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,val,0,POS-C000008,Brc1cc2ncnc(NCCN3CCOCC3)c2s1,[M+H]+,27320,27322,343.02227,14,30.0,Brc1cc2ncnc(NCCN3CCOCC3)c2s1,7
pos,val,1,POS-C000011,Brc1ccc(-c2ccnc3nc(-c4ccco4)nn23)s1,[M+H]+,54001,54003,346.95967,22,60.0,Brc1ccc(-c2ccnc3nc(-c4ccco4)nn23)s1,4
pos,val,2,POS-C000015,Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1,[M+H]+,94896,94898,337.03686,39,60.0,Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1,5
pos,val,3,POS-C000030,Brc1ccc(CSc2ccc(-n3cccn3)nn2)cc1,[M+H]+,55986,55988,346.99606,3,20.0,Brc1ccc(CSc2ccc(-n3cccn3)nn2)cc1,4
pos,val,4,POS-C000043,Brc1ccc2nc(N3CC(COc4cccnc4)C3)ncc2c1,[M+H]+,160950,160952,371.0502,39,30.0,Brc1cc2cnc(N3CC(COc4cnccc4)C3)nc2cc1,7
pos,val,5,POS-C000049,Brc1ccc2ncnc(NC3CCCCCC3)c2c1,[M+H]+,98035,98037,320.07569,22,20.0,Brc1ccc2ncnc(NC3CCCCCC3)c2c1,7
pos,val,6,POS-C000061,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,[M+H]+,453362,453364,330.03488,110,20.0,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,4
pos,val,7,POS-C000062,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,[M+H]+,507306,507308,324.01646,23,60.0,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,4
pos,val,8,POS-C000065,Brc1cnc(NCC(c2ccco2)c2ccco2)nc1,[M+H]+,57005,57007,334.01856,93,20.0,Brc1cnc(NCC(c2ccco2)c2ccco2)nc1,4
pos,val,9,POS-C000067,Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1,[M+H]+,21484,21486,332.02538,90,20.0,Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1,4
pos,val,10,POS-C000068,Brc1cnc(OC2(c3nccs3)COC2)nc1,[M+H]+,7552,7554,313.95934,23,20.0,Brc1cnc(OC2(c3nccs3)COC2)nc1,9
pos,val,11,POS-C000075,Brc1cnccc1OC1CCN(C2CCCC2)C1,[M+H]+,72872,72874,311.07535,18,20.0,Brc1cnccc1OC1CCN(C2CCCC2)C1,7
pos,val,12,POS-C000081,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,[M+H]+,450601,450603,316.06552,10,20.0,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,4
pos,val,13,POS-C000082,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,[M+H]+,458575,458577,336.0706,64,60.0,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,7
pos,val,14,POS-C000114,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,[M+H]+,157296,157298,350.05899,9,20.0,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2c(F)cc(Cl)cn2)cc1,4
pos,val,15,POS-C000116,C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1,[M+H]+,179734,179736,285.15975,115,20.0,C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1,15
pos,val,16,POS-C000125,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,[M+H]+,504491,504493,268.0928,42,20.0,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,14
pos,val,17,POS-C000130,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,[M+H]+,297262,297264,299.20056,26,20.0,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,7
pos,val,18,POS-C000131,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]+,488709,488711,313.21621,17,60.0,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,13
pos,val,19,POS-C000134,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,[M+H]+,359865,359867,370.23767,150,20.0,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,7
pos,val,20,POS-C000140,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,[M+H]+,367408,367410,435.20268,17,60.0,C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1,7
pos,val,21,POS-C000143,C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,[M+H]+,332829,332831,392.16048,6,20.0,C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1,28
pos,val,22,POS-C000149,C(#Cc1ccccc1)CNc1ccc(-n2cncn2)cc1,[M+H]+,159864,159866,275.12912,59,60.0,C(#Cc1ccccc1)CNc1ccc(-n2cncn2)cc1,7
pos,val,23,POS-C000150,C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1,[M+H]+,308893,308895,345.17099,9,20.0,C(#Cc1c(OCCN2CCCC2)nc2cccnc2n1)c1ccccc1,7
pos,val,24,POS-C000152,C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12,[M+H]+,334812,334814,399.20402,9,20.0,C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12,2
pos,val,25,POS-C000171,C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1,[M+H]+,304563,304565,332.12812,4,20.0,C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1cc2ccccc2cc1,4
pos,val,26,POS-C000178,C/C(=C\CNc1ncnc2nc[nH]c12)CO,[M+H]+,447018,447020,220.11929,40,60.0,C/C(=C\CNc1ncnc2nc[nH]c12)CO,15
pos,val,27,POS-C000179,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,[M+H]+,551826,551828,543.2436,14,30.0,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,4
pos,val,28,POS-C000193,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,[M+H]+,136494,136496,335.07535,105,20.0,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,4
pos,val,29,POS-C000216,C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1,[M+H]+,264203,264205,329.18597,88,20.0,C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1,4
pos,val,30,POS-C000218,C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1,[M+H]+,241542,241544,305.12845,24,30.0,C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1,7
pos,val,31,POS-C000224,C/C(=N\NC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2,[M+H]+,119153,119155,301.0983,34,30.0,C/C(=N\NC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2,7
pos,val,32,POS-C000257,C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)c1cccnc1,[M+H]+,123811,123813,423.03125,19,15.0,C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)c1cccnc1,4
pos,val,33,POS-C000273,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O,[M+H]+,542313,542315,387.14383,19,15.0,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,4
pos,val,34,POS-C000276,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,[M+H]+,381973,381975,431.24282,149,60.0,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,14
pos,val,35,POS-C000288,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,[M+H]+,557019,557021,1159.48032,6,20.0,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,3
pos,val,36,POS-C000289,C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC,[M+H]+,407033,407035,515.30033,150,20.0,C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC,4
pos,val,37,POS-C000313,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,[M+H]+,553616,553618,530.27484,150,20.0,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,7
pos,val,38,POS-C000320,C/C=C/CCCCC(=O)C(C)C(=O)N1CCCC1CO,[M+H]+,154762,154764,282.20637,29,60.0,C/C=C/CCCCC(=O)C(C)C(=O)N1CCCC1CO,7
pos,val,39,POS-C000331,C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC,[M+H]+,286858,286860,323.1754,20,45.0,C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC,5
pos,val,40,POS-C000332,C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC,[M+H]+,340808,340810,367.20162,118,20.0,C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC,7
pos,val,41,POS-C000337,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,488736,488738,313.21621,11,20.0,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4
pos,val,42,POS-C000354,C1CCC(n2nnnc2N2CCC(C3CC3)C2)CC1,[M+H]+,78743,78745,262.20262,68,60.0,C1CCC(n2nnnc2N2CCC(C3CC3)C2)CC1,7
pos,val,43,POS-C000374,C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,[M+H]+,266292,266294,333.16965,17,60.0,C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,4
pos,val,44,POS-C000375,C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O,[M+H]+,387629,387631,439.21151,13,20.0,C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O,7
pos,val,45,POS-C000376,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12,[M+H]+,513469,513471,277.10705,10,60.0,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,4
pos,val,46,POS-C000389,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,[M+H]+,38926,38928,257.08554,37,20.0,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,7
pos,val,47,POS-C000392,C=C(C)[C@@H](O)Cc1c(OC)cc2oc(=O)ccc2c1OC,[M+H]+,136320,136322,291.1227,38,60.0,C=C(C)[C@@H](O)Cc1c(OC)cc2oc(=O)ccc2c1OC,7
pos,val,48,POS-C000398,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,[M+H]+,500497,500499,1221.62626,31,20.0,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,4
pos,val,49,POS-C000403,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,[M+H]+,387633,387635,439.21151,19,30.0,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,7
pos,val,50,POS-C000404,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O,[M+H]+,387576,387578,439.21151,36,20.0,C=C(C)[C@H](CC=C(C)C)Cc1c2O[C@H](c3c(O)cc(O)cc3)CC(=O)c2c(OC)cc1O,4
pos,val,51,POS-C000408,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,[M+H]+,351708,351710,395.14891,39,30.0,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,4
pos,val,52,POS-C000420,C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N,[M+H]+,410552,410554,604.25976,10,20.0,C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c4c(Cl)cccc4ccc2)C3)C[C@@H]1CC#N,4
pos,val,53,POS-C000422,C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,[M+H]+,428307,428309,1214.84864,14,20.0,C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,15
pos,val,54,POS-C000423,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,[M+H]+,498351,498353,491.3731,25,60.0,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,4
pos,val,55,POS-C000427,C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12,[M+H]+,360890,360892,407.24282,17,20.0,C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12,4
pos,val,56,POS-C000429,C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1,[M+H]+,107517,107519,265.14344,150,20.0,C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1,7
pos,val,57,POS-C000442,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,[M+H]+,230014,230016,334.1649,91,20.0,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,7
pos,val,58,POS-C000446,C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2O,[M+H]+,346560,346562,360.25332,58,60.0,C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2O,6
pos,val,59,POS-C000449,C=C1CC23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57C(N4C6)[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](O)[C@H]37,[M+H]+,371235,371237,430.22241,8,20.0,C=C1CC23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57C(N4C6)[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](O)[C@H]37,5
pos,val,60,POS-C000455,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1,[M+H]+,463949,463951,339.1373,150,20.0,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,7
pos,val,61,POS-C000461,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3C1OC(C)=O)C2(C)C,[M+H]+,411146,411148,537.28468,122,20.0,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3C1OC(C)=O)C2(C)C,4
pos,val,62,POS-C000469,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3,[M+H]+,422334,422336,951.44315,26,60.0,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3,4
pos,val,63,POS-C000475,C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,14562,14564,280.10403,9,20.0,C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,4
pos,val,64,POS-C000477,C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O,[M+H]+,403881,403883,480.27445,150,30.0,C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O,4
pos,val,65,POS-C000479,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21,[M+H]+,450244,450246,278.12476,10,20.0,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,12
pos,val,66,POS-C000483,C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,[M+H]+,334396,334398,443.14489,150,20.0,C=C1c2c(C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2,12
pos,val,67,POS-C000491,C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,[M+H]+,376050,376052,441.20335,76,20.0,C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,15
pos,val,68,POS-C000497,C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,[M+H]+,376127,376129,457.19826,40,45.0,C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,23
