccncc2)[nH]c1=O,4
+pos,test,5655,POS-C037836,O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,[M+H]+,327961,327963,400.12043,27,60.0,O=C(O)c1c(F)cc(-c2nn3c(Cc4cc5cccnc5cc4)cnc3nc2)cc1,12
+pos,test,5656,POS-C037847,O=C(O)c1ccc(-n2cccn2)c(F)c1,[M+H]+,6948,6950,207.05643,51,45.0,O=C(O)c1cc(F)c(-n2cccn2)cc1,7
+pos,test,5657,POS-C037848,O=C(O)c1ccc(-n2cccn2)cc1,[M+H]+,8137,8139,189.06585,16,20.0,O=C(O)c1ccc(-n2cccn2)cc1,7
+pos,test,5658,POS-C037858,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,[M+H]+,302978,302980,374.11353,58,20.0,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,20
+pos,test,5659,POS-C037859,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)c1,[M+H]+,34708,34710,234.0561,86,20.0,O=C(O)c1cn(-c2ccc(F)cc2)c(=O)cc1,6
+pos,test,5660,POS-C037861,O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1,[M+H]+,34739,34741,234.0561,80,20.0,O=C(O)c1cn(-c2cc(F)ccc2)c(=O)cc1,7
+pos,test,5661,POS-C037862,O=C(O)c1ccc(=O)n(-c2ccccc2F)c1,[M+H]+,34715,34717,234.0561,88,20.0,O=C(O)c1cn(-c2ccccc2F)c(=O)cc1,7
+pos,test,5662,POS-C037872,O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1,[M+H]+,28478,28480,270.07945,59,20.0,O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1,4
+pos,test,5663,POS-C037873,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1,[M+H]+,536996,536998,454.08207,82,20.0,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,6
+pos,test,5664,POS-C037877,O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1,[M+H]+,208159,208161,296.12812,80,20.0,O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1,7
+pos,test,5665,POS-C037881,O=C(O)c1ccc(CN2CCCC2)cc1,[M+H]+,28153,28155,206.11755,45,60.0,O=C(O)c1ccc(CN2CCCC2)cc1,7
+pos,test,5666,POS-C037882,O=C(O)c1ccc(CN2CCCC2)o1,[M+H]+,3860,3862,196.09682,25,20.0,O=C(O)c1ccc(CN2CCCC2)o1,7
+pos,test,5667,POS-C037883,O=C(O)c1ccc(CN2CCCC2)s1,[M+H]+,3790,3792,212.07398,10,30.0,O=C(O)c1ccc(CN2CCCC2)s1,7
+pos,test,5668,POS-C037886,O=C(O)c1ccc(CN2CCCCC2)o1,[M+H]+,16912,16914,210.11247,82,20.0,O=C(O)c1ccc(CN2CCCCC2)o1,7
+pos,test,5669,POS-C037887,O=C(O)c1ccc(CN2CCCCC2)s1,[M+H]+,16885,16887,226.08963,30,60.0,O=C(O)c1ccc(CN2CCCCC2)s1,7
+pos,test,5670,POS-C037904,O=C(O)c1ccc(Cn2cccn2)o1,[M+H]+,445746,445748,193.06077,16,15.0,O=C(O)c1ccc(Cn2cccn2)o1,7
+pos,test,5671,POS-C037907,O=C(O)c1ccc(F)c(N2CCCC2)c1,[M+H]+,12840,12842,210.09248,25,20.0,O=C(O)c1cc(N2CCCC2)c(F)cc1,7
+pos,test,5672,POS-C037924,O=C(O)c1ccc(N2CCNCC2)nc1,[M+H]+,3214,3216,208.10805,38,20.0,O=C(O)c1cnc(N2CCNCC2)cc1,7
+pos,test,5673,POS-C037927,O=C(O)c1ccc(NC(=O)C2CC2c2ccc3c(c2)OCCO3)cc1,[M+H]+,244488,244490,340.11795,34,20.0,O=C(O)c1ccc(NC(=O)C2CC2c2cc3c(cc2)OCCO3)cc1,4
+pos,test,5674,POS-C037930,O=C(O)c1ccc(NC(=O)N2CCCCC2)c(F)c1,[M+H]+,43290,43292,267.11395,32,20.0,O=C(O)c1cc(F)c(NC(=O)N2CCCCC2)cc1,7
+pos,test,5675,POS-C037931,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,[M+H]+,349291,349293,405.1445,58,20.0,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,9
+pos,test,5676,POS-C037957,O=C(O)c1ccc2[nH]c(=O)n(C3CC3)c2c1,[M+H]+,10837,10839,219.07642,21,20.0,O=C(O)c1cc2c(cc1)[nH]c(=O)n2C1CC1,7
+pos,test,5677,POS-C037961,O=C(O)c1ccc2c(=O)[nH]ccc2n1,[M+H]+,559499,559501,191.04512,18,30.0,O=C(O)c1ccc2c(=O)[nH]ccc2n1,7
+pos,test,5678,POS-C037968,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1,[M+H]+,22732,22734,294.0543,114,20.0,O=C(O)c1cc2c(cc1)N(S(=O)(=O)c1cnc[nH]1)CC2,4
+pos,test,5679,POS-C037975,O=C(O)c1ccc2c(n1)CCCC2,[M+H]+,1719,1721,178.08625,107,20.0,O=C(O)c1nc2c(cc1)CCCC2,8
+pos,test,5680,POS-C037976,O=C(O)c1ccc2c(n1)CCCN2,[M+H]+,559044,559046,179.0815,150,20.0,O=C(O)c1nc2c(cc1)NCCC2,7
+pos,test,5681,POS-C037988,O=C(O)c1ccc2cncn2c1,[M+H]+,437587,437589,163.0502,41,60.0,O=C(O)c1cn2cncc2cc1,7
+pos,test,5682,POS-C037994,O=C(O)c1ccc2nc(C3CC3)cn2c1,[M+H]+,503615,503617,203.0815,30,60.0,O=C(O)c1cn2cc(C3CC3)nc2cc1,6
+pos,test,5683,POS-C037997,O=C(O)c1ccc2nc[nH]c2c1,[M+H]+,437604,437606,163.0502,12,20.0,O=C(O)c1cc2c(cc1)nc[nH]2,6
+pos,test,5684,POS-C038005,O=C(O)c1ccc2nnc(C3CC3)n2c1,[M+H]+,9511,9513,204.07675,75,60.0,O=C(O)c1cn2c(C3CC3)nnc2cc1,7
+pos,test,5685,POS-C038013,O=C(O)c1cccc(-c2cnco2)c1,[M+H]+,7374,7376,190.04987,29,30.0,O=C(O)c1cccc(-c2cnco2)c1,11
+pos,test,5686,POS-C038015,O=C(O)c1cccc(-c2cscn2)c1,[M+H]+,7299,7301,206.02702,59,20.0,O=C(O)c1cccc(-c2cscn2)c1,7
+pos,test,5687,POS-C038017,O=C(O)c1cccc(-n2cc[nH]c2=O)c1,[M+H]+,8425,8427,205.06077,12,20.0,O=C(O)c1cc(-n2cc[nH]c2=O)ccc1,5
+pos,test,5688,POS-C038018,O=C(O)c1cccc(-n2cccn2)c1,[M+H]+,8091,8093,189.06585,89,60.0,O=C(O)c1cc(-n2cccn2)ccc1,7
+pos,test,5689,POS-C038023,O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)nc[nH]c43)C(O)C2O)c1,[M+H]+,247319,247321,415.12482,40,60.0,O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c3[nH]cnc4=O)C(O)C2O)c1,4
+pos,test,5690,POS-C038026,O=C(O)c1cccc(C(=O)NC2CC2)c1,[M+H]+,12146,12148,206.08117,35,60.0,O=C(O)c1cccc(C(=O)NC2CC2)c1,4
+pos,test,5691,POS-C038039,O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1,[M+H]+,45622,45624,265.11828,21,20.0,O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1,4
+pos,test,5692,POS-C038043,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,[M+H]+,90455,90457,270.1237,99,20.0,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,4
+pos,test,5693,POS-C038060,O=C(O)c1cccc(NC(=O)c2cccs2)c1,[M+H]+,35584,35586,248.03759,29,60.0,O=C(O)c1cc(NC(=O)c2cccs2)ccc1,7
+pos,test,5694,POS-C038061,O=C(O)c1cccc(NCc2cccc(NC(=O)C3CCCC3)c2)n1,[M+H]+,256330,256332,340.16557,27,30.0,O=C(O)c1nc(NCc2cc(NC(=O)C3CCCC3)ccc2)ccc1,7
+pos,test,5695,POS-C038066,O=C(O)c1cccc(Nc2ccncc2)c1,[M+H]+,505132,505134,215.0815,61,60.0,O=C(O)c1cc(Nc2ccncc2)ccc1,5
+pos,test,5696,POS-C038067,O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1,[M+H]+,283641,283643,377.17205,9,20.0,O=C(O)c1cc(Nc2nc(N3CCCC3)nc(Nc3ccccc3)n2)ccc1,6
+pos,test,5697,POS-C038069,O=C(O)c1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1,[M+H]+,200818,200820,351.10878,8,20.0,O=C(O)c1cc(Nc2nccc(Nc3ccccc3C(=O)O)n2)ccc1,7
+pos,test,5698,POS-C038075,O=C(O)c1cccc2[nH]c(=O)[nH]c12,[M+H]+,437671,437673,179.04512,18,20.0,O=C(O)c1c2[nH]c(=O)[nH]c2ccc1,9
+pos,test,5699,POS-C038086,O=C(O)c1cccc2cn[nH]c12,[M+H]+,437513,437515,163.0502,22,60.0,O=C(O)c1c2[nH]ncc2ccc1,4
+pos,test,5700,POS-C038087,O=C(O)c1cccc2cnccc12,[M+H]+,7179,7181,174.05495,23,20.0,O=C(O)c1c2ccncc2ccc1,5
+pos,test,5701,POS-C038094,O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2,[M+H]+,280998,281000,338.13868,113,20.0,O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2,7
+pos,test,5702,POS-C038100,O=C(O)c1ccccc1-n1cncn1,[M+H]+,559868,559870,190.0611,60,20.0,O=C(O)c1ccccc1-n1cncn1,7
+pos,test,5703,POS-C038103,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,[M+H]+,274985,274987,318.11247,3,20.0,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,4
+pos,test,5704,POS-C038109,O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1,[M+H]+,274224,274226,319.09648,150,20.0,O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1,14
+pos,test,5705,POS-C038110,O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2,[M+H]+,274171,274173,303.10157,11,20.0,O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2,4
+pos,test,5706,POS-C038112,O=C(O)c1ccccc1Cn1cncn1,[M+H]+,9404,9406,204.07675,23,20.0,O=C(O)c1ccccc1Cn1cncn1,7
+pos,test,5707,POS-C038124,O=C(O)c1ccccc1Oc1ccccn1,[M+H]+,35499,35501,216.06552,22,30.0,O=C(O)c1ccccc1Oc1ccccn1,7
+pos,test,5708,POS-C038144,O=C(O)c1ccn(-c2ccc(Cl)cc2)n1,[M+H]+,6741,6743,223.02688,15,60.0,O=C(O)c1nn(-c2ccc(Cl)cc2)cc1,4
+pos,test,5709,POS-C038157,O=C(O)c1ccn2c1CCCC2,[M+H]+,440390,440392,166.08625,150,20.0,O=C(O)c1c2CCCCn2cc1,4
+pos,test,5710,POS-C038164,O=C(O)c1ccnc(C2CCCC2)n1,[M+H]+,2621,2623,193.09715,65,20.0,O=C(O)c1nc(C2CCCC2)ncc1,7
+pos,test,5711,POS-C038174,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1,[M+H]+,506459,506461,252.04668,8,20.0,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,6
+pos,test,5712,POS-C038179,O=C(O)c1ccnc2ccncc12,[M+H]+,444296,444298,175.0502,42,60.0,O=C(O)c1c2cnccc2ncc1,5
+pos,test,5713,POS-C038188,O=C(O)c1ccnn1C1CCCC1,[M+H]+,441170,441172,181.09715,36,20.0,O=C(O)c1ccnn1C1CCCC1,7
+pos,test,5714,POS-C038192,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O,[M+H]+,155434,155436,336.02335,4,20.0,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O,9
+pos,test,5715,POS-C038197,O=C(O)c1cn(-c2ccccc2)cn1,[M+H]+,8239,8241,189.06585,121,20.0,O=C(O)c1cn(-c2ccccc2)cn1,6
+pos,test,5716,POS-C038199,O=C(O)c1cn(-c2ccccc2C(F)(F)F)nn1,[M+H]+,6496,6498,258.04849,29,15.0,O=C(O)c1cn(-c2ccccc2C(F)(F)F)nn1,7
+pos,test,5717,POS-C038201,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,[M+H]+,508719,508721,282.03278,10,20.0,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,7
+pos,test,5718,POS-C038217,O=C(O)c1cn(Cc2ccccn2)cc1C(F)(F)F,[M+H]+,35057,35059,271.06889,128,20.0,O=C(O)c1cn(Cc2ccccn2)cc1C(F)(F)F,7
+pos,test,5719,POS-C038222,O=C(O)c1cn2ccccc2n1,[M+H]+,437492,437494,163.0502,63,20.0,O=C(O)c1cn2ccccc2n1,5
+pos,test,5720,POS-C038244,O=C(O)c1cnc(C2CCCO2)s1,[M+H]+,439210,439212,200.03759,76,60.0,O=C(O)c1cnc(C2CCCO2)s1,7
+pos,test,5721,POS-C038250,O=C(O)c1cnc(N2CC3CCC2C3)s1,[M+H]+,2666,2668,225.06922,26,45.0,O=C(O)c1cnc(N2CC3CCC2C3)s1,7
+pos,test,5722,POS-C038260,O=C(O)c1cnc2ccccn2c1=O,[M+H]+,559508,559510,191.04512,20,60.0,O=C(O)c1cnc2ccccn2c1=O,4
+pos,test,5723,POS-C038262,O=C(O)c1cnc2cccnn12,[M+H]+,432607,432609,164.04545,21,30.0,O=C(O)c1cnc2cccnn12,7
+pos,test,5724,POS-C038263,O=C(O)c1cnc2ccnn2c1C(F)F,[M+H]+,436821,436823,214.04226,11,20.0,O=C(O)c1c(C(F)F)n2nccc2nc1,7
+pos,test,5725,POS-C038265,O=C(O)c1cnc2cnccc2c1,[M+H]+,444307,444309,175.0502,28,60.0,O=C(O)c1cnc2cnccc2c1,4
+pos,test,5726,POS-C038268,O=C(O)c1cnc2n1CCOC2,[M+H]+,433898,433900,169.06077,75,20.0,O=C(O)c1cnc2COCCn12,7
+pos,test,5727,POS-C038271,O=C(O)c1cnc2nccn2c1,[M+H]+,432597,432599,164.04545,39,20.0,O=C(O)c1cn2ccnc2nc1,7
+pos,test,5728,POS-C038273,O=C(O)c1cnc2scc(-c3ccccc3)n2c1=O,[M+H]+,54368,54370,273.03284,150,20.0,O=C(O)c1cnc2scc(-c3ccccc3)n2c1=O,7
+pos,test,5729,POS-C038274,O=C(O)c1cnc2sccc2c1,[M+H]+,437034,437036,180.01137,28,60.0,O=C(O)c1cnc2sccc2c1,7
+pos,test,5730,POS-C038288,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F,[M+H]+,522535,522537,384.11657,11,60.0,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,4
+pos,test,5731,POS-C038292,O=C(O)c1cnn(-c2ccccc2Cl)c1,[M+H]+,6737,6739,223.02688,21,20.0,O=C(O)c1cn(-c2ccccc2Cl)nc1,7
+pos,test,5732,POS-C038300,O=C(O)c1cnn(C2CCCCC2)c1,[M+H]+,502987,502989,195.1128,26,60.0,O=C(O)c1cn(C2CCCCC2)nc1,7
+pos,test,5733,POS-C038306,O=C(O)c1cnn2c1CCCC2,[M+H]+,435070,435072,167.0815,66,60.0,O=C(O)c1c2CCCCn2nc1,7
+pos,test,5734,POS-C038315,O=C(O)c1cnnc(-c2ccccc2)c1,[M+H]+,448668,448670,201.06585,47,60.0,O=C(O)c1cc(-c2ccccc2)nnc1,7
+pos,test,5735,POS-C038319,O=C(O)c1coc(-c2c(F)cccc2F)n1,[M+H]+,6247,6249,226.03102,15,20.0,O=C(O)c1coc(-c2c(F)cccc2F)n1,7
+pos,test,5736,POS-C038321,O=C(O)c1coc(-c2ccccc2Cl)n1,[M+H]+,6388,6390,224.0109,41,60.0,O=C(O)c1coc(-c2ccccc2Cl)n1,7
+pos,test,5737,POS-C038327,O=C(O)c1coc(CN2CC=C(c3ccc(F)cc3)CC2)n1,[M+H]+,123516,123518,303.11395,150,20.0,O=C(O)c1coc(CN2CC=C(c3ccc(F)cc3)CC2)n1,4
+pos,test,5738,POS-C038335,O=C(O)c1csc(-c2ncccc2F)n1,[M+H]+,443962,443964,225.01285,42,60.0,O=C(O)c1csc(-c2c(F)cccn2)n1,4
+pos,test,5739,POS-C038353,O=C(O)c1csc2cncn12,[M+H]+,429511,429513,169.00662,82,20.0,O=C(O)c1csc2cncn12,7
+pos,test,5740,POS-C038357,O=C(O)c1n[nH]c2c1CCC2,[M+H]+,433842,433844,153.06585,88,20.0,O=C(O)c1n[nH]c2c1CCC2,6
+pos,test,5741,POS-C038358,O=C(O)c1n[nH]c2c1CCCC2,[M+H]+,434923,434925,167.0815,39,20.0,O=C(O)c1n[nH]c2c1CCCC2,6
+pos,test,5742,POS-C038359,O=C(O)c1n[nH]c2c1CCCCC2,[M+H]+,440999,441001,181.09715,79,60.0,O=C(O)c1n[nH]c2c1CCCCC2,7
+pos,test,5743,POS-C038368,O=C(O)c1nc2c(s1)CCC2,[M+H]+,433290,433292,170.02702,31,60.0,O=C(O)c1nc2c(CCC2)s1,4
+pos,test,5744,POS-C038369,O=C(O)c1nc2c(s1)CCCC2,[M+H]+,438905,438907,184.04268,62,20.0,O=C(O)c1nc2c(CCCC2)s1,4
+pos,test,5745,POS-C038377,O=C(O)c1ncc(Cc2ccccc2)o1,[M+H]+,21149,21151,204.06552,24,60.0,O=C(O)c1ncc(Cc2ccccc2)o1,7
+pos,test,5746,POS-C038380,O=C(O)c1nccc2ccccc12,[M+H]+,7196,7198,174.05495,128,20.0,O=C(O)c1nccc2ccccc12,7
+pos,test,5747,POS-C038389,O=C(O)c1ncn2c1CCCC2,[M+H]+,435016,435018,167.0815,99,60.0,O=C(O)c1c2CCCCn2cn1,5
+pos,test,5748,POS-C038397,O=C(O)c1ncsc1C1CC1,[M+H]+,433317,433319,170.02702,41,60.0,O=C(O)c1c(C2CC2)scn1,7
+pos,test,5749,POS-C038408,O=C(O)c1nn(Cn2cccn2)cc1Cl,[M+H]+,437856,437858,227.03303,10,15.0,O=C(O)c1nn(Cn2cccn2)cc1Cl,3
+pos,test,5750,POS-C038409,O=C(O)c1nnc2c(C(F)(F)F)cccn12,[M+H]+,436697,436699,232.03284,18,30.0,O=C(O)c1nnc2c(C(F)(F)F)cccn12,7
+pos,test,5751,POS-C038415,O=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccncc1,[M+H]+,81275,81277,311.07748,108,60.0,O=C(O)c1c(-c2ccncc2)n(-c2cc3c(cc2)OCO3)nn1,4
+pos,test,5752,POS-C038426,O=C(O)c1sc2ccsc2c1CNC(=O)C1CCCCO1,[M+H]+,64982,64984,326.05153,31,60.0,O=C(O)c1c(CNC(=O)C2CCCCO2)c2c(ccs2)s1,4
+pos,test,5753,POS-C038431,O=C(O)c1scnc1C1CC1,[M+H]+,433301,433303,170.02702,77,20.0,O=C(O)c1c(C2CC2)ncs1,4
+pos,test,5754,POS-C038438,O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,[M+H]+,384410,384412,561.12388,99,20.0,O=C(OC1C(c2c(O)c(C(=O)c3ccc(O)cc3)c(O)cc2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,4
+pos,test,5755,POS-C038456,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]+,391835,391837,543.1497,21,20.0,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,4