pos,val,69,POS-C000499,C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1,[M+H]+,387093,387095,561.17784,23,45.0,C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1,4
pos,val,70,POS-C000502,C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1,[M+H]+,303920,303922,431.10809,15,45.0,C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1,17
pos,val,71,POS-C000505,C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1,[M+H]+,258154,258156,432.15454,50,60.0,C=CC(=O)N1C[C@H](COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)[C@@H](OC)C1,4
pos,val,72,POS-C000515,C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,[M+H]+,394353,394355,486.2612,8,60.0,C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,5
pos,val,73,POS-C000524,C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1,[M+H]+,413815,413817,691.23093,8,15.0,C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2)cc1,4
pos,val,74,POS-C000528,C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,[M+H]+,157144,157146,369.03455,70,60.0,C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1,4
pos,val,75,POS-C000541,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,[M+H]+,385558,385560,487.19107,97,20.0,C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1,11
pos,val,76,POS-C000551,C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC,[M+H]+,144668,144670,321.09609,31,20.0,C=CC(C)(C)c1c(CCNC)c2c(cc(Br)cc2)[nH]1,4
pos,val,77,POS-C000590,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21,[M+H]+,393161,393163,543.19732,14,30.0,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21,7
pos,val,78,POS-C000591,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1nccc2c1[nH]c1ccccc12,[M+H]+,393239,393241,527.20241,20,30.0,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1c2[nH]c3ccccc3c2ccn1,7
pos,val,79,POS-C000597,C=CCC1=CC(OC)(C(C)Cc2ccc3c(c2)OCO3)C(OC)=CC1=O,[M+H]+,319067,319069,357.16965,46,20.0,C=CCC1=CC(OC)(C(C)Cc2cc3c(cc2)OCO3)C(OC)=CC1=O,4
pos,val,80,POS-C000602,C=CCCC(NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1,[M+H]+,323398,323400,366.22884,10,20.0,C=CCCC(NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1,7
pos,val,81,POS-C000612,C=CCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O,[M+H]+,15928,15930,271.0747,115,20.0,C=CCN(C)c1c(C(=O)O)cc(S(N)(=O)=O)cc1,4
pos,val,82,POS-C000613,C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,[M+H]+,143138,143140,353.11657,37,60.0,C=CCN(CC(=O)O)S(=O)(=O)c1cc2c(cc1)N(C(C)=O)CCC2,4
pos,val,83,POS-C000615,C=CCN(CC=C)S(=O)(=O)c1nc(C(=O)OCC)n2ccccc12,[M+H]+,139273,139275,350.1169,49,60.0,C=CCN(CC=C)S(=O)(=O)c1c2ccccn2c(C(=O)OCC)n1,7
pos,val,84,POS-C000623,C=CCN1CCc2nc(N)sc2CC1,[M+H]+,503127,503129,210.10594,118,20.0,C=CCN1CCc2c(CC1)sc(N)n2,7
pos,val,85,POS-C000625,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1,[M+H]+,474867,474869,340.1768,68,30.0,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,7
pos,val,86,POS-C000627,C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1,[M+H]+,135514,135516,331.12232,34,20.0,C=CCNC(=O)CNC(=O)c1cc(-n2ccnc2SC)ccc1,7
pos,val,87,POS-C000646,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,[M+H]+,47878,47880,252.12303,121,60.0,C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1,12
pos,val,88,POS-C000656,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,[M+H]+,47572,47574,340.12516,150,20.0,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)nc(N)[nH]2,4
pos,val,89,POS-C000660,C=CCn1ccnc1C(=O)O,[M+H]+,433796,433798,153.06585,36,30.0,C=CCn1ccnc1C(=O)O,4
pos,val,90,POS-C000662,C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,[M+H]+,290703,290705,414.15944,113,20.0,C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,17
pos,val,91,POS-C000664,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,[M+H]+,415299,415301,748.27775,8,15.0,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3cc(Cl)ccc3c(OC)cn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,14
pos,val,92,POS-C000665,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,[M+H]+,418163,418165,767.34327,16,30.0,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1,45
pos,val,93,POS-C000667,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1,[M+H]+,380443,380445,539.17592,25,20.0,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1cc(O)c(O)cc1,4
pos,val,94,POS-C000670,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,[M+H]+,495965,495967,499.20749,12,30.0,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,7
pos,val,95,POS-C000671,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,[M+H]+,495955,495957,499.20749,58,20.0,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,7
pos,val,96,POS-C000684,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1,[M+H]+,370705,370707,543.17083,31,20.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1,4
pos,val,97,POS-C000686,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O,[M+H]+,395686,395688,566.2232,89,60.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O,7
pos,val,98,POS-C000693,C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O,[M+H]+,423031,423033,949.50027,76,20.0,C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O,4
pos,val,99,POS-C000701,C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC,[M+H]+,398274,398276,514.2085,28,30.0,C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC,7
pos,val,100,POS-C000709,CC#CCCCC(=O)Nc1c(C(N)=O)n[nH]c1C(C)C,[M+H]+,75737,75739,277.1659,37,15.0,CC#CCCCC(=O)Nc1c(C(C)C)[nH]nc1C(N)=O,4
pos,val,101,POS-C000714,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,[M+H]+,403439,403441,430.27405,31,60.0,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,12
pos,val,102,POS-C000716,CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1,[M+H]+,386304,386306,413.23359,67,60.0,CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)[C@@]32N=C(C)C(N)=N2)cnc1,4
pos,val,103,POS-C000721,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,[M+H]+,556628,556630,989.3649,26,20.0,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,7
pos,val,104,POS-C000728,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O,[M+H]+,425869,425871,991.59886,44,20.0,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O,4
pos,val,105,POS-C000732,CC(=NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,[M+H]+,308493,308495,333.15975,11,20.0,CC(=NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,7
pos,val,106,POS-C000757,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,488714,488716,313.21621,13,60.0,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4
pos,val,107,POS-C000758,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12,[M+H]+,481364,481366,382.09529,17,30.0,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,4
pos,val,108,POS-C000774,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,[M+H]+,527898,527900,309.10561,46,60.0,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,7
pos,val,109,POS-C000779,CC(=O)CSc1nnc2n1N=CN(c1cccc(Cl)c1)C2,[M+H]+,37882,37884,322.05239,108,20.0,CC(=O)CSc1nnc2n1N=CN(c1cccc(Cl)c1)C2,4
pos,val,110,POS-C000807,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,[M+H]+,459426,459428,330.09252,21,15.0,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,4
pos,val,111,POS-C000819,CC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1,[M+H]+,179958,179960,301.15467,72,20.0,CC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1,4
pos,val,112,POS-C000820,CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C,[M+H]+,199638,199640,377.04542,40,20.0,CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C,4
pos,val,113,POS-C000821,CC(=O)N(C[C@@H](O)CN)c1ccc(N2CCOCC2)c(F)c1,[M+H]+,109961,109963,312.1718,82,30.0,CC(=O)N(C[C@@H](O)CN)c1ccc(N2CCOCC2)c(F)c1,7
pos,val,114,POS-C000822,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,[M+H]+,507147,507149,326.02988,74,20.0,CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1,9
pos,val,115,POS-C000826,CC(=O)N(O)CCCCCN1C(=O)CCC1=O,[M+H]+,18479,18481,243.13393,45,60.0,CC(=O)N(O)CCCCCN1C(=O)CCC1=O,4
pos,val,116,POS-C000843,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,[M+H]+,549017,549019,416.2081,85,20.0,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,7
pos,val,117,POS-C000844,CC(=O)N1CC(OCC(=O)O)C1,[M+H]+,431626,431628,174.07608,74,20.0,CC(=O)N1CC(OCC(=O)O)C1,7
pos,val,118,POS-C000855,CC(=O)N1CCC(C(=O)N2CC(n3cccn3)Cc3ccccc32)C1,[M+H]+,259919,259921,339.18155,25,30.0,CC(=O)N1CCC(C(=O)N2CC(n3cccn3)Cc3ccccc32)C1,4
pos,val,119,POS-C000859,CC(=O)N1CCC(C(=O)NC2CCC2)(c2ccccc2)CC1,[M+H]+,230595,230597,301.19105,96,20.0,CC(=O)N1CCC(C(=O)NC2CCC2)(c2ccccc2)CC1,7
pos,val,120,POS-C000873,CC(=O)N1CCC(C)(C(=O)O)C1,[M+H]+,501721,501723,172.09682,92,20.0,CC(=O)N1CCC(C)(C(=O)O)C1,7
pos,val,121,POS-C000885,CC(=O)N1CCC(CNc2ncnc3c2ncn3-c2ccccc2)CC1,[M+H]+,260665,260667,351.19279,17,45.0,CC(=O)N1CCC(CNc2c3ncn(-c4ccccc4)c3ncn2)CC1,7
pos,val,122,POS-C000889,CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1,[M+H]+,133830,133832,337.14706,12,20.0,CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1,4
pos,val,123,POS-C000906,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O,[M+H]+,520557,520559,307.14747,31,20.0,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,7
pos,val,124,POS-C000915,CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1,[M+H]+,52841,52843,303.1373,88,20.0,CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1,4
pos,val,125,POS-C000932,CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21,[M+H]+,202865,202867,363.06616,11,20.0,CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21,7
pos,val,126,POS-C000935,CC(=O)N1CCN(C(=O)C(N)Cc2ccccc2)CC1,[M+H]+,108278,108280,276.17065,35,20.0,CC(=O)N1CCN(C(=O)C(N)Cc2ccccc2)CC1,7
pos,val,127,POS-C000944,CC(=O)N1CCN(C(=O)c2cc(C(C)C)n(-c3nc4ccccc4s3)n2)CC1,[M+H]+,290624,290626,398.16452,42,60.0,CC(=O)N1CCN(C(=O)c2cc(C(C)C)n(-c3nc4ccccc4s3)n2)CC1,7
pos,val,128,POS-C000948,CC(=O)N1CCN(C(=O)c2occ3c2CCC3)CC12CCCCC2,[M+H]+,268409,268411,331.20162,102,20.0,CC(=O)N1CCN(C(=O)c2c3CCCc3co2)CC12CCCCC2,4
pos,val,129,POS-C000953,CC(=O)N1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1,[M+H]+,379600,379602,432.2394,23,20.0,CC(=O)N1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1,7
pos,val,130,POS-C000954,CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(C#N)cc3Cl)CC2)CC1,[M+H]+,321322,321324,416.18478,14,20.0,CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(C#N)cc3Cl)CC2)CC1,7
pos,val,131,POS-C000963,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,[M+H]+,493302,493304,442.22712,58,60.0,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,7
pos,val,132,POS-C000971,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[M+H]+,551033,551035,531.15604,65,45.0,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,10
pos,val,133,POS-C000972,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[M+H]+,551063,551065,531.15604,44,45.0,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,22
pos,val,134,POS-C000981,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,[M+H]+,518268,518270,311.16148,112,60.0,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,7
pos,val,135,POS-C000994,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(C5CCCCC5)CC4)CC3=O)ccc21,[M+H]+,381769,381771,439.27037,12,20.0,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(C5CCCCC5)CC4)CC3=O)ccc21,4
pos,val,136,POS-C001009,CC(=O)N1CCc2ccccc2C1CC(=O)O,[M+H]+,44389,44391,234.11247,90,15.0,CC(=O)N1CCc2ccccc2C1CC(=O)O,4
pos,val,137,POS-C001014,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O,[M+H]+,431647,431649,174.07608,25,15.0,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O,4
pos,val,138,POS-C001017,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C,[M+H]+,179542,179544,362.16229,39,60.0,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1c(C)n(Cc2ccccc2F)nn1,9
pos,val,139,POS-C001019,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,[M+H]+,431664,431666,174.07608,36,20.0,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,9
pos,val,140,POS-C001039,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,[M+H]+,427831,427833,237.01106,16,30.0,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,9
pos,val,141,POS-C001040,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,[M+H]+,498481,498483,660.41782,31,20.0,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,7
pos,val,142,POS-C001043,CC(=O)NC(C(=O)O)c1ccc(F)c(C)c1,[M+H]+,12877,12879,226.0874,44,20.0,CC(=O)NC(C(=O)O)c1cc(C)c(F)cc1,4
pos,val,143,POS-C001048,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1,[M+H]+,449331,449333,276.0842,29,20.0,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,7
pos,val,144,POS-C001051,CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O,[M+H]+,33254,33256,244.15433,36,20.0,CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O,4
pos,val,145,POS-C001055,CC(=O)NC(CC(=O)NC1CCCC1)c1c(F)cccc1F,[M+H]+,141549,141551,311.15656,35,20.0,CC(=O)NC(CC(=O)NC1CCCC1)c1c(F)cccc1F,7
pos,val,146,POS-C001056,CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O,[M+H]+,79599,79601,332.18161,31,20.0,CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O,4
pos,val,147,POS-C001057,CC(=O)NC(CC(C)C)C(=O)O,[M+H]+,502084,502086,174.11247,16,20.0,CC(=O)NC(CC(C)C)C(=O)O,3
pos,val,148,POS-C001064,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1,[M+H]+,218873,218875,357.13797,150,20.0,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1,7
pos,val,149,POS-C001084,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O,[M+H]+,418550,418552,676.44191,73,20.0,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O,7
pos,val,150,POS-C001089,CC(=O)NC1CCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,[M+H]+,267268,267270,360.19178,14,15.0,CC(=O)NC1CCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,4
pos,val,151,POS-C001093,CC(=O)NC1CCCN(C(=O)CN2CCCN(c3ccccc3)CC2)C1,[M+H]+,301070,301072,359.24415,53,60.0,CC(=O)NC1CCCN(C(=O)CN2CCCN(c3ccccc3)CC2)C1,4
pos,val,152,POS-C001095,CC(=O)NC1CCCN(C(C(=O)O)c2ccccc2)C1,[M+H]+,105840,105842,277.15467,57,30.0,CC(=O)NC1CCCN(C(C(=O)O)c2ccccc2)C1,4
pos,val,153,POS-C001100,CC(=O)NCC(=O)N(C)Cc1cccnc1Oc1ccccc1,[M+H]+,175873,175875,314.14992,22,60.0,CC(=O)NCC(=O)N(C)Cc1cccnc1Oc1ccccc1,4
pos,val,154,POS-C001103,CC(=O)NCC(=O)N1CCC(Oc2ncc(Br)cn2)C1,[M+H]+,27310,27312,343.04003,4,20.0,CC(=O)NCC(=O)N1CCC(Oc2ncc(Br)cn2)C1,0
pos,val,155,POS-C001105,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,[M+H]+,102495,102497,343.11223,13,15.0,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,4
pos,val,156,POS-C001128,CC(=O)NCCCCCN,[M+H]+,432060,432062,145.13354,36,30.0,CC(=O)NCCCCCN,7
pos,val,157,POS-C001133,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,[M+H]+,79574,79576,316.16894,21,60.0,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,7
pos,val,158,POS-C001134,CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,[M+H]+,387900,387902,450.23873,37,20.0,CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,4
pos,val,159,POS-C001135,CC(=O)NCCCS(=O)(=O)O,[M+H]+,426939,426941,182.04815,20,15.0,CC(=O)NCCCS(=O)(=O)O,4
pos,val,160,POS-C001137,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,[M+H]+,206440,206442,329.11184,142,20.0,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,4
pos,val,161,POS-C001140,CC(=O)NCCc1ccc(O)cc1,[M+H]+,3760,3762,180.1019,14,15.0,CC(=O)NCCc1ccc(O)cc1,9
pos,val,162,POS-C001141,CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1,[M+H]+,154168,154170,359.14576,19,15.0,CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1,4
pos,val,163,POS-C001158,CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1,[M+H]+,93391,93393,305.09544,59,20.0,CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1,4
pos,val,164,POS-C001166,CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C,[M+H]+,346598,346600,392.24315,7,15.0,CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C,7
pos,val,165,POS-C001173,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,[M+H]+,226401,226403,355.1877,20,60.0,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,7
pos,val,166,POS-C001177,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,[M+H]+,436420,436422,217.12952,47,20.0,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,4
pos,val,167,POS-C001187,CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,[M+H]+,382841,382843,485.3347,28,45.0,CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,4
pos,val,168,POS-C001199,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)C(O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[M+H]+,424536,424538,954.54208,15,60.0,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)C(O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,4
pos,val,169,POS-C001202,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5O)CC[C@]34C)C2(C)C)O[C@H](COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)[C@@H](O)[C@@H]1O,[M+H]+,426206,426208,1084.60507,13,15.0,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5O)CC[C@]34C)C2(C)C)O[C@H](COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)[C@@H](O)[C@@H]1O,7
pos,val,170,POS-C001207,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,[M+H]+,524950,524952,345.13797,29,60.0,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,7
pos,val,171,POS-C001209,CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2ccc3c(c2)OCO3)c1C,[M+H]+,317955,317957,385.1758,150,20.0,CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2cc3c(cc2)OCO3)c1C,4
pos,val,172,POS-C001216,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,[M+H]+,444218,444220,557.75546,4,60.0,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,3
pos,val,173,POS-C001219,CC(=O)Nc1cc(C(=O)N2CCC(CCN3CCOCC3)CC2)ccc1F,[M+H]+,298670,298672,378.21875,11,60.0,CC(=O)Nc1c(F)ccc(C(=O)N2CCC(CCN3CCOCC3)CC2)c1,7
pos,val,174,POS-C001232,CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C,[M+H]+,145940,145942,352.13255,87,20.0,CC(=O)Nc1c(C)ccc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)c1,7
pos,val,175,POS-C001237,CC(=O)Nc1ccc(-c2cn3ccc4ccccc4c3n2)cc1,[M+H]+,240152,240154,302.12879,150,20.0,CC(=O)Nc1ccc(-c2cn3ccc4ccccc4c3n2)cc1,5
pos,val,176,POS-C001245,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,[M+H]+,380657,380659,422.24382,3,30.0,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,1
pos,val,177,POS-C001248,CC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1Cl,[M+H]+,178582,178584,350.1266,95,20.0,CC(=O)Nc1c(Cl)cc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1,4
pos,val,178,POS-C001259,CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1,[M+H]+,87649,87651,288.11428,51,45.0,CC(=O)Nc1ccc(C(=O)Nc2c(N)cc(F)cc2)cc1,4
pos,val,179,POS-C001261,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,[M+H]+,225838,225840,343.17647,23,60.0,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,7
pos,val,180,POS-C001264,CC(=O)Nc1ccc(C)c(C(=O)O)c1,[M+H]+,2073,2075,194.08117,25,20.0,CC(=O)Nc1cc(C(=O)O)c(C)cc1,4
pos,val,181,POS-C001289,CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1,[M+H]+,96865,96867,320.10634,15,20.0,CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1,7
pos,val,182,POS-C001299,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,[M+H]+,289669,289671,370.15837,32,60.0,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,4
pos,val,183,POS-C001301,CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,[M+H]+,221270,221272,328.16557,8,60.0,CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,4
pos,val,184,POS-C001302,CC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,[M+H]+,308439,308441,317.16484,27,20.0,CC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,4
pos,val,185,POS-C001311,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,[M+H]+,464966,464968,308.19687,29,60.0,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,7
pos,val,186,POS-C001327,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,[M+H]+,305532,305534,395.106,26,30.0,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,7
pos,val,187,POS-C001341,CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1,[M+H]+,251273,251275,471.06551,88,20.0,CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1,4
pos,val,188,POS-C001351,CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1,[M+H]+,217277,217279,329.13182,21,20.0,CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1,4
pos,val,189,POS-C001353,CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1,[M+H]+,368998,369000,437.21833,150,20.0,CC(=O)Nc1cc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)ccc1,4
pos,val,190,POS-C001354,CC(=O)Nc1cccc(NC(=O)CN2Cc3cn[nH]c3C(C)C2)c1,[M+H]+,184590,184592,328.1768,29,60.0,CC(=O)Nc1cc(NC(=O)CN2Cc3c([nH]nc3)C(C)C2)ccc1,7
pos,val,191,POS-C001361,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,[M+H]+,305473,305475,347.13902,14,60.0,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,7
pos,val,192,POS-C001381,CC(=O)Nc1cnn(C2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1,[M+H]+,149842,149844,331.1877,9,20.0,CC(=O)Nc1cnn(C2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1,7
pos,val,193,POS-C001389,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,[M+H]+,539655,539657,434.12027,6,20.0,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,7
pos,val,194,POS-C001403,CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc(I)c1,[M+H]+,200247,200249,460.0265,54,20.0,CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cc(I)ccc1,7
pos,val,195,POS-C001406,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,[M+H]+,538343,538345,418.12313,30,15.0,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,4
pos,val,196,POS-C001413,CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccccc2F)CC1,[M+H]+,186435,186437,340.13772,30,20.0,CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccccc2F)CC1,7
pos,val,197,POS-C001415,CC(=O)OC(C)(C)C(=O)NCC1(c2ccsc2)CCOCC1,[M+H]+,152075,152077,326.14205,148,20.0,CC(=O)OC(C)(C)C(=O)NCC1(c2ccsc2)CCOCC1,4
pos,val,198,POS-C001416,CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1,[M+H]+,154894,154896,313.21218,8,30.0,CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1,7
pos,val,199,POS-C001417,CC(=O)OC(C)(C)C(=O)NCCc1ccc(-c2cccs2)s1,[M+H]+,140849,140851,338.08791,27,15.0,CC(=O)OC(C)(C)C(=O)NCCc1ccc(-c2cccs2)s1,4
pos,val,200,POS-C001422,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,[M+H]+,483277,483279,339.17032,82,20.0,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,7
pos,val,201,POS-C001432,CC(=O)OC1C(OC2C(C)OC(Oc3cc(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3C(=O)CCc3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,[M+H]+,424451,424453,1033.35473,21,20.0,CC(=O)OC1C(OC2C(C)OC(Oc3c(C(=O)CCc4ccc(O)cc4)c(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,4
pos,val,202,POS-C001439,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1O,[M+H]+,381610,381612,444.23806,46,20.0,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4C(=O)NCc4c2O3)C(C)(C)C1O,4
pos,val,203,POS-C001449,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[M+H]+,548040,548042,403.21151,104,60.0,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,12
pos,val,204,POS-C001453,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,[M+H]+,370974,370976,435.21774,52,20.0,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,12
pos,val,205,POS-C001454,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,[M+H]+,388046,388048,495.21889,26,15.0,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,4
pos,val,206,POS-C001465,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,[M+H]+,168297,168299,424.06315,107,60.0,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,12