+pos,test,5756,POS-C038458,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(O)C2O)C(O)C(O)C1O)c1ccccc1,[M+H]+,394787,394789,581.18648,7,20.0,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(O)C3O)cc(O)cc2)C(O)C(O)C1O)c1ccccc1,4
+pos,test,5757,POS-C038468,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M+H]+,397807,397809,601.1188,31,60.0,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,7
+pos,test,5758,POS-C038477,O=C(OCc1ccccc1)N1CCNCC12CC2,[M+H]+,71516,71518,247.1441,27,60.0,O=C(OCc1ccccc1)N1CCNCC12CC2,4
+pos,test,5759,POS-C038494,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,[M+H]+,329707,329709,459.09219,12,20.0,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,4
+pos,test,5760,POS-C038513,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,[M+H]+,467732,467734,304.10988,20,20.0,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,7
+pos,test,5761,POS-C038518,O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O,[M+H]+,273589,273591,317.08083,14,20.0,O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O,4
+pos,test,5762,POS-C038519,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1,[M+H]+,203350,203352,362.06122,7,20.0,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1,7
+pos,test,5763,POS-C038540,O=C(c1c(F)cccc1F)N1CCOC(c2ccccc2)C1,[M+H]+,161676,161678,304.11436,24,20.0,O=C(c1c(F)cccc1F)N1CCOC(c2ccccc2)C1,7
+pos,test,5764,POS-C038544,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,[M+H]+,544745,544747,443.12807,150,20.0,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,7
+pos,test,5765,POS-C038549,O=C(c1c[nH]c2cccnc12)N1CCCC1C1CCC1,[M+H]+,137664,137666,270.16009,18,20.0,O=C(c1c[nH]c2c1nccc2)N1CCCC1C1CCC1,7
+pos,test,5766,POS-C038551,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,[M+H]+,264046,264048,329.18597,21,30.0,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,4
+pos,test,5767,POS-C038555,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M+H]+,242236,242238,361.14075,99,20.0,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1,4
+pos,test,5768,POS-C038561,O=C(c1cc(-c2ccco2)on1)N(Cc1ccoc1)Cc1cccs1,[M+H]+,200440,200442,355.0747,40,20.0,O=C(c1noc(-c2ccco2)c1)N(Cc1cocc1)Cc1cccs1,4
+pos,test,5769,POS-C038574,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,[M+H]+,277201,277203,432.07793,27,60.0,O=C(c1cc(=O)[nH]c2c1cc(Cl)cc2)N1CCN(S(=O)(=O)c2ccccc2)CC1,4
+pos,test,5770,POS-C038579,O=C(c1cc(=O)c2ccccc2o1)N1CCOC12CCCCC2,[M+H]+,215679,215681,314.13868,11,20.0,O=C(c1cc(=O)c2ccccc2o1)N1CCOC12CCCCC2,7
+pos,test,5771,POS-C038584,O=C(c1cc(C(F)F)ncn1)N1CCC2(C1)OCc1ccccc12,[M+H]+,161611,161613,332.12051,27,60.0,O=C(c1ncnc(C(F)F)c1)N1CCC2(C1)OCc1ccccc12,7
+pos,test,5772,POS-C038586,O=C(c1cc(C2CC2)[nH]n1)N1CCC(Cc2ccccc2)CC1,[M+H]+,261780,261782,310.19139,61,20.0,O=C(c1cc(C2CC2)[nH]n1)N1CCC(Cc2ccccc2)CC1,7
+pos,test,5773,POS-C038601,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1,[M+H]+,493489,493491,479.16377,121,20.0,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,4
+pos,test,5774,POS-C038606,O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M+H]+,116938,116940,347.07056,46,20.0,O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1,4
+pos,test,5775,POS-C038610,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1,[M+H]+,456908,456910,329.11075,40,60.0,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,4
+pos,test,5776,POS-C038615,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1,[M+H]+,512992,512994,314.12476,26,30.0,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,7
+pos,test,5777,POS-C038618,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,[M+H]+,518403,518405,311.16148,37,60.0,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,7
+pos,test,5778,POS-C038628,O=C(c1cc2ccccc2[nH]1)N1CC(c2nc(-c3ccccc3)no2)C1,[M+H]+,275740,275742,345.1346,13,60.0,O=C(c1cc2ccccc2[nH]1)N1CC(c2nc(-c3ccccc3)no2)C1,4
+pos,test,5779,POS-C038639,O=C(c1cc2ccccn2c1)N1CCC(Oc2ccncc2)C1,[M+H]+,206939,206941,308.13935,17,30.0,O=C(c1cc2ccccn2c1)N1CCC(Oc2ccncc2)C1,7
+pos,test,5780,POS-C038646,O=C(c1cc2n(n1)CCCO2)N1CCN(c2ccccn2)CC1,[M+H]+,140075,140077,314.16115,9,20.0,O=C(c1cc2n(n1)CCCO2)N1CCN(c2ccccn2)CC1,4
+pos,test,5781,POS-C038655,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,[M+H]+,539389,539391,335.18664,21,20.0,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,7
+pos,test,5782,POS-C038656,O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1,[M+H]+,307129,307131,346.155,7,20.0,O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1,7
+pos,test,5783,POS-C038661,O=C(c1ccc(-c2ccsc2)cc1)N1CCC(n2ccnn2)C1,[M+H]+,165602,165604,325.11176,18,20.0,O=C(c1ccc(-c2ccsc2)cc1)N1CCC(n2ccnn2)C1,4
+pos,test,5784,POS-C038664,O=C(c1ccc(-c2cnco2)cc1)N1CCCC(O)(C(F)(F)F)CC1,[M+H]+,166600,166602,355.1264,16,60.0,O=C(c1ccc(-c2cnco2)cc1)N1CCCC(O)(C(F)(F)F)CC1,7
+pos,test,5785,POS-C038695,O=C(c1ccc(Br)o1)N1CCC(Cc2ccccc2)CC1,[M+H]+,169926,169928,348.05937,21,45.0,O=C(c1ccc(Br)o1)N1CCC(Cc2ccccc2)CC1,7
+pos,test,5786,POS-C038702,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3cccs3)nn2)CC1,[M+H]+,276447,276449,419.11479,34,60.0,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3cccs3)nn2)CC1,7
+pos,test,5787,POS-C038706,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,[M+H]+,509333,509335,311.11142,13,20.0,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,7
+pos,test,5788,POS-C038708,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccncc2Cl)CC1,[M+H]+,205608,205610,400.10341,15,15.0,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccncc2Cl)CC1,4
+pos,test,5789,POS-C038712,O=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,[M+H]+,161042,161044,430.07107,17,45.0,O=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,4
+pos,test,5790,POS-C038719,O=C(c1ccc(COc2cc(Cl)ccc2Cl)o1)N1CCSCC1,[M+H]+,122427,122429,372.02225,32,60.0,O=C(c1ccc(COc2cc(Cl)ccc2Cl)o1)N1CCSCC1,9
+pos,test,5791,POS-C038725,O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1,[M+H]+,286205,286207,328.14627,15,20.0,O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1,7
+pos,test,5792,POS-C038728,O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1,[M+H]+,355412,355414,417.17396,51,20.0,O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1,7
+pos,test,5793,POS-C038729,O=C(c1ccc(Cl)cc1)N1CCCCC1CO,[M+H]+,44975,44977,254.09423,27,60.0,O=C(c1ccc(Cl)cc1)N1CCCCC1CO,7
+pos,test,5794,POS-C038731,O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1,[M+H]+,203343,203345,330.08915,26,60.0,O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1,4
+pos,test,5795,POS-C038749,O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1,[M+H]+,276251,276253,370.13616,17,20.0,O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1,4
+pos,test,5796,POS-C038763,O=C(c1ccc(NC(=O)C2CCCO2)cc1)c1cccs1,[M+H]+,125186,125188,302.08454,120,30.0,O=C(c1ccc(NC(=O)C2CCCO2)cc1)c1cccs1,4
+pos,test,5797,POS-C038769,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,[M+H]+,367369,367371,451.17984,107,20.0,O=C(c1ccc(NS(=O)(=O)c2c3ncccc3ccc2)cc1)N1CCN(CC2CC2)CC1,9
+pos,test,5798,POS-C038774,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1,[M+H]+,534507,534509,312.15942,40,20.0,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,4
+pos,test,5799,POS-C038777,O=C(c1ccc(OC(F)(F)F)cc1)N1CCOc2ncccc2C1,[M+H]+,119023,119025,339.0951,26,60.0,O=C(c1ccc(OC(F)(F)F)cc1)N1CCOc2c(cccn2)C1,7
+pos,test,5800,POS-C038779,O=C(c1ccc(OC(F)F)cn1)N1CCC2(CCOCC2)C1,[M+H]+,98599,98601,313.13583,57,60.0,O=C(c1ncc(OC(F)F)cc1)N1CCC2(CCOCC2)C1,7
+pos,test,5801,POS-C038787,O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1,[M+H]+,134506,134508,271.1441,19,20.0,O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1,4
+pos,test,5802,POS-C038795,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc21,[M+H]+,252899,252901,357.12674,33,20.0,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc21,4
+pos,test,5803,POS-C038798,O=C(c1ccc2[nH]c(=O)[nH]c2n1)N1Cc2ccccc2-c2ccccc2C1,[M+H]+,303754,303756,357.1346,44,20.0,O=C(c1nc2c(cc1)[nH]c(=O)[nH]2)N1Cc2ccccc2-c2ccccc2C1,7
+pos,test,5804,POS-C038801,O=C(c1ccc2[nH]ncc2c1)N1CCC(CO)CC1,[M+H]+,68740,68742,260.13935,23,30.0,O=C(c1cc2c(cc1)[nH]nc2)N1CCC(CO)CC1,4
+pos,test,5805,POS-C038818,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,[M+H]+,472809,472811,407.07299,20,20.0,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,4
+pos,test,5806,POS-C038819,O=C(c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12)N1CCCCC1,[M+H]+,351172,351174,387.18155,27,60.0,O=C(c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12)N1CCCCC1,7
+pos,test,5807,POS-C038826,O=C(c1ccc2ccccc2n1)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,160955,160957,371.0502,36,60.0,O=C(c1ccc2ccccc2n1)N1CC(Cn2cc(Br)cn2)C1,4
+pos,test,5808,POS-C038839,O=C(c1ccc2nccnc2c1)N1CCCCC1,[M+H]+,63884,63886,242.12879,18,45.0,O=C(c1cc2nccnc2cc1)N1CCCCC1,7
+pos,test,5809,POS-C038848,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,[M+H]+,213066,213068,315.15033,38,60.0,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,7
+pos,test,5810,POS-C038857,O=C(c1cccc(-n2cnnn2)c1)N1CCCC1Cc1ccc(F)cc1,[M+H]+,245787,245789,352.15681,47,20.0,O=C(c1cc(-n2cnnn2)ccc1)N1CCCC1Cc1ccc(F)cc1,4
+pos,test,5811,POS-C038871,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,[M+H]+,469432,469434,329.16082,23,20.0,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,7
+pos,test,5812,POS-C038878,O=C(c1cccc(N2Cc3cccc(Cl)c3C2=O)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2,[M+H]+,402280,402282,501.20518,80,20.0,O=C(c1cc(N2Cc3c(C2=O)c(Cl)ccc3)ccc1)N1CCC2(CC1)CCN(c1ccncc1)CC2,5
+pos,test,5813,POS-C038881,O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1,[M+H]+,350118,350120,400.1768,50,20.0,O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1,7
+pos,test,5814,POS-C038885,O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M+H]+,157849,157851,379.10125,33,60.0,O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1,4
+pos,test,5815,POS-C038892,O=C(c1cccc2c1OCCN2)N1CCC(c2ccccc2)C1,[M+H]+,252154,252156,309.15975,88,60.0,O=C(c1c2OCCNc2ccc1)N1CCC(c2ccccc2)C1,7
+pos,test,5816,POS-C038899,O=C(c1ccccc1)C1C2C=CC(C2)C1C(=O)c1ccccc1,[M+H]+,306052,306054,303.13796,16,60.0,O=C(c1ccccc1)C1C2C=CC(C2)C1C(=O)c1ccccc1,4
+pos,test,5817,POS-C038902,O=C(c1ccccc1)C1N(c2ccccc2)CCN1c1ccccc1,[M+H]+,331375,331377,329.16484,35,30.0,O=C(c1ccccc1)C1N(c2ccccc2)CCN1c1ccccc1,7
+pos,test,5818,POS-C038903,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,[M+H]+,118534,118536,333.0459,31,30.0,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,4
+pos,test,5819,POS-C038908,O=C(c1ccccc1)N1CCCN(c2ncnc3[nH]ccc23)CC1,[M+H]+,214501,214503,322.16624,11,20.0,O=C(c1ccccc1)N1CCCN(c2c3cc[nH]c3ncn2)CC1,7
+pos,test,5820,POS-C038916,O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O,[M+H]+,86403,86405,256.09682,33,20.0,O=C(c1ccccc1)c1ccc2[C@@H](C(=O)O)CCn12,4
+pos,test,5821,POS-C038930,O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1,[M+H]+,129798,129800,317.11636,21,20.0,O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1,7
+pos,test,5822,POS-C038931,O=C(c1ccccc1Cl)N1CCC(c2ccsc2)CC1,[M+H]+,126011,126013,306.07139,18,60.0,O=C(c1ccccc1Cl)N1CCC(c2ccsc2)CC1,7
+pos,test,5823,POS-C038932,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,[M+H]+,547293,547295,424.18986,9,20.0,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,7
+pos,test,5824,POS-C038940,O=C(c1ccccc1F)N1CCC(Oc2ccccn2)CC1,[M+H]+,166829,166831,301.13468,44,20.0,O=C(c1ccccc1F)N1CCC(Oc2ccccn2)CC1,7
+pos,test,5825,POS-C038966,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,[M+H]+,512901,512903,307.0844,31,20.0,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,4
+pos,test,5826,POS-C038970,O=C(c1ccco1)N1CCN(C(=O)c2cccn2CC(=O)N2CCc3ccccc32)CC1,[M+H]+,365773,365775,433.18703,6,20.0,O=C(c1ccco1)N1CCN(C(=O)c2cccn2CC(=O)N2CCc3ccccc32)CC1,4
+pos,test,5827,POS-C038973,O=C(c1ccco1)N1CCN(c2csc3ccccc3c2=O)CC1,[M+H]+,204293,204295,341.09544,10,20.0,O=C(c1ccco1)N1CCN(c2csc3ccccc3c2=O)CC1,4
+pos,test,5828,POS-C038978,O=C(c1ccco1)N1CCc2ccc(NC(=O)C3(c4cccs4)CCCC3)cc2C1,[M+H]+,365435,365437,421.15804,60,20.0,O=C(c1ccco1)N1CCc2ccc(NC(=O)C3(c4cccs4)CCCC3)cc2C1,4
+pos,test,5829,POS-C038985,O=C(c1cccs1)N1CCC(c2nnc(C3CC3)s2)CC1,[M+H]+,97175,97177,320.08858,12,30.0,O=C(c1cccs1)N1CCC(c2nnc(C3CC3)s2)CC1,7
+pos,test,5830,POS-C038991,O=C(c1cccs1)N1CCN(C(=O)c2cccs2)CC1,[M+H]+,61531,61533,307.05695,22,20.0,O=C(c1cccs1)N1CCN(C(=O)c2cccs2)CC1,7
+pos,test,5831,POS-C038996,O=C(c1cccs1)N1N=C(c2cccs2)CC1c1ccco1,[M+H]+,117520,117522,329.0413,12,20.0,O=C(c1cccs1)N1N=C(c2cccs2)CC1c1ccco1,7
+pos,test,5832,POS-C039000,O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1,[M+H]+,479366,479368,374.1266,19,30.0,O=C(c1nc(-c2ccc(Cl)cc2)ncc1)N1CCOC2(CCOCC2)C1,4
+pos,test,5833,POS-C039002,O=C(c1ccnc(C2CC2)n1)N1CCOc2cccc(F)c21,[M+H]+,120739,120741,300.11428,41,60.0,O=C(c1nc(C2CC2)ncc1)N1CCOc2c1c(F)ccc2,7
+pos,test,5834,POS-C039014,O=C(c1ccncc1)N1CCCCC(c2ccc(Cl)cc2)C1,[M+H]+,212407,212409,315.12587,13,20.0,O=C(c1ccncc1)N1CCCCC(c2ccc(Cl)cc2)C1,5
+pos,test,5835,POS-C039020,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1,[M+H]+,517336,517338,268.14444,17,20.0,O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1,4
+pos,test,5836,POS-C039033,O=C(c1ccsc1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1,[M+H]+,127244,127246,317.09544,67,60.0,O=C(c1cscc1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1,15
+pos,test,5837,POS-C039047,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,[M+H]+,467814,467816,366.15362,69,20.0,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,7