pos,val,207,POS-C001479,CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,420798,420800,931.34416,49,20.0,CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4
pos,val,208,POS-C001480,CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,426228,426230,1121.61022,26,15.0,CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,7
pos,val,209,POS-C001489,CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C,[M+H]+,396773,396775,508.29049,83,15.0,CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C,4
pos,val,210,POS-C001494,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,[M+H]+,411397,411399,571.29016,31,30.0,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,7
pos,val,211,POS-C001502,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,[M+H]+,497517,497519,451.2479,22,20.0,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,4
pos,val,212,POS-C001509,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,[M+H]+,556442,556444,827.47875,39,60.0,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,7
pos,val,213,POS-C001528,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[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](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,[M+H]+,428131,428133,1283.62665,28,20.0,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[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](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,7
pos,val,214,POS-C001541,CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3,[M+H]+,389655,389657,479.26394,5,30.0,CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3,3
pos,val,215,POS-C001544,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,[M+H]+,556448,556450,827.47875,24,15.0,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,4
pos,val,216,POS-C001556,CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,[M+H]+,119442,119444,328.0928,16,60.0,CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,4
pos,val,217,POS-C001579,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,[M+H]+,316637,316639,386.14205,63,20.0,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,15
pos,val,218,POS-C001592,CC(=O)c1c(C)c(C(=O)c2ccc(Cl)cc2)n2ccccc12,[M+H]+,199883,199885,312.07858,13,20.0,CC(=O)c1c(C)c(C(=O)c2ccc(Cl)cc2)n2ccccc12,7
pos,val,219,POS-C001602,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,[M+H]+,93924,93926,337.08527,121,20.0,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,4
pos,val,220,POS-C001607,CC(=O)c1c[nH]c2ccccc12,[M+H]+,9605,9607,160.07569,29,20.0,CC(=O)c1c[nH]c2ccccc12,4
pos,val,221,POS-C001608,CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1,[M+H]+,243056,243058,397.11743,83,20.0,CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1,7
pos,val,222,POS-C001617,CC(=O)c1ccc(CCNC(=O)NCc2ccc(Cl)cc2)s1,[M+H]+,129558,129560,337.0772,56,20.0,CC(=O)c1ccc(CCNC(=O)NCc2ccc(Cl)cc2)s1,4
pos,val,223,POS-C001630,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,[M+H]+,515967,515969,331.0747,19,60.0,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,4
pos,val,224,POS-C001638,CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1,[M+H]+,334124,334126,395.14239,19,45.0,CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1,7
pos,val,225,POS-C001644,CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1,[M+H]+,315783,315785,398.15329,62,60.0,CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1,7
pos,val,226,POS-C001648,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,[M+H]+,358685,358687,412.20532,39,45.0,CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1,12
pos,val,227,POS-C001652,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1,[M+H]+,513397,513399,273.12337,150,20.0,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,4
pos,val,228,POS-C001653,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1,[M+H]+,492463,492465,488.13084,109,60.0,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,5
pos,val,229,POS-C001656,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,[M+H]+,468895,468897,302.13868,150,20.0,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,4
pos,val,230,POS-C001660,CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,[M+H]+,262223,262225,342.18122,48,60.0,CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,7
pos,val,231,POS-C001666,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,[M+H]+,253152,253154,341.14958,41,20.0,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,4
pos,val,232,POS-C001672,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,[M+H]+,541856,541858,409.17828,51,20.0,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,6
pos,val,233,POS-C001673,CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)CC2)c1,[M+H]+,100987,100989,335.11724,14,30.0,CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)CC2)c1,4
pos,val,234,POS-C001675,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1,[M+H]+,543731,543733,405.18425,49,20.0,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,4
pos,val,235,POS-C001676,CC(=O)c1ccccc1N,[M+H]+,558943,558945,136.07569,17,30.0,CC(=O)c1ccccc1N,4
pos,val,236,POS-C001682,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,[M+H]+,265766,265768,389.18195,29,15.0,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,4
pos,val,237,POS-C001684,CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C,[M+H]+,403475,403477,554.25286,25,20.0,CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3cc(Cl)c(OC(C)C)cc3)cc2)cn1C,4
pos,val,238,POS-C001685,CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccco1,[M+H]+,116356,116358,315.0531,7,20.0,CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccco1,4
pos,val,239,POS-C001688,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(C)cc1,[M+H]+,241527,241529,305.12845,10,20.0,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(C)cc1,7
pos,val,240,POS-C001692,CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1,[M+H]+,56580,56582,410.97711,53,30.0,CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1,4
pos,val,241,POS-C001694,CC(=O)c1nnc(-c2oc3ccccc3c2C)n1Nc1ccccc1,[M+H]+,242061,242063,333.1346,9,20.0,CC(=O)c1nnc(-c2oc3ccccc3c2C)n1Nc1ccccc1,4
pos,val,242,POS-C001704,CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1,[M+H]+,114617,114619,284.18563,27,15.0,CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1,4
pos,val,243,POS-C001715,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,[M+H]+,30336,30338,252.13427,42,30.0,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,4
pos,val,244,POS-C001731,CC(C(=O)N1Cc2ccccc2C1)n1nc(C(F)(F)F)ccc1=O,[M+H]+,120445,120447,338.11109,16,15.0,CC(C(=O)N1Cc2ccccc2C1)n1nc(C(F)(F)F)ccc1=O,7
pos,val,245,POS-C001737,CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,[M+H]+,268385,268387,331.20162,91,60.0,CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,7
pos,val,246,POS-C001739,CC(C(=O)NC1CCCc2ccccc21)n1nc2c(cc1=O)CCC2,[M+H]+,289633,289635,338.1863,22,60.0,CC(C(=O)NC1CCCc2ccccc21)n1nc2c(cc1=O)CCC2,4
pos,val,247,POS-C001746,CC(C(=O)NCCC1CCCC1)n1cc(Br)cn1,[M+H]+,50860,50862,314.08625,26,60.0,CC(C(=O)NCCC1CCCC1)n1cc(Br)cn1,4
pos,val,248,POS-C001749,CC(C(=O)NCCc1cccs1)n1nc(C2CC2)ccc1=O,[M+H]+,138249,138251,318.12707,20,20.0,CC(C(=O)NCCc1cccs1)n1nc(C2CC2)ccc1=O,4
pos,val,249,POS-C001761,CC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCn2ccnc21,[M+H]+,60298,60300,325.06174,13,60.0,CC(C(=O)Nc1c(Cl)ccc(Cl)c1)N1CCn2ccnc12,23
pos,val,250,POS-C001767,CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1,[M+H]+,146028,146030,336.1554,11,20.0,CC(C(=O)Nc1cc2c(cc1)OCO2)N1CCCC(O)(C(N)=O)C1,4
pos,val,251,POS-C001775,CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1,[M+H]+,105220,105222,326.1266,17,20.0,CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1,7
pos,val,252,POS-C001783,CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O,[M+H]+,36799,36801,329.0856,17,20.0,CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O,7
pos,val,253,POS-C001796,CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1,[M+H]+,28895,28897,270.10038,64,20.0,CC(C(=O)O)N1CCN(c2ncc(Cl)cc2)CC1,7
pos,val,254,POS-C001798,CC(C(=O)O)N1CCc2ccccc21,[M+H]+,14692,14694,192.1019,32,60.0,CC(C(=O)O)N1CCc2ccccc21,4
pos,val,255,POS-C001801,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,[M+H]+,163002,163004,282.11247,90,20.0,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,4
pos,val,256,POS-C001802,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,[M+H]+,160483,160485,299.07364,29,20.0,CC(C(=O)O)c1cc2c(cc1)Sc1ccccc1C(=O)C2,4
pos,val,257,POS-C001805,CC(C(=O)O)c1ccnn1C,[M+H]+,557792,557794,155.0815,23,30.0,CC(C(=O)O)c1ccnn1C,7
pos,val,258,POS-C001811,CC(C(=O)O)n1ccc(C2CC2)n1,[M+H]+,441020,441022,181.09715,16,20.0,CC(C(=O)O)n1ccc(C2CC2)n1,7
pos,val,259,POS-C001819,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,[M+H]+,550104,550106,450.11028,22,60.0,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,4
pos,val,260,POS-C001836,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,[M+H]+,331205,331207,470.14976,36,20.0,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,23
pos,val,261,POS-C001862,CC(C)(C)/[N+]([O-])=C/c1ccccc1,[M+H]+,504642,504644,178.12264,42,20.0,CC(C)(C)/[N+]([O-])=C/c1ccccc1,4
pos,val,262,POS-C001866,CC(C)(C)C(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1,[M+H]+,321000,321002,340.19072,27,20.0,CC(C)(C)C(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1,4
pos,val,263,POS-C001868,CC(C)(C)C(=O)COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,[M+H]+,308773,308775,365.14958,12,45.0,CC(C)(C)C(=O)COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,4
pos,val,264,POS-C001871,CC(C)(C)C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2,[M+H]+,109847,109849,340.1019,18,20.0,CC(C)(C)C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2,7
pos,val,265,POS-C001880,CC(C)(C)C(=O)N1CCCC(C(=O)O)C1,[M+H]+,18908,18910,214.14377,17,20.0,CC(C)(C)C(=O)N1CCCC(C(=O)O)C1,7
pos,val,266,POS-C001897,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,[M+H]+,114755,114757,299.19653,10,15.0,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,4
pos,val,267,POS-C001900,CC(C)(C)C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,[M+H]+,143095,143097,321.1445,23,30.0,CC(C)(C)C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,7
pos,val,268,POS-C001912,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,[M+H]+,467467,467469,329.11636,9,20.0,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,4
pos,val,269,POS-C001945,CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,[M+H]+,403493,403495,564.26798,125,20.0,CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,7
pos,val,270,POS-C001950,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,[M+H]+,531416,531418,333.16312,29,20.0,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,4
pos,val,271,POS-C001954,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,[M+H]+,475229,475231,331.14747,33,30.0,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,4
pos,val,272,POS-C001961,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,[M+H]+,147163,147165,276.15942,32,20.0,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,4
pos,val,273,POS-C001962,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,[M+H]+,18900,18902,214.14377,46,30.0,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,7
pos,val,274,POS-C001970,CC(C)(C)CC(C)(C)NC(=O)c1ncoc1C1CC1,[M+H]+,113502,113504,265.19105,37,20.0,CC(C)(C)CC(C)(C)NC(=O)c1c(C2CC2)ocn1,4
pos,val,275,POS-C001972,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,[M+H]+,106047,106049,325.12165,20,30.0,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,4
pos,val,276,POS-C001979,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cn1,[M+H]+,29324,29326,237.12337,24,20.0,CC(C)(C)CNC(=O)c1ncc(C(=O)O)cc1,7