+pos,test,5838,POS-C039072,O=C(c1cnc2ccccn12)N1CCN(c2ncnc3ccsc23)CC1,[M+H]+,205164,205166,365.11791,12,20.0,O=C(c1cnc2ccccn12)N1CCN(c2c3sccc3ncn2)CC1,7
+pos,test,5839,POS-C039073,O=C(c1cnc2ccccn2c1=O)N(CCO)C1CCC1,[M+H]+,96610,96612,288.13427,66,60.0,O=C(c1cnc2ccccn2c1=O)N(CCO)C1CCC1,4
+pos,test,5840,POS-C039074,O=C(c1cnc2n1CCCC2)N1CCOC2(CCOCC2)CC1,[M+H]+,194514,194516,320.19687,17,20.0,O=C(c1cnc2CCCCn12)N1CCOC2(CCOCC2)CC1,12
+pos,test,5841,POS-C039084,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,[M+H]+,508847,508849,320.09536,59,20.0,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,4
+pos,test,5842,POS-C039085,O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1,[M+H]+,135714,135716,315.14517,16,20.0,O=C(c1cc(O)cnc1)N1CCCCC1c1noc(C2CC2)n1,7
+pos,test,5843,POS-C039100,O=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCC(N2CCNC2=O)CC1,[M+H]+,314216,314218,391.1877,16,30.0,O=C(c1c2nccc(-c3ccccc3)n2nc1)N1CCC(N2CCNC2=O)CC1,7
+pos,test,5844,POS-C039102,O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,[M+H]+,357478,357480,464.22679,18,60.0,O=C(c1c2OCCCn2nc1)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,7
+pos,test,5845,POS-C039103,O=C(c1cnn2c1OCCC2)N1CCC(Oc2cccnn2)C1,[M+H]+,97427,97429,316.14042,38,20.0,O=C(c1cnn2c1OCCC2)N1CCC(Oc2cccnn2)C1,4
+pos,test,5846,POS-C039104,O=C(c1cnn2c1OCCC2)N1CCN(C2CC2)c2ccccc21,[M+H]+,218540,218542,325.1659,48,20.0,O=C(c1c2OCCCn2nc1)N1CCN(C2CC2)c2ccccc21,4
+pos,test,5847,POS-C039113,O=C(c1coc(C2CCCC2)n1)N1CCC(N2CCCC2=O)C1,[M+H]+,190100,190102,318.18122,29,20.0,O=C(c1coc(C2CCCC2)n1)N1CCC(N2CCCC2=O)C1,4
+pos,test,5848,POS-C039117,O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1,[M+H]+,332048,332050,389.14306,92,20.0,O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1,7
+pos,test,5849,POS-C039119,O=C(c1csc(-c2ccc3c(c2)OCCO3)n1)N1CCCC(Cn2ccnn2)C1,[M+H]+,285465,285467,412.14379,39,60.0,O=C(c1csc(-c2ccc3OCCOc3c2)n1)N1CCCC(Cn2ccnn2)C1,7
+pos,test,5850,POS-C039121,O=C(c1csc(-c2ccccc2)n1)N1CC(n2nccn2)C1,[M+H]+,86316,86318,312.09136,25,30.0,O=C(c1csc(-c2ccccc2)n1)N1CC(n2nccn2)C1,7
+pos,test,5851,POS-C039128,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,[M+H]+,384242,384244,425.1972,78,20.0,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,6
+pos,test,5852,POS-C039133,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,[M+H]+,541220,541222,428.13288,14,20.0,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,4
+pos,test,5853,POS-C039134,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,[M+H]+,205806,205808,341.11636,10,15.0,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,4
+pos,test,5854,POS-C039148,O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1,[M+H]+,123786,123788,327.13641,18,20.0,O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1,7
+pos,test,5855,POS-C039153,O=C(c1nccc2cccnc12)N(Cc1ccccc1)CC1CCCO1,[M+H]+,310994,310996,348.17065,28,30.0,O=C(c1c2ncccc2ccn1)N(Cc1ccccc1)CC1CCCO1,7
+pos,test,5856,POS-C039160,O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1,[M+H]+,169764,169766,463.04095,141,20.0,O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1,4
+pos,test,5857,POS-C039162,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,[M+H]+,487901,487903,489.13732,32,20.0,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,7
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+pos,test,5859,POS-C039171,O=C(c1nnn(C2CC2)c1C(F)(F)F)N1Cc2ccccc2C(c2ccccc2)C1,[M+H]+,330132,330134,413.15837,35,20.0,O=C(c1c(C(F)(F)F)n(C2CC2)nn1)N1Cc2ccccc2C(c2ccccc2)C1,7
+pos,test,5860,POS-C039177,O=C(c1onc2c1CCCC2)N1CCN(c2ccc3ccccc3n2)CC1,[M+H]+,313683,313685,363.18155,69,45.0,O=C(c1c2CCCCc2no1)N1CCN(c2nc3ccccc3cc2)CC1,7
+pos,test,5861,POS-C039188,O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2cc(Br)ccc21,[M+H]+,333268,333270,396.09575,5,15.0,O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2c1ccc(Br)c2,4
+pos,test,5862,POS-C039199,O=C1C(Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccncc3)N12,[M+H]+,348284,348286,399.12741,79,45.0,O=C1C(Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccncc3)N12,4
+pos,test,5863,POS-C039221,O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,[M+H]+,155011,155013,325.22342,47,20.0,O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,5
+pos,test,5864,POS-C039224,O=C1C2CCN(CC2)C1(CO)CO,[M+H]+,443102,443104,186.11247,36,20.0,O=C1C2CCN(CC2)C1(CO)CO,7
+pos,test,5865,POS-C039230,O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)C=C1,[M+H]+,405757,405759,599.17592,40,20.0,O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)C=C1,4
+pos,test,5866,POS-C039231,O=C1C=CC2C(c3cccc4c3OCO4)CC1N2Cc1ccccc1,[M+H]+,307641,307643,334.14377,43,20.0,O=C1C=CC2C(c3c4OCOc4ccc3)CC1N2Cc1ccccc1,7
+pos,test,5867,POS-C039236,O=C1CC(C(=O)N2CCC(Cc3ccc(F)cc3)C2)CCN1,[M+H]+,182615,182617,305.16598,77,20.0,O=C1CC(C(=O)N2CCC(Cc3ccc(F)cc3)C2)CCN1,4
+pos,test,5868,POS-C039239,O=C1CC(C(=O)N2CCN3C(=O)NCC3C2)CN1,[M+H]+,17577,17579,253.12952,19,20.0,O=C1CC(C(=O)N2CCN3C(=O)NCC3C2)CN1,4
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+pos,test,5874,POS-C039265,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,[M+H]+,84960,84962,349.01823,17,20.0,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,4
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+pos,test,5893,POS-C039363,O=C1CCCN1c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1,[M+H]+,282470,282472,321.15975,56,20.0,O=C1CCCN1c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1,4
+pos,test,5894,POS-C039364,O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1,[M+H]+,148534,148536,323.14239,9,30.0,O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1,7
+pos,test,5895,POS-C039369,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34,[M+H]+,113493,113495,249.19614,102,60.0,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34,7
+pos,test,5896,POS-C039371,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34,[M+H]+,113513,113515,265.19105,150,20.0,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34,13
+pos,test,5897,POS-C039377,O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1,[M+H]+,22193,22195,305.02544,33,20.0,O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1,4
+pos,test,5898,POS-C039396,O=C1CCNc2ccc(C(=O)O)cc2N1,[M+H]+,621,623,207.07642,126,20.0,O=C1CCNc2c(cc(C(=O)O)cc2)N1,4
+pos,test,5899,POS-C039406,O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1,[M+H]+,166872,166874,349.10167,19,20.0,O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1,4
+pos,test,5900,POS-C039411,O=C1CCc2cc(C(=O)Nc3ccn[nH]3)ccc2N1,[M+H]+,38815,38817,257.1033,134,20.0,O=C1CCc2c(ccc(C(=O)Nc3ccn[nH]3)c2)N1,4
+pos,test,5901,POS-C039417,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,[M+H]+,298233,298235,370.22375,75,20.0,O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1,12