pos,val,277,POS-C001983,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,[M+H]+,549731,549733,378.25399,68,60.0,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,5
pos,val,278,POS-C001991,CC(C)(C)N1CC(C(=O)O)CC1=O,[M+H]+,443050,443052,186.11247,80,20.0,CC(C)(C)N1CC(C(=O)O)CC1=O,4
pos,val,279,POS-C002012,CC(C)(C)NC(=O)C1CCN(c2nc3c(F)cc(F)cc3s2)C1,[M+H]+,137222,137224,340.12897,137,20.0,CC(C)(C)NC(=O)C1CCN(c2nc3c(F)cc(F)cc3s2)C1,7
pos,val,280,POS-C002018,CC(C)(C)NC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl,[M+H]+,46445,46447,338.0379,38,20.0,CC(C)(C)NC(=O)CCS(=O)(=O)c1c(Cl)ccc(Cl)c1,4
pos,val,281,POS-C002021,CC(C)(C)NC(=O)CN1CCN(c2nsc3ccccc23)CC1,[M+H]+,193442,193444,333.17436,6,20.0,CC(C)(C)NC(=O)CN1CCN(c2nsc3ccccc23)CC1,7
pos,val,282,POS-C002024,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,[M+H]+,531458,531460,333.16312,57,20.0,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,4
pos,val,283,POS-C002027,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,[M+H]+,143506,143508,333.13797,26,20.0,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,9
pos,val,284,POS-C002033,CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1,[M+H]+,154324,154326,339.18492,38,60.0,CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1,4
pos,val,285,POS-C002036,CC(C)(C)NC(=O)N1CCC(c2nnc(-c3ccco3)o2)CC1,[M+H]+,149463,149465,319.17647,150,15.0,CC(C)(C)NC(=O)N1CCC(c2nnc(-c3ccco3)o2)CC1,4
pos,val,286,POS-C002038,CC(C)(C)NC(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1,[M+H]+,191319,191321,330.19245,16,15.0,CC(C)(C)NC(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1,9
pos,val,287,POS-C002049,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,[M+H]+,416123,416125,614.37008,11,20.0,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,15
pos,val,288,POS-C002053,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,360976,360978,373.28495,73,20.0,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,11
pos,val,289,POS-C002067,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,[M+H]+,32393,32395,226.14377,58,60.0,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,12
pos,val,290,POS-C002076,CC(C)(C)NCc1cc(Br)ccc1OCc1cccs1,[M+H]+,141136,141138,354.05217,33,30.0,CC(C)(C)NCc1c(OCc2cccs2)ccc(Br)c1,7
pos,val,291,POS-C002082,CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCN1,[M+H]+,79899,79901,287.19653,42,20.0,CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCN1,4
pos,val,292,POS-C002092,CC(C)(C)OC(=O)N1CC(CCN2CCOCC2)C1,[M+H]+,79871,79873,271.20162,11,20.0,CC(C)(C)OC(=O)N1CC(CCN2CCOCC2)C1,7
pos,val,293,POS-C002098,CC(C)(C)OC(=O)N1CC(Sc2ccccn2)C1,[M+H]+,48790,48792,267.11617,15,20.0,CC(C)(C)OC(=O)N1CC(Sc2ccccn2)C1,4
pos,val,294,POS-C002107,CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1,[M+H]+,380658,380660,422.24382,70,20.0,CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1,15
pos,val,295,POS-C002116,CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1,[M+H]+,76472,76474,313.14258,31,30.0,CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1,7
pos,val,296,POS-C002121,CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3s2)CC1,[M+H]+,186620,186622,319.14747,150,15.0,CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3s2)CC1,4
pos,val,297,POS-C002132,CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncccc1C2=O,[M+H]+,186844,186846,303.17032,16,20.0,CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncccc1C2=O,4
pos,val,298,POS-C002138,CC(C)(C)OC(=O)N1CCC2(CCCNC2=O)CC1,[M+H]+,79079,79081,269.18597,5,15.0,CC(C)(C)OC(=O)N1CCC2(CCCNC2=O)CC1,4
pos,val,299,POS-C002147,CC(C)(C)OC(=O)N1CCCC(COc2cc(C(N)=O)ccn2)C1,[M+H]+,194707,194709,336.19178,31,20.0,CC(C)(C)OC(=O)N1CCCC(COc2cc(C(N)=O)ccn2)C1,4
pos,val,300,POS-C002151,CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1,[M+H]+,266980,266982,328.20195,59,60.0,CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1,7
pos,val,301,POS-C002172,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,[M+H]+,113670,113672,313.1758,12,60.0,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,4
pos,val,302,POS-C002173,CC(C)(C)OC(=O)N1CCC[C@H]1Cc1nnc(-c2ccccc2)o1,[M+H]+,228377,228379,330.18122,26,60.0,CC(C)(C)OC(=O)N1CCC[C@H]1Cc1nnc(-c2ccccc2)o1,4
pos,val,303,POS-C002176,CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1,[M+H]+,386166,386168,532.21662,9,20.0,CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1,4
pos,val,304,POS-C002214,CC(C)(C)OC(=O)N1CCn2c(Br)nnc2C1,[M+H]+,4821,4823,303.04511,24,15.0,CC(C)(C)OC(=O)N1CCn2c(Br)nnc2C1,4
pos,val,305,POS-C002216,CC(C)(C)OC(=O)N1CCn2cnc(Br)c2C1,[M+H]+,17057,17059,302.04987,62,20.0,CC(C)(C)OC(=O)N1CCn2cnc(Br)c2C1,4
pos,val,306,POS-C002222,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1,[M+H]+,231349,231351,333.18088,10,60.0,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1,7
pos,val,307,POS-C002224,CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1,[M+H]+,33309,33311,227.1754,13,15.0,CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1,4
pos,val,308,POS-C002233,CC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1,[M+H]+,359577,359579,382.2489,27,60.0,CC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1,7
pos,val,309,POS-C002240,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,[M+H]+,521027,521029,277.19105,92,20.0,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,7
pos,val,310,POS-C002245,CC(C)(C)OC(=O)NCC(=O)N1CCC(n2cnc3ccccc32)C1,[M+H]+,231829,231831,345.19212,18,20.0,CC(C)(C)OC(=O)NCC(=O)N1CCC(n2cnc3ccccc32)C1,4
pos,val,311,POS-C002246,CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1,[M+H]+,511778,511780,272.18563,13,20.0,CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1,0
pos,val,312,POS-C002247,CC(C)(C)OC(=O)NCC12CCC(N)(CC1)CC2,[M+H]+,79796,79798,255.2067,10,20.0,CC(C)(C)OC(=O)NCC12CCC(N)(CC1)CC2,7
pos,val,313,POS-C002257,CC(C)(C)OC(=O)NCCSSc1ccccn1,[M+H]+,31308,31310,287.08825,20,15.0,CC(C)(C)OC(=O)NCCSSc1ccccn1,4
pos,val,314,POS-C002263,CC(C)(C)OC(=O)NCc1nnc2cc(C(F)(F)F)ccn12,[M+H]+,43217,43219,317.12199,13,60.0,CC(C)(C)OC(=O)NCc1nnc2cc(C(F)(F)F)ccn12,7
pos,val,315,POS-C002268,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1,[M+H]+,344427,344429,416.218,46,60.0,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1,4
pos,val,316,POS-C002273,CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(F)(F)F)C1,[M+H]+,18680,18682,269.14714,14,20.0,CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(F)(F)F)C1,4
pos,val,317,POS-C002275,CC(C)(C)OC(=O)N[C@H](CO)CC1CCNC1=O,[M+H]+,33400,33402,259.16523,14,20.0,CC(C)(C)OC(=O)N[C@H](CO)CC1CCNC1=O,4
pos,val,318,POS-C002277,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,[M+H]+,536619,536621,349.21218,22,20.0,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,4
pos,val,319,POS-C002279,CC(C)(C)OC(=O)Nc1cc(Br)c(NC[C@@H](O)COCc2ccccc2)cc1F,[M+H]+,321233,321235,469.11327,9,60.0,CC(C)(C)OC(=O)Nc1cc(Br)c(NC[C@@H](O)COCc2ccccc2)cc1F,15
pos,val,320,POS-C002283,CC(C)(C)OC(=O)Nc1ccc(Cl)cc1N1CCOCC1,[M+H]+,107741,107743,313.13135,25,30.0,CC(C)(C)OC(=O)Nc1ccc(Cl)cc1N1CCOCC1,4
pos,val,321,POS-C002291,CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1,[M+H]+,403229,403231,475.25913,76,20.0,CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(CCc2ccc(O)cc2)c(N)cc1,4
pos,val,322,POS-C002292,CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,[M+H]+,94497,94499,329.13566,27,20.0,CC(C)(C)OC(=O)c1cnc(-n2[nH]cc(-n3ccnn3)c2=O)cc1,4
pos,val,323,POS-C002293,CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21,[M+H]+,408608,408610,527.21766,9,20.0,CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21,4
pos,val,324,POS-C002296,CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O,[M+H]+,371952,371954,432.22031,12,15.0,CC(C)(C)Oc1c(O)ccc(CCC(C)(C)N2Cc3c(cc(S(C)(=O)=O)cc3)C2)c1,4
pos,val,325,POS-C002298,CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1,[M+H]+,321126,321128,372.18055,5,30.0,CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1,4
pos,val,326,POS-C002300,CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1,[M+H]+,52221,52223,332.12747,98,20.0,CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1,4
pos,val,327,POS-C002301,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,[M+H]+,470861,470863,408.15632,22,30.0,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,4
pos,val,328,POS-C002305,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O,[M+H]+,316068,316070,539.08185,45,20.0,CC(C)(C)S(=O)(=O)c1c(OCCOP(=O)(O)O)cc2ncnc(Nc3cc4c(cc3)scn4)c2c1,4
pos,val,329,POS-C002308,CC(C)(C)SCc1nnc2sc(-c3cccnc3)nn12,[M+H]+,43950,43952,306.08416,37,60.0,CC(C)(C)SCc1nnc2sc(-c3cccnc3)nn12,7
pos,val,330,POS-C002317,CC(C)(C)[S@+]([O-])N1CCC[C@H]1c1cncc(Br)c1,[M+H]+,49788,49790,331.04742,35,20.0,CC(C)(C)[S@+]([O-])N1CCC[C@H]1c1cncc(Br)c1,7
pos,val,331,POS-C002320,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,[M+H]+,253908,253910,337.1659,62,45.0,CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1,4
pos,val,332,POS-C002322,CC(C)(C)c1[nH]ncc1C(=O)N1CCN(c2ncnc3sccc23)CC1,[M+H]+,226492,226494,371.16486,6,20.0,CC(C)(C)c1c(C(=O)N2CCN(c3c4ccsc4ncn3)CC2)cn[nH]1,7
pos,val,333,POS-C002329,CC(C)(C)c1cc(C(=O)NC2CCCCC2)nc2ccnn12,[M+H]+,193228,193230,301.20229,74,20.0,CC(C)(C)c1cc(C(=O)NC2CCCCC2)nc2ccnn12,4
pos,val,334,POS-C002334,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,[M+H]+,368687,368689,393.21727,17,20.0,CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1,15
pos,val,335,POS-C002343,CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1,[M+H]+,177431,177433,326.16115,45,60.0,CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1,7
pos,val,336,POS-C002347,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1,[M+H]+,464614,464616,289.20229,67,20.0,CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1,5
pos,val,337,POS-C002350,CC(C)(C)c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1,[M+H]+,165552,165554,325.11176,149,20.0,CC(C)(C)c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1,7
pos,val,338,POS-C002355,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)COc3ccc4ccccc4c3)CC2)n1,[M+H]+,379550,379552,420.22817,18,20.0,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)COc3ccc4ccccc4c3)CC2)n1,7
pos,val,339,POS-C002356,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)c3cccc4[nH]ccc34)CC2)n1,[M+H]+,341091,341093,379.21285,21,20.0,CC(C)(C)c1nn(C2CCN(C(=O)c3c4cc[nH]c4ccc3)CC2)c(=O)cc1,4
pos,val,340,POS-C002368,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1,[M+H]+,221788,221790,328.14781,10,30.0,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1,7
pos,val,341,POS-C002372,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,[M+H]+,539727,539729,346.15683,23,60.0,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,4
pos,val,342,POS-C002397,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,[M+H]+,485209,485211,345.26489,41,60.0,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,5
pos,val,343,POS-C002419,CC(C)(C)c1ccc(OCC2CCN(C(=O)C3CC=CC3)C2)nn1,[M+H]+,270194,270196,330.2176,19,60.0,CC(C)(C)c1ccc(OCC2CCN(C(=O)C3CC=CC3)C2)nn1,7
pos,val,344,POS-C002434,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,[M+H]+,399606,399608,492.23154,5,30.0,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,7
pos,val,345,POS-C002448,CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(C(N)=NC#N)n2)c1,[M+H]+,295321,295323,336.21827,30,45.0,CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(C(N)=NC#N)n2)c1,7
pos,val,346,POS-C002457,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ccncc2Cl)nn1,[M+H]+,230193,230195,346.1793,92,20.0,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ccncc2Cl)nn1,7
pos,val,347,POS-C002478,CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1,[M+H]+,30572,30574,316.06065,15,15.0,CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1,9