+pos,test,5902,POS-C039430,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,[M+H]+,11461,11463,305.0856,29,60.0,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,4
+pos,test,5903,POS-C039436,O=C1CN(C2CCN(c3cc(C4CCC4)ncn3)CC2)C(=O)N1c1ccccc1,[M+H]+,339991,339993,392.2081,13,45.0,O=C1CN(C2CCN(c3ncnc(C4CCC4)c3)CC2)C(=O)N1c1ccccc1,7
+pos,test,5904,POS-C039441,O=C1CN(C2CN(c3nc4ccc(Cl)cc4o3)C2)CCN1,[M+H]+,63090,63092,307.09563,133,20.0,O=C1CN(C2CN(c3nc4c(cc(Cl)cc4)o3)C2)CCN1,9
+pos,test,5905,POS-C039456,O=C1CN(c2ccncc2Cl)CCN1Cc1ccccc1,[M+H]+,125511,125513,302.10547,145,60.0,O=C1CN(c2ccncc2Cl)CCN1Cc1ccccc1,6
+pos,test,5906,POS-C039464,O=C1CN(c2ncnc3ccsc23)CCN1Cc1ccccc1,[M+H]+,165454,165456,325.11176,78,20.0,O=C1CN(c2ncnc3ccsc23)CCN1Cc1ccccc1,5
+pos,test,5907,POS-C039465,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1,[M+H]+,521696,521698,375.11757,90,60.0,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,4
+pos,test,5908,POS-C039478,O=C1COCC(CC2CN(C(=O)c3cccc(-n4cnnn4)c3)c3ccccc32)N1,[M+H]+,309254,309256,405.16697,43,20.0,O=C1COCC(CC2CN(C(=O)c3cc(-n4cnnn4)ccc3)c3ccccc32)N1,4
+pos,test,5909,POS-C039486,O=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(N3CCOCC3)cc2)no1,[M+H]+,306465,306467,427.11676,12,60.0,O=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(N3CCOCC3)cc2)no1,3
+pos,test,5910,POS-C039487,O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1,[M+H]+,156934,156936,325.06414,7,30.0,O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1,4
+pos,test,5911,POS-C039489,O=C1COc2cccc(C(=O)N3CCCC(C4CCOCC4)C3)c2N1,[M+H]+,264350,264352,345.18088,47,20.0,O=C1COc2cccc(C(=O)N3CCCC(C4CCOCC4)C3)c2N1,7
+pos,test,5912,POS-C039490,O=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1,[M+H]+,332094,332096,417.16697,3,20.0,O=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1,7
+pos,test,5913,POS-C039495,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,[M+H]+,527161,527163,325.08054,15,20.0,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,7
+pos,test,5914,POS-C039504,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]+,314401,314403,435.12857,18,20.0,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)c2,9
+pos,test,5915,POS-C039505,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21,[M+H]+,314905,314907,419.13366,23,60.0,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21,4
+pos,test,5916,POS-C039509,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,[M+H]+,538383,538385,337.15467,150,20.0,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,5
+pos,test,5917,POS-C039513,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1,[M+H]+,80877,80879,328.008,22,45.0,O=C1Cc2c([nH]c3c2cc(Br)cc3)-c2c(cccn2)N1,4
+pos,test,5918,POS-C039514,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1,[M+H]+,494655,494657,444.18303,21,45.0,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,7
+pos,test,5919,POS-C039520,O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1,[M+H]+,83041,83043,302.0175,46,60.0,O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1,4
+pos,test,5920,POS-C039526,O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,[M+H]+,83894,83896,237.10224,60,20.0,O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,7
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+pos,test,5922,POS-C039536,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,[M+H]+,172474,172476,327.14517,56,20.0,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,4
+pos,test,5923,POS-C039544,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12,[M+H]+,130873,130875,284.13935,14,60.0,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12,4
+pos,test,5924,POS-C039548,O=C1NC(Cc2ccccc2)C(=O)N2CCCC12,[M+H]+,66414,66416,245.12845,5,20.0,O=C1NC(Cc2ccccc2)C(=O)N2CCCC12,4
+pos,test,5925,POS-C039549,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1,[M+H]+,199020,199022,407.07841,94,20.0,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1,7
+pos,test,5926,POS-C039553,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,[M+H]+,453278,453280,303.01275,44,60.0,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,4
+pos,test,5927,POS-C039558,O=C1NCC(O)n2c1cc(Br)c2Br,[M+H]+,432737,432739,308.88688,28,45.0,O=C1NCC(O)n2c1cc(Br)c2Br,4
+pos,test,5928,POS-C039574,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,[M+H]+,254079,254081,369.13797,101,60.0,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,4
+pos,test,5929,POS-C039575,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,[M+H]+,547520,547522,394.21252,50,60.0,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,7
+pos,test,5930,POS-C039579,O=C1NCCCc2c1oc1ccc(O)cc21,[M+H]+,23250,23252,218.08117,72,20.0,O=C1NCCCc2c1oc1c2cc(O)cc1,4
+pos,test,5931,POS-C039584,O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)C1c1ccccc1Br,[M+H]+,161006,161008,431.04618,29,60.0,O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)C1c1ccccc1Br,4
+pos,test,5932,POS-C039590,O=C1NCCN1C(=O)N1CCC(Oc2cccc3cccnc23)C1,[M+H]+,172592,172594,327.14517,33,60.0,O=C1NCCN1C(=O)N1CCC(Oc2cccc3cccnc23)C1,6
+pos,test,5933,POS-C039614,O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12,[M+H]+,275698,275700,345.1346,11,20.0,O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12,7
+pos,test,5934,POS-C039623,O=C1N[C@H](C(c2ccccc2)c2ccccc2)CO1,[M+H]+,125024,125026,254.11755,11,20.0,O=C1N[C@H](C(c2ccccc2)c2ccccc2)CO1,4
+pos,test,5935,POS-C039636,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,[M+H]+,274992,274994,318.11247,22,20.0,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,9
+pos,test,5936,POS-C039649,O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1,[M+H]+,208380,208382,328.11795,15,60.0,O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1,4
+pos,test,5937,POS-C039651,O=C1OC(Nc2nc(-c3cccc(Br)c3)cs2)c2ccccc21,[M+H]+,155869,155871,386.97974,29,60.0,O=C1OC(Nc2nc(-c3cc(Br)ccc3)cs2)c2ccccc12,4
+pos,test,5938,POS-C039654,O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(c4ccccc4F)C3)ccc21,[M+H]+,383618,383620,416.16565,11,20.0,O=C1OC(c2ccccc2)Cc2c1ccc(C(=O)N1CCC(c3ccccc3F)C1)c2,7
+pos,test,5939,POS-C039655,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21,[M+H]+,489208,489210,407.15139,47,60.0,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,7
+pos,test,5940,POS-C039658,O=C1OC2(CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21,[M+H]+,384120,384122,413.18597,12,60.0,O=C1OC2(CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21,7
+pos,test,5941,POS-C039662,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,[M+H]+,273623,273625,333.07575,150,75.0,O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2ccccc12,20
+pos,test,5942,POS-C039680,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,[M+H]+,400222,400224,493.26317,19,60.0,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,3
+pos,test,5943,POS-C039686,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO,[M+H]+,494604,494606,428.16048,38,20.0,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,7
+pos,test,5944,POS-C039691,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]+,553710,553712,541.11292,8,20.0,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,7
+pos,test,5945,POS-C039699,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1,[M+H]+,537442,537444,381.13574,54,20.0,O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1,4
+pos,test,5946,POS-C039701,O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,[M+H]+,84605,84607,257.08083,93,30.0,O=C1c2c(cc(O)cc2)OCC1c1ccc(O)cc1,4
+pos,test,5947,POS-C039707,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,[M+H]+,484299,484301,356.19687,41,20.0,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,7
+pos,test,5948,POS-C039726,O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O,[M+H]+,328376,328378,389.09544,46,20.0,O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O,4
+pos,test,5949,POS-C039730,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,[M+H]+,449871,449873,219.1128,52,20.0,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,5
+pos,test,5950,POS-C039731,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,238185,238187,505.17631,12,20.0,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,4
+pos,test,5951,POS-C039737,O=Cc1ccc(N2CCN(c3ccc(C=O)cc3)CC2)cc1,[M+H]+,209890,209892,295.1441,43,30.0,O=Cc1ccc(N2CCN(c3ccc(C=O)cc3)CC2)cc1,4
+pos,test,5952,POS-C039747,O=S(=O)(C1CC1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,[M+H]+,25280,25282,323.06717,25,30.0,O=S(=O)(C1CC1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,7
+pos,test,5953,POS-C039750,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,[M+H]+,535594,535596,345.16312,56,20.0,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,7
+pos,test,5954,POS-C039755,O=S(=O)(C1CC1)N1CCCN(c2ncnc3sccc23)CC1,[M+H]+,72267,72269,339.09439,44,60.0,O=S(=O)(C1CC1)N1CCCN(c2c3ccsc3ncn2)CC1,6
+pos,test,5955,POS-C039760,O=S(=O)(C1CC1)N1CCN(c2nc3cnccc3s2)CC1,[M+H]+,46031,46033,325.07874,55,60.0,O=S(=O)(C1CC1)N1CCN(c2nc3cnccc3s2)CC1,5
+pos,test,5956,POS-C039762,O=S(=O)(C1CC1)N1CCN(c2ncc(Cl)cc2F)CC1,[M+H]+,27395,27397,320.06303,24,60.0,O=S(=O)(C1CC1)N1CCN(c2ncc(Cl)cc2F)CC1,7
+pos,test,5957,POS-C039763,O=S(=O)(C1CC1)N1CCN(c2ncnc3c2CCC3)CC1,[M+H]+,75832,75834,309.13797,47,60.0,O=S(=O)(C1CC1)N1CCN(c2ncnc3c2CCC3)CC1,5
+pos,test,5958,POS-C039772,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,[M+H]+,114378,114380,328.16894,17,20.0,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,7
+pos,test,5959,POS-C039782,O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,[M+H]+,265575,265577,389.16419,11,20.0,O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,4
+pos,test,5960,POS-C039784,O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1,[M+H]+,138135,138137,318.12707,29,45.0,O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1,7
+pos,test,5961,POS-C039789,O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1,[M+H]+,271035,271037,403.16168,42,20.0,O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1,7
+pos,test,5962,POS-C039790,O=S(=O)(Cc1cc(F)ccc1F)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,[M+H]+,245465,245467,448.11127,24,45.0,O=S(=O)(Cc1cc(F)ccc1F)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,4
+pos,test,5963,POS-C039804,O=S(=O)(Cc1ccccc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1,[M+H]+,315693,315695,414.13045,35,60.0,O=S(=O)(Cc1ccccc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1,7
+pos,test,5964,POS-C039812,O=S(=O)(Cc1cnn(CCF)c1)c1ccccn1,[M+H]+,12792,12794,270.0707,23,30.0,O=S(=O)(Cc1cn(CCF)nc1)c1ccccn1,4
+pos,test,5965,POS-C039813,O=S(=O)(N1CCCC1)N1CC2CN(c3nccs3)CC2C1,[M+H]+,51546,51548,329.11004,101,20.0,O=S(=O)(N1CCCC1)N1CC2CN(c3nccs3)CC2C1,6
+pos,test,5966,POS-C039821,O=S(=O)(N1CCCCCC1)N1CCCC1CCO,[M+H]+,33946,33948,277.15804,50,20.0,O=S(=O)(N1CCCCCC1)N1CCCC1CCO,4
+pos,test,5967,POS-C039823,O=S(=O)(N1CCNCC1)N1CCCCC1C1CCC1,[M+H]+,53789,53791,288.17402,17,30.0,O=S(=O)(N1CCNCC1)N1CCCCC1C1CCC1,7
+pos,test,5968,POS-C039827,O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1,[M+H]+,94296,94298,349.07874,98,20.0,O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1,4
+pos,test,5969,POS-C039845,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,[M+H]+,484548,484550,407.14576,30,20.0,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,7
+pos,test,5970,POS-C039853,O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1,[M+H]+,355242,355244,452.17509,18,60.0,O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4c3ccc(O)c4)n2)cc1,3
+pos,test,5971,POS-C039860,O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1,[M+H]+,363430,363432,511.10645,135,20.0,O=S(=O)(NCCCN1c2ccccc2CCc2c1cc(Cl)cc2)c1ccc(OC(F)(F)F)cc1,4
+pos,test,5972,POS-C039867,O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1,[M+H]+,37659,37661,385.96271,103,20.0,O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1,7
+pos,test,5973,POS-C039870,O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1,[M+H]+,201757,201759,425.08897,123,60.0,O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1,7
+pos,test,5974,POS-C039875,O=S(=O)(NCc1ccc2c(c1)OCO2)N1CCCCCC1,[M+H]+,75526,75528,313.12165,6,20.0,O=S(=O)(NCc1ccc2c(c1)OCO2)N1CCCCCC1,4
+pos,test,5975,POS-C039888,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,[M+H]+,46515,46517,301.0772,53,30.0,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,4
+pos,test,5976,POS-C039892,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,[M+H]+,550251,550253,521.13525,14,30.0,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,9
+pos,test,5977,POS-C039898,O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1,[M+H]+,82453,82455,347.0364,40,30.0,O=S(=O)(Nc1ncc(-c2cncnc2)cc1)c1cc(Cl)ccc1,4
+pos,test,5978,POS-C039900,O=S(=O)(Nc1ccc(Cl)cn1)c1cc(-c2noc(C3CCCC3)n2)cs1,[M+H]+,122828,122830,411.03469,74,20.0,O=S(=O)(Nc1ncc(Cl)cc1)c1cc(-c2noc(C3CCCC3)n2)cs1,4
+pos,test,5979,POS-C039903,O=S(=O)(Nc1ccc(F)cc1)c1cn2c(n1)CCCC2,[M+H]+,41729,41731,296.08635,14,20.0,O=S(=O)(Nc1ccc(F)cc1)c1cn2CCCCc2n1,7
+pos,test,5980,POS-C039911,O=S(=O)(Nc1cccc2cccnc12)c1cncc(Br)c1,[M+H]+,55058,55060,363.97499,9,30.0,O=S(=O)(Nc1c2ncccc2ccc1)c1cc(Br)cnc1,4
+pos,test,5981,POS-C039930,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,[M+H]+,72457,72459,323.11724,51,20.0,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,7
+pos,test,5982,POS-C039932,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1,[M+H]+,114411,114413,328.16894,26,60.0,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1,7