pos,val,348,POS-C002481,CC(C)(C)c1csc(SCC(=O)Nc2cccc3nsnc23)n1,[M+H]+,94386,94388,365.0559,48,20.0,CC(C)(C)c1csc(SCC(=O)Nc2cccc3nsnc23)n1,7
pos,val,349,POS-C002485,CC(C)(C)c1nc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cs1,[M+H]+,220846,220848,344.14272,11,20.0,CC(C)(C)c1nc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cs1,4
pos,val,350,POS-C002487,CC(C)(C)c1nc(CC(=O)Nc2nc(CN3CCOCC3)cs2)cs1,[M+H]+,193283,193285,381.14134,6,30.0,CC(C)(C)c1nc(CC(=O)Nc2nc(CN3CCOCC3)cs2)cs1,7
pos,val,351,POS-C002502,CC(C)(C)c1nc2ccccc2n1C1CN(c2nccn3nccc23)C1,[M+H]+,288041,288043,347.19787,3,20.0,CC(C)(C)c1nc2ccccc2n1C1CN(c2nccn3nccc23)C1,7
pos,val,352,POS-C002504,CC(C)(C)c1ncc(C(=O)O)o1,[M+H]+,435559,435561,170.08117,55,20.0,CC(C)(C)c1ncc(C(=O)O)o1,7
pos,val,353,POS-C002507,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,[M+H]+,51410,51412,265.1659,150,20.0,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,7
pos,val,354,POS-C002510,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,[M+H]+,267681,267683,356.2081,70,20.0,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,4
pos,val,355,POS-C002520,CC(C)(C)c1nnc2ccc(C(=O)O)cn12,[M+H]+,14441,14443,220.10805,46,45.0,CC(C)(C)c1nnc2ccc(C(=O)O)cn12,7
pos,val,356,POS-C002521,CC(C)(C)c1nnc2sc(-c3cccc4ccccc34)nn12,[M+H]+,165630,165632,309.11684,137,20.0,CC(C)(C)c1nnc2sc(-c3cccc4ccccc34)nn12,4
pos,val,357,POS-C002528,CC(C)(C)c1nsc(NC(=O)NCc2cccnc2)n1,[M+H]+,47602,47604,292.12266,33,60.0,CC(C)(C)c1nsc(NC(=O)NCc2cnccc2)n1,7
pos,val,358,POS-C002531,CC(C)(C)c1nsc(NCC2(O)CCCC2)n1,[M+H]+,33081,33083,256.14781,104,20.0,CC(C)(C)c1nsc(NCC2(O)CCCC2)n1,7
pos,val,359,POS-C002545,CC(C)(C)n1cc(NC(=O)C2CCCN(CC(F)(F)F)C2)cn1,[M+H]+,112104,112106,333.18967,26,60.0,CC(C)(C)n1cc(NC(=O)C2CCCN(CC(F)(F)F)C2)cn1,7
pos,val,360,POS-C002547,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,[M+H]+,476062,476064,313.20229,37,30.0,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,7
pos,val,361,POS-C002553,CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21,[M+H]+,249982,249984,318.17132,38,60.0,CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21,14
pos,val,362,POS-C002554,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,[M+H]+,448264,448266,209.12845,110,20.0,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,7
pos,val,363,POS-C002555,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,[M+H]+,484414,484416,356.19687,20,20.0,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,7
pos,val,364,POS-C002567,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,[M+H]+,539409,539411,335.18664,4,15.0,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,6
pos,val,365,POS-C002572,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,[M+H]+,483900,483902,341.18597,81,20.0,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,7
pos,val,366,POS-C002608,CC(C)(N)C(=O)NCC1(Cc2cccc(Br)c2)CC1,[M+H]+,107632,107634,325.091,32,20.0,CC(C)(N)C(=O)NCC1(Cc2cc(Br)ccc2)CC1,7
pos,val,367,POS-C002610,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O,[M+H]+,497827,497829,510.2612,53,20.0,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,7
pos,val,368,POS-C002617,CC(C)(NC(=O)Nc1ccccc1)C(=O)O,[M+H]+,15790,15792,223.10772,15,20.0,CC(C)(NC(=O)Nc1ccccc1)C(=O)O,7
pos,val,369,POS-C002628,CC(C)(NS(C)(=O)=O)c1cn(-c2cccc3ccccc23)nn1,[M+H]+,135509,135511,331.12232,57,20.0,CC(C)(NS(C)(=O)=O)c1cn(-c2cccc3ccccc23)nn1,4
pos,val,370,POS-C002646,CC(C)(O)CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1,[M+H]+,271938,271940,348.22817,29,20.0,CC(C)(O)CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1,7
pos,val,371,POS-C002647,CC(C)(O)CNC(=O)c1ccc(Cl)c2occc12,[M+H]+,41335,41337,268.0735,16,15.0,CC(C)(O)CNC(=O)c1c2ccoc2c(Cl)cc1,4
pos,val,372,POS-C002648,CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1NCc1ccn[nH]1,[M+H]+,104168,104170,350.12814,33,20.0,CC(C)(O)CNS(=O)(=O)c1c(NCc2ccn[nH]2)cc(C#N)cc1,4
pos,val,373,POS-C002652,CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2,[M+H]+,295234,295236,420.15877,137,20.0,CC(C)(O)CS(=O)(=O)Nc1cc2c(cc1)CN(C(=O)COc1cnccc1)CC2,7
pos,val,374,POS-C002654,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,[M+H]+,498334,498336,491.3731,18,60.0,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,4
pos,val,375,POS-C002656,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,[M+H]+,420345,420347,785.46818,5,15.0,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,4
pos,val,376,POS-C002672,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,[M+H]+,555240,555242,586.21772,21,60.0,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,15
pos,val,377,POS-C002684,CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,395460,395462,599.19705,23,60.0,CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2,9
pos,val,378,POS-C002695,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,[M+H]+,515827,515829,316.08473,20,20.0,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,7
pos,val,379,POS-C002706,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,[M+H]+,556527,556529,917.51044,19,15.0,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,4
pos,val,380,POS-C002707,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C,[M+H]+,111609,111611,235.16926,113,20.0,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C,7
pos,val,381,POS-C002713,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,[M+H]+,556886,556888,1075.56835,21,20.0,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,7
pos,val,382,POS-C002715,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN(C(CCC(=O)O)C(=O)O)C2=O,[M+H]+,400626,400628,500.26428,150,20.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2C(=O)N(C(CCC(=O)O)C(=O)O)Cc2c1O,7
pos,val,383,POS-C002718,CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,487108,487110,339.15909,12,30.0,CC(C)=CCC/C(C)=C/COc1c2ccc(=O)oc2cc2c1cco2,4
pos,val,384,POS-C002721,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C,[M+H]+,494293,494295,367.22677,35,20.0,CC(C)=CCC/C(C)=C/COc1c(CC=C(C)C)c2c(cc1)ccc(=O)o2,4
pos,val,385,POS-C002726,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O,[M+H]+,480005,480007,299.16417,11,30.0,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,4
pos,val,386,POS-C002732,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CO,[M+H]+,422811,422813,739.64463,21,15.0,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CO,5
pos,val,387,POS-C002748,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C,[M+H]+,424240,424242,947.55739,11,15.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C,7
pos,val,388,POS-C002759,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,[M+H]+,420445,420447,771.48892,28,15.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,4
pos,val,389,POS-C002761,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,[M+H]+,426662,426664,1211.64191,26,60.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,7
pos,val,390,POS-C002763,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,[M+H]+,426011,426013,1109.61022,16,15.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,7
pos,val,391,POS-C002782,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,[M+H]+,377806,377808,407.1853,4,20.0,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,7
pos,val,392,POS-C002791,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,[M+H]+,356590,356592,415.17513,10,20.0,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,7
pos,val,393,POS-C002795,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,[M+H]+,422412,422414,761.29564,42,20.0,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,7
pos,val,394,POS-C002796,CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O,[M+H]+,283886,283888,325.14344,31,20.0,CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O,4
pos,val,395,POS-C002801,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,[M+H]+,554644,554646,561.24829,70,30.0,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,7
pos,val,396,POS-C002802,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,[M+H]+,376396,376398,421.16456,11,30.0,CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3cc(O)c(O)cc3)c(=O)c2c1O,7
pos,val,397,POS-C002807,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,[M+H]+,377785,377787,391.19038,17,45.0,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,7
pos,val,398,POS-C002811,CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,[M+H]+,278784,278786,323.12779,147,20.0,CC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3)c2=O)c1,4
pos,val,399,POS-C002814,CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O,[M+H]+,283920,283922,325.14344,36,60.0,CC(C)=CCc1c(O)ccc(C2CC(=O)c3c(cc(O)cc3)O2)c1,4
pos,val,400,POS-C002816,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,[M+H]+,379360,379362,393.20603,17,20.0,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,7
pos,val,401,POS-C002821,CC(C)=CCn1cnc(N)c2ncnc1-2,[M+H]+,3391,3393,204.12437,93,20.0,CC(C)=CCn1cnc(N)c2ncnc-21,4
pos,val,402,POS-C002827,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,[M+H]+,500417,500419,1207.61061,64,20.0,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,4
pos,val,403,POS-C002853,CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,[M+H]+,255740,255742,308.17574,16,60.0,CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,15
pos,val,404,POS-C002862,CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1,[M+H]+,270025,270027,379.214,24,20.0,CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1,7
pos,val,405,POS-C002865,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,[M+H]+,452327,452329,283.12885,24,20.0,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,4
pos,val,406,POS-C002866,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1,[M+H]+,542819,542821,368.19687,6,20.0,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,7
pos,val,407,POS-C002870,CC(C)C(=O)Nc1cc(C(=O)Nc2cccnc2N2CCCCC2)ccn1,[M+H]+,295411,295413,368.2081,150,20.0,CC(C)C(=O)Nc1nccc(C(=O)Nc2c(N3CCCCC3)nccc2)c1,7
pos,val,408,POS-C002876,CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1,[M+H]+,299611,299613,385.23465,94,20.0,CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1,7
pos,val,409,POS-C002879,CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1,[M+H]+,205583,205585,366.06583,15,20.0,CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1,3
pos,val,410,POS-C002881,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,[M+H]+,250199,250201,350.16115,21,60.0,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,7
pos,val,411,POS-C002882,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,[M+H]+,452573,452575,298.13975,54,20.0,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,4
pos,val,412,POS-C002883,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,[M+H]+,75226,75228,330.12822,18,20.0,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,7
pos,val,413,POS-C002902,CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1,[M+H]+,106984,106986,305.14306,27,20.0,CC(C)C(C(=O)Nc1c2CSCc2nn1C)n1cccc1,9
pos,val,414,POS-C002905,CC(C)C(C(=O)O)N1CCN(C)CC1,[M+H]+,6050,6052,201.15975,26,20.0,CC(C)C(C(=O)O)N1CCN(C)CC1,7
pos,val,415,POS-C002910,CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O,[M+H]+,265191,265193,341.1972,25,60.0,CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O,4
pos,val,416,POS-C002914,CC(C)C(C)C(=O)NC1(C(=O)O)CCC1,[M+H]+,18887,18889,214.14377,25,20.0,CC(C)C(C)C(=O)NC1(C(=O)O)CCC1,7
pos,val,417,POS-C002917,CC(C)C(CN(C)C)NC(=O)c1nncc2ccccc12,[M+H]+,148817,148819,287.18664,55,20.0,CC(C)C(CN(C)C)NC(=O)c1nncc2ccccc12,7
pos,val,418,POS-C002941,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,[M+H]+,314260,314262,487.10391,24,60.0,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,7
pos,val,419,POS-C002950,CC(C)C(O)Cc1cn([C@@H](C)c2ccccn2)nn1,[M+H]+,75671,75673,261.17099,48,20.0,CC(C)C(O)Cc1cn([C@@H](C)c2ccccn2)nn1,7
pos,val,420,POS-C002971,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1,[M+H]+,360756,360758,387.26422,41,60.0,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1,4
pos,val,421,POS-C002975,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1,[M+H]+,381484,381486,408.26455,67,20.0,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cnccc2)CC1,7
pos,val,422,POS-C002979,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,[M+H]+,404333,404335,535.29016,19,20.0,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,4
pos,val,423,POS-C002990,CC(C)C1CN(S(=O)(=O)c2cnn(C(C)C)c2)CCCO1,[M+H]+,79580,79582,316.16894,95,30.0,CC(C)C1CN(S(=O)(=O)c2cn(C(C)C)nc2)CCCO1,4
pos,val,424,POS-C003000,CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2,[M+H]+,218246,218248,313.13691,40,20.0,CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2,7
pos,val,425,POS-C003018,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,[M+H]+,475545,475547,311.18664,15,20.0,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,7
pos,val,426,POS-C003022,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,[M+H]+,548737,548739,387.17032,57,20.0,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,7
pos,val,427,POS-C003026,CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1,[M+H]+,140421,140423,330.13831,73,20.0,CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1,4
pos,val,428,POS-C003032,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,[M+H]+,508549,508551,333.1591,11,30.0,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,7
pos,val,429,POS-C003034,CC(C)CC(C)OC(=O)N1CCOC(Cn2cc(CO)nn2)C1,[M+H]+,114942,114944,327.20268,63,15.0,CC(C)CC(C)OC(=O)N1CCOC(Cn2cc(CO)nn2)C1,7
pos,val,430,POS-C003038,CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl,[M+H]+,257984,257986,409.11926,49,60.0,CC(C)CC(CN(C)C(=O)c1c(Cl)cncc1)NC(=O)c1c(Cl)cncc1,7
pos,val,431,POS-C003039,CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,[M+H]+,236534,236536,322.20128,33,15.0,CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,4
pos,val,432,POS-C003049,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,[M+H]+,471318,471320,292.19072,116,20.0,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,4
pos,val,433,POS-C003058,CC(C)CC1C(=O)NCCN1C(=O)c1cc(C(C)C)[nH]c(=O)c1,[M+H]+,194453,194455,320.19687,8,20.0,CC(C)CC1C(=O)NCCN1C(=O)c1cc(=O)[nH]c(C(C)C)c1,7
pos,val,434,POS-C003062,CC(C)CC1CC(NC(=O)c2cn[nH]c2-c2ccccc2)CCO1,[M+H]+,266792,266794,328.20195,112,20.0,CC(C)CC1CC(NC(=O)c2c(-c3ccccc3)[nH]nc2)CCO1,4
pos,val,435,POS-C003063,CC(C)CC1CCCN1C(=O)CCc1ncccn1,[M+H]+,112178,112180,262.19139,77,20.0,CC(C)CC1CCCN1C(=O)CCc1ncccn1,7
pos,val,436,POS-C003070,CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O,[M+H]+,183384,183386,316.16557,21,20.0,CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O,4
pos,val,437,POS-C003077,CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,302388,302390,471.2436,37,60.0,CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7
pos,val,438,POS-C003080,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C,[M+H]+,404770,404772,560.37931,27,20.0,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C,7
pos,val,439,POS-C003095,CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C,[M+H]+,381254,381256,465.26086,56,20.0,CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C,4
pos,val,440,POS-C003114,CC(C)CCc1noc(CNC2C(=O)NCC23CCOCC3)n1,[M+H]+,154356,154358,323.20777,24,30.0,CC(C)CCc1noc(CNC2C(=O)NCC23CCOCC3)n1,7
pos,val,441,POS-C003118,CC(C)CCn1cc(C(=O)N2CCN(c3cccc(F)c3)CC2C)nn1,[M+H]+,268206,268208,360.21941,103,60.0,CC(C)CCn1cc(C(=O)N2CCN(c3cc(F)ccc3)CC2C)nn1,4
pos,val,442,POS-C003121,CC(C)CCn1ccc2c(OCC(=O)Nc3ncc[nH]3)cccc21,[M+H]+,225581,225583,327.18155,30,60.0,CC(C)CCn1ccc2c(OCC(=O)Nc3ncc[nH]3)cccc21,7
pos,val,443,POS-C003125,CC(C)CN(C(=O)C1CCS(=O)(=O)CC1)C(C)C,[M+H]+,53885,53887,276.16279,25,60.0,CC(C)CN(C(=O)C1CCS(=O)(=O)CC1)C(C)C,7
pos,val,444,POS-C003134,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,[M+H]+,382185,382187,506.23193,88,20.0,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,16
pos,val,445,POS-C003154,CC(C)CN1CCCCC1C(=O)O,[M+H]+,6035,6037,186.14885,54,45.0,CC(C)CN1CCCCC1C(=O)O,7
pos,val,446,POS-C003155,CC(C)CN1CCN(C(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1,[M+H]+,301575,301577,378.22097,12,20.0,CC(C)CN1CCN(C(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1,4
pos,val,447,POS-C003161,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,[M+H]+,189766,189768,347.19901,146,20.0,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,7
pos,val,448,POS-C003168,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O,[M+H]+,468380,468382,400.08924,35,45.0,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,4
pos,val,449,POS-C003170,CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2,[M+H]+,389550,389552,412.28462,47,60.0,CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1cc2c(cc1)OCO2,7
pos,val,450,POS-C003186,CC(C)CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1,[M+H]+,71832,71834,311.106,89,20.0,CC(C)CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1,4
pos,val,451,POS-C003190,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,[M+H]+,47216,47218,312.10125,63,45.0,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,7
pos,val,452,POS-C003224,CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O,[M+H]+,341840,341842,463.17427,16,20.0,CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O,4
pos,val,453,POS-C003227,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,[M+H]+,480808,480810,363.19145,41,20.0,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,4
pos,val,454,POS-C003228,CC(C)C[C@@H](NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O,[M+H]+,336941,336943,382.1649,116,30.0,CC(C)C[C@@H](NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O)C(=O)O,4
pos,val,455,POS-C003229,CC(C)C[C@@H](NCc1c(O)ccc2c1oc(=O)c1ccccc12)C(=O)O,[M+H]+,285962,285964,356.14925,6,20.0,CC(C)C[C@@H](NCc1c2oc(=O)c3ccccc3c2ccc1O)C(=O)O,4
pos,val,456,POS-C003236,CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O,[M+H]+,443496,443498,203.13902,12,20.0,CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O,4
pos,val,457,POS-C003240,CC(C)C[C@H](N)C(=O)O,[M+H]+,429023,429025,132.1019,56,20.0,CC(C)C[C@H](N)C(=O)O,12
pos,val,458,POS-C003243,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,[M+H]+,475875,475877,362.17105,106,20.0,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,4
pos,val,459,POS-C003251,CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O,[M+H]+,336398,336400,394.17613,54,60.0,CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O,4
pos,val,460,POS-C003255,CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O,[M+H]+,105884,105886,277.15467,31,60.0,CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O,4
pos,val,461,POS-C003258,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C,[M+H]+,412131,412133,726.41447,18,30.0,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C,3
pos,val,462,POS-C003264,CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,[M+H]+,144171,144173,333.15573,116,20.0,CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,4
pos,val,463,POS-C003271,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[M+H]+,419025,419027,673.39596,58,20.0,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,7
pos,val,464,POS-C003288,CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1,[M+H]+,167079,167081,373.12413,34,60.0,CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1,7
pos,val,465,POS-C003293,CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1,[M+H]+,110628,110630,327.1373,55,20.0,CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1,4
pos,val,466,POS-C003295,CC(C)Cc1cc(N2CCC(Cc3nncn3C)CC2)ncn1,[M+H]+,196093,196095,315.22917,69,20.0,CC(C)Cc1cc(N2CCC(Cc3nncn3C)CC2)ncn1,5
pos,val,467,POS-C003297,CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c(F)c3)no2)cc1,[M+H]+,353314,353316,410.18745,25,20.0,CC(C)Cc1ccc(-c2nc(-c3cc(F)c(CN4CC(C(=O)O)C4)cc3)no2)cc1,4
pos,val,468,POS-C003298,CC(C)Cc1ccc(C(C)C(=O)NC(C)c2ccccc2)cc1,[M+H]+,323648,323650,310.21654,7,20.0,CC(C)Cc1ccc(C(C)C(=O)NC(C)c2ccccc2)cc1,7
pos,val,469,POS-C003301,CC(C)Cc1ccc(C(C)C(=O)Nc2ccc3c(c2)OCO3)cc1,[M+H]+,291218,291220,326.17507,59,20.0,CC(C)Cc1ccc(C(C)C(=O)Nc2ccc3c(c2)OCO3)cc1,7
pos,val,470,POS-C003306,CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1,[M+H]+,77881,77883,283.14747,21,20.0,CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1,4
pos,val,471,POS-C003309,CC(C)Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12,[M+H]+,331364,331366,329.16484,48,20.0,CC(C)Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12,5
pos,val,472,POS-C003318,CC(C)Cc1noc(-c2cc3ccccc3c(=O)n2C)n1,[M+H]+,130853,130855,284.13935,8,30.0,CC(C)Cc1noc(-c2cc3ccccc3c(=O)n2C)n1,4
pos,val,473,POS-C003335,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,[M+H]+,548964,548966,388.20195,20,20.0,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,7
pos,val,474,POS-C003339,CC(C)Cn1cc(NC(=O)NC2(C)CCOC2)cn1,[M+H]+,52996,52998,267.18155,19,20.0,CC(C)Cn1cc(NC(=O)NC2(C)CCOC2)cn1,7
pos,val,475,POS-C003347,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,[M+H]+,254759,254761,411.13939,12,20.0,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,4
pos,val,476,POS-C003348,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,[M+H]+,196319,196321,344.21441,71,20.0,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,4
pos,val,477,POS-C003356,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21,[M+H]+,536052,536054,376.18986,29,20.0,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,7
pos,val,478,POS-C003364,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C,[M+H]+,554467,554469,631.34363,56,60.0,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,3
pos,val,479,POS-C003365,CC(C)N(C(=O)c1coc(C2CCOCC2)n1)c1ccc(Br)cn1,[M+H]+,178279,178281,394.07608,150,20.0,CC(C)N(C(=O)c1coc(C2CCOCC2)n1)c1ncc(Br)cc1,7
pos,val,480,POS-C003371,CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1,[M+H]+,270505,270507,342.22884,150,20.0,CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1,7
pos,val,481,POS-C003388,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1,[M+H]+,539062,539064,380.17172,25,30.0,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,7
pos,val,482,POS-C003391,CC(C)N1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,[M+H]+,114885,114887,311.20777,88,60.0,CC(C)N1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,4
pos,val,483,POS-C003392,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O,[M+H]+,451619,451621,311.09054,35,30.0,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,4
pos,val,484,POS-C003401,CC(C)N1CC(NC(=O)c2cc(-c3ccc(F)cc3)n(C)n2)CC1=O,[M+H]+,220620,220622,345.17213,15,60.0,CC(C)N1CC(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2)CC1=O,4
pos,val,485,POS-C003409,CC(C)N1CCC(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)C1=O,[M+H]+,262102,262104,342.18122,108,20.0,CC(C)N1CCC(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)C1=O,4
pos,val,486,POS-C003423,CC(C)N1CCN(CC#CCOC2CCN(c3ccc4nccn4n3)CC2)CC1,[M+H]+,346210,346212,397.27104,62,20.0,CC(C)N1CCN(CC#CCOC2CCN(c3ccc4nccn4n3)CC2)CC1,4
pos,val,487,POS-C003429,CC(C)N1CCN(c2ccc(C(=O)N3CCCC3)cn2)CC1,[M+H]+,195774,195776,303.21794,24,20.0,CC(C)N1CCN(c2ncc(C(=O)N3CCCC3)cc2)CC1,15
pos,val,488,POS-C003437,CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1,[M+H]+,300838,300840,331.238,12,30.0,CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1,12
pos,val,489,POS-C003440,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,[M+H]+,113426,113428,303.18786,64,20.0,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,7
pos,val,490,POS-C003460,CC(C)NC(=O)NC1(C(=O)O)CCCCC1,[M+H]+,19046,19048,229.15467,14,20.0,CC(C)NC(=O)NC1(C(=O)O)CCCCC1,7