+pos,test,5983,POS-C039947,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,[M+H]+,530845,530847,450.11274,23,60.0,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,7
+pos,test,5984,POS-C039950,O=S(=O)(c1cc(Cl)ccc1OCC1CCC1)N1CC2(CCOCC2)C1C1CC1,[M+H]+,323925,323927,426.15003,6,20.0,O=S(=O)(c1c(OCC2CCC2)ccc(Cl)c1)N1CC2(CCOCC2)C1C1CC1,4
+pos,test,5985,POS-C039952,O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccn2)CC1,[M+H]+,161832,161834,445.06104,10,20.0,O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccn2)CC1,3
+pos,test,5986,POS-C039957,O=S(=O)(c1ccc(Br)o1)N1CCN(C2CCCCC2)CC1,[M+H]+,76385,76387,377.0529,22,20.0,O=S(=O)(c1ccc(Br)o1)N1CCN(C2CCCCC2)CC1,7
+pos,test,5987,POS-C039971,O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(c2nc(Cc3cccs3)no2)C1,[M+H]+,285086,285088,416.10971,50,20.0,O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(c2nc(Cc3cccs3)no2)C1,4
+pos,test,5988,POS-C039978,O=S(=O)(c1ccc2c(c1)CCO2)N1CCCC(Oc2cccnn2)C1,[M+H]+,176514,176516,362.1169,71,20.0,O=S(=O)(c1ccc2c(c1)CCO2)N1CCCC(Oc2cccnn2)C1,4
+pos,test,5989,POS-C039979,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1,[M+H]+,524267,524269,366.08283,28,30.0,O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1,4
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+pos,test,5994,POS-C040003,O=S(=O)(c1cccc2cccnc12)N1CC(n2nccn2)C1,[M+H]+,59772,59774,316.08627,76,20.0,O=S(=O)(c1cccc2cccnc12)N1CC(n2nccn2)C1,7
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+pos,test,5999,POS-C040034,O=S(=O)(c1cccn2c(SCc3cc(F)cc(F)c3)nnc12)N1CCCC1,[M+H]+,163919,163921,411.07555,9,20.0,O=S(=O)(c1cccn2c(SCc3cc(F)cc(F)c3)nnc12)N1CCCC1,7
+pos,test,6000,POS-C040040,O=S(=O)(c1cccnc1)N1CCC(c2ccsc2)CC1,[M+H]+,66494,66496,309.0726,19,20.0,O=S(=O)(c1cccnc1)N1CCC(c2ccsc2)CC1,7
+pos,test,6001,POS-C040041,O=S(=O)(c1cccnc1N1CCC(CO)C1)N1CCCCC1,[M+H]+,112464,112466,326.15329,5,20.0,O=S(=O)(c1c(N2CCC(CO)C2)nccc1)N1CCCCC1,7
+pos,test,6002,POS-C040047,O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,[M+H]+,295570,295572,432.15224,66,60.0,O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,5
+pos,test,6003,POS-C040056,O=S(=O)(c1cnc2ccccn12)N1CCCC(C2CC2)C1,[M+H]+,102783,102785,306.12707,111,20.0,O=S(=O)(c1cnc2ccccn12)N1CCCC(C2CC2)C1,7
+pos,test,6004,POS-C040058,O=S(=O)(c1cncc(Br)c1)N1CCC(Oc2ccncc2)C1,[M+H]+,60111,60113,384.0012,40,20.0,O=S(=O)(c1cc(Br)cnc1)N1CCC(Oc2ccncc2)C1,4
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+pos,test,6006,POS-C040069,O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1,[M+H]+,112525,112527,326.15329,11,20.0,O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1,12
+pos,test,6007,POS-C040088,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,[M+H]+,558967,558969,256.05958,13,20.0,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,4
+pos,test,6008,POS-C040097,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1,[M+H]+,532722,532724,478.05826,34,60.0,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,7
+pos,test,6009,POS-C040108,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,[M+H]+,56400,56402,313.06169,7,20.0,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,4
+pos,test,6010,POS-C040113,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12,[M+H]+,2798,2800,253.07537,78,20.0,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2c1[nH]cn2,4
+pos,test,6011,POS-C040115,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12,[M+H]+,522223,522225,331.0911,6,20.0,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,4
+pos,test,6012,POS-C040125,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,[M+H]+,458796,458798,320.15173,80,60.0,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,15
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+pos,test,6019,POS-C040162,O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1,[M+H]+,173190,173192,323.16148,64,60.0,O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1,7
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+pos,test,6033,POS-C040252,O=c1c(SCc2cccc(Cl)c2)nccn1-c1ccc2c(c1)OCCO2,[M+H]+,239865,239867,387.05647,16,20.0,O=c1c(SCc2cccc(Cl)c2)nccn1-c1ccc2c(c1)OCCO2,7
+pos,test,6034,POS-C040261,O=c1c2c([nH]n1-c1nc3ccccc3s1)CCCC2,[M+H]+,59663,59665,272.08521,105,20.0,O=c1c2c(CCCC2)[nH]n1-c1nc2ccccc2s1,4
+pos,test,6035,POS-C040274,O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,[M+H]+,247687,247689,423.09219,17,15.0,O=c1c2cc(O)c(O)cc2oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,9
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+pos,test,6037,POS-C040300,O=c1c2ccccc2ncn1CCn1cnc2ccccc2c1=O,[M+H]+,200669,200671,319.11895,33,60.0,O=c1c2ccccc2ncn1CCn1cnc2ccccc2c1=O,7
+pos,test,6038,POS-C040303,O=c1c2ccccc2oc2ccccc12,[M+H]+,54428,54430,197.0597,20,75.0,O=c1c2ccccc2oc2ccccc12,3
+pos,test,6039,POS-C040308,O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCCO,[M+H]+,158993,158995,356.09088,11,20.0,O=c1c2c(ccn1CCCO)n1nc(-c3ccc(Cl)cc3)nc1nc2,4
+pos,test,6040,POS-C040310,O=c1c2cnn(-c3ccc(Cl)cc3)c2nc(-c2ccco2)n1-c1ccc2c(c1)OCCO2,[M+H]+,347478,347480,447.08546,8,20.0,O=c1c2c(nc(-c3ccco3)n1-c1cc3c(cc1)OCCO3)n(-c1ccc(Cl)cc1)nc2,6
+pos,test,6041,POS-C040312,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccc(Br)cc1,[M+H]+,302521,302523,433.02946,9,20.0,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccc(Br)cc1,4
+pos,test,6042,POS-C040313,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1,[M+H]+,200515,200517,303.12404,17,45.0,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1,4
+pos,test,6043,POS-C040315,O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1,[M+H]+,116733,116735,318.10978,118,60.0,O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1,4
+pos,test,6044,POS-C040318,O=c1c2nc(N3CCCC3)sc2c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1,[M+H]+,304086,304088,447.10971,16,20.0,O=c1c2c(sc(N3CCCC3)n2)c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1,4
+pos,test,6045,POS-C040328,O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O,[M+H]+,84218,84220,333.05397,30,30.0,O=c1c2c(ccs2)n(CC2COc3ccccc3O2)c(=O)n1O,4
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+pos,test,6103,POS-C040651,OCC(F)(F)CN(Cc1ccccc1)Cc1ccccc1,[M+H]+,174375,174377,292.15075,21,60.0,OCC(F)(F)CN(Cc1ccccc1)Cc1ccccc1,7
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+pos,test,6113,POS-C040716,OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1,[M+H]+,415801,415803,568.2707,20,45.0,OC[C@H](Cc1ccccc1)Nc1c2ncn(Cc3ccc(-c4ccccc4)cc3)c2nc(Oc2cc3c(cc2)CCC3)n1,7
+pos,test,6114,POS-C040722,OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,288617,288619,407.13366,7,20.0,OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4
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