pos,val,491,POS-C003461,CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1,[M+H]+,78360,78362,327.14854,41,60.0,CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1,7
pos,val,492,POS-C003475,CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,[M+H]+,242802,242804,373.0772,8,20.0,CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,7
pos,val,493,POS-C003477,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1,[M+H]+,369272,369274,429.19395,18,20.0,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1,7
pos,val,494,POS-C003483,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,[M+H]+,498729,498731,506.2802,19,60.0,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,7
pos,val,495,POS-C003484,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,[M+H]+,511471,511473,267.17032,29,15.0,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,15
pos,val,496,POS-C003487,CC(C)NCC(O)COc1cccc2[nH]ccc12,[M+H]+,455185,455187,249.15975,25,30.0,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,15
pos,val,497,POS-C003492,CC(C)NCC(O)c1ccccc1Cl,[M+H]+,17146,17148,214.09932,50,20.0,CC(C)NCC(O)c1ccccc1Cl,15
pos,val,498,POS-C003497,CC(C)NC[C@@H](O)COc1cccc2ccccc12,[M+H]+,520386,520388,260.1645,35,60.0,CC(C)NC[C@@H](O)COc1cccc2ccccc12,7
pos,val,499,POS-C003499,CC(C)NC[C@H](O)COc1cccc2ccccc12,[M+H]+,520346,520348,260.1645,12,20.0,CC(C)NC[C@H](O)COc1cccc2ccccc12,7
pos,val,500,POS-C003500,CC(C)NNC(=O)c1ccncc1,[M+H]+,441666,441668,180.11314,26,20.0,CC(C)NNC(=O)c1ccncc1,25
pos,val,501,POS-C003521,CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12,[M+H]+,99331,99333,307.11109,15,60.0,CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12,7
pos,val,502,POS-C003527,CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,[M+H]+,317314,317316,478.15549,58,20.0,CC(C)OC(=O)N1CCC(Oc2c3cnn(-c4c(F)cc(S(C)(=O)=O)cc4)c3ncn2)CC1,4
pos,val,503,POS-C003530,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,[M+H]+,272399,272401,520.18031,12,30.0,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,31
pos,val,504,POS-C003536,CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,[M+H]+,162382,162384,342.09069,74,20.0,CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,4
pos,val,505,POS-C003539,CC(C)OC1CCC(NC(=O)c2ncc3cc(Cl)ccn23)CC1,[M+H]+,185888,185890,336.14733,18,20.0,CC(C)OC1CCC(NC(=O)c2ncc3cc(Cl)ccn23)CC1,7
pos,val,506,POS-C003546,CC(C)OCCCNC(=O)CCc1nnc2c3cc(-c4ccccc4)nn3ccn12,[M+H]+,341391,341393,407.219,8,20.0,CC(C)OCCCNC(=O)CCc1nnc2c3cc(-c4ccccc4)nn3ccn12,4
pos,val,507,POS-C003547,CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2,[M+H]+,196619,196621,370.1795,21,20.0,CC(C)OCCCNC(=O)Nc1c(C(N)=O)c2c(COC(C)(C)C2)s1,4
pos,val,508,POS-C003550,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,[M+H]+,531423,531425,333.16312,24,60.0,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,7
pos,val,509,POS-C003552,CC(C)OCc1ccc(C(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)o1,[M+H]+,323252,323254,434.17442,20,15.0,CC(C)OCc1ccc(C(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)o1,7
pos,val,510,POS-C003559,CC(C)Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1F,[M+H]+,61350,61352,288.12551,7,60.0,CC(C)Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1F,3
pos,val,511,POS-C003560,CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1,[M+H]+,194186,194188,288.20704,21,20.0,CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1,4
pos,val,512,POS-C003564,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1,[M+H]+,552104,552106,413.22235,47,20.0,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,7
pos,val,513,POS-C003566,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,[M+H]+,499051,499053,655.24302,96,20.0,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,3
pos,val,514,POS-C003580,CC(C)Oc1ccc(C(=O)NCC(C)N(C)C2CC2)cn1,[M+H]+,153505,153507,292.20195,103,20.0,CC(C)Oc1ncc(C(=O)NCC(C)N(C)C2CC2)cc1,7
pos,val,515,POS-C003586,CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1Br,[M+H]+,91852,91854,338.03863,46,20.0,CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1Br,4
pos,val,516,POS-C003600,CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1,[M+H]+,261693,261695,310.19139,28,60.0,CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1,4
pos,val,517,POS-C003603,CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1,[M+H]+,230728,230730,301.19105,39,20.0,CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1,4
pos,val,518,POS-C003604,CC(C)Oc1ccc(NC(=O)c2cc(C3CC3)n(C)n2)cc1C(N)=O,[M+H]+,225772,225774,343.17647,31,20.0,CC(C)Oc1c(C(N)=O)cc(NC(=O)c2nn(C)c(C3CC3)c2)cc1,7
pos,val,519,POS-C003608,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,[M+H]+,205206,205208,281.11722,109,20.0,CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2,15
pos,val,520,POS-C003616,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,[M+H]+,524172,524174,330.12707,33,20.0,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,4
pos,val,521,POS-C003617,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,[M+H]+,483787,483789,341.18597,28,60.0,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,4
pos,val,522,POS-C003620,CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,[M+H]+,281747,281749,408.15295,19,60.0,CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,7
pos,val,523,POS-C003624,CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl,[M+H]+,332481,332483,441.13241,12,20.0,CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1,4
pos,val,524,POS-C003628,CC(C)Oc1nccnc1N1CCCC1c1cccnc1,[M+H]+,143295,143297,285.17099,85,60.0,CC(C)Oc1nccnc1N1CCCC1c1cnccc1,7
pos,val,525,POS-C003648,CC(C)SCc1nnc2sc(-c3cccc4cccnc34)nn12,[M+H]+,124903,124905,342.08416,149,20.0,CC(C)SCc1nnc2sc(-c3cccc4cccnc34)nn12,7
pos,val,526,POS-C003649,CC(C)SCc1nnc2sc(CSc3ccccc3)nn12,[M+H]+,67435,67437,337.06099,35,20.0,CC(C)SCc1nnc2sc(CSc3ccccc3)nn12,7
pos,val,527,POS-C003658,CC(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N,[M+H]+,91035,91037,318.07293,13,20.0,CC(C)Sc1nc2c(cc(-c3ccccc3)s2)c(=O)n1N,9
pos,val,528,POS-C003659,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,[M+H]+,511508,511510,343.12569,150,20.0,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,15
pos,val,529,POS-C003661,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,[M+H]+,336615,336617,390.19245,62,15.0,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,4
pos,val,530,POS-C003680,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,[M+H]+,515287,515289,267.2067,29,20.0,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,4
pos,val,531,POS-C003689,CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,[M+H]+,206309,206311,400.12788,70,60.0,CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1,4
pos,val,532,POS-C003714,CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F,[M+H]+,144992,144994,347.1577,143,15.0,CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F,4
pos,val,533,POS-C003718,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,[M+H]+,545769,545771,383.19653,19,20.0,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,4
pos,val,534,POS-C003719,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,[M+H]+,475884,475886,362.17105,25,15.0,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,4
pos,val,535,POS-C003724,CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F,[M+H]+,384504,384506,514.17842,11,60.0,CC(C)[C@H](NC(=O)c1nc2ccccc2cc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F,3
pos,val,536,POS-C003727,CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21,[M+H]+,270261,270263,362.20743,10,20.0,CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21,4
pos,val,537,POS-C003730,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,315905,315907,382.17613,14,15.0,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,4
pos,val,538,POS-C003731,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,[M+H]+,554935,554937,640.41676,7,20.0,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,7
pos,val,539,POS-C003733,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,[M+H]+,477382,477384,307.238,17,20.0,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,9
pos,val,540,POS-C003735,CC(C)[C@H]1COC(c2cc(C(F)(F)F)ccn2)=N1,[M+H]+,25257,25259,259.10527,15,20.0,CC(C)[C@H]1COC(c2cc(C(F)(F)F)ccn2)=N1,7
pos,val,541,POS-C003736,CC(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1,[M+H]+,25262,25264,259.10527,31,20.0,CC(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1,7
pos,val,542,POS-C003737,CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O,[M+H]+,422516,422518,784.41676,9,60.0,CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O,4
pos,val,543,POS-C003741,CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2CCc3cc(Br)ccc32)C1,[M+H]+,399153,399155,549.17229,150,20.0,CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3)C2)CC[C@@H](N[C@@H]2CCc3c2ccc(Br)c3)C1,7
pos,val,544,POS-C003750,CC(C)c1c(C(=O)O)cnn1-c1ccc(F)cc1,[M+H]+,40136,40138,249.10338,11,20.0,CC(C)c1c(C(=O)O)cnn1-c1ccc(F)cc1,7
pos,val,545,POS-C003755,CC(C)c1c(NCc2cnnn2C)cnn1-c1ccccc1Cl,[M+H]+,137107,137109,331.14325,23,20.0,CC(C)c1c(NCc2cnnn2C)cnn1-c1ccccc1Cl,7
pos,val,546,POS-C003761,CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O,[M+H]+,283350,283352,365.16082,10,45.0,CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1,5
pos,val,547,POS-C003770,CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1,[M+H]+,255545,255547,308.17574,12,20.0,CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1,7
pos,val,548,POS-C003771,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1,[M+H]+,487258,487260,403.14191,15,30.0,CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1,6
pos,val,549,POS-C003772,CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)no1,[M+H]+,313129,313131,351.17032,31,15.0,CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)no1,7
pos,val,550,POS-C003785,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,[M+H]+,480245,480247,326.1863,17,15.0,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,4
pos,val,551,POS-C003792,CC(C)c1cc(C(=O)O)nn1-c1ccccn1,[M+H]+,25418,25420,232.10805,27,45.0,CC(C)c1cc(C(=O)O)nn1-c1ccccn1,6
pos,val,552,POS-C003794,CC(C)c1cc(C(=O)O)nn1C(C)(C)C,[M+H]+,18431,18433,211.1441,56,60.0,CC(C)c1cc(C(=O)O)nn1C(C)(C)C,7
pos,val,553,POS-C003825,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1,[M+H]+,353490,353492,409.15804,63,20.0,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1,4
pos,val,554,POS-C003828,CC(C)c1ccc(-n2nnc(C(=O)NC3CCCC3)c2N)cc1,[M+H]+,191044,191046,314.19754,87,60.0,CC(C)c1ccc(-n2nnc(C(=O)NC3CCCC3)c2N)cc1,4
pos,val,555,POS-C003831,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,[M+H]+,171421,171423,283.1441,35,60.0,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,7
pos,val,556,POS-C003837,CC(C)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)nc1,[M+H]+,148589,148591,307.16523,64,60.0,CC(C)c1cnc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,7
pos,val,557,POS-C003847,CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,[M+H]+,381591,381593,428.22539,9,15.0,CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,7
pos,val,558,POS-C003854,CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1,[M+H]+,345148,345150,399.23907,34,30.0,CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1,7
pos,val,559,POS-C003857,CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1,[M+H]+,399778,399780,491.26528,5,30.0,CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1,4
pos,val,560,POS-C003868,CC(C)c1ccc(OCC(=O)N2CCCC2)c(Br)c1,[M+H]+,105101,105103,326.07502,17,20.0,CC(C)c1ccc(OCC(=O)N2CCCC2)c(Br)c1,7
pos,val,561,POS-C003869,CC(C)c1ccc(OCC(=O)N2CCCN(C3CCOC3)CC2)cc1,[M+H]+,300962,300964,347.23292,11,20.0,CC(C)c1ccc(OCC(=O)N2CCCN(C3CCOC3)CC2)cc1,7
pos,val,562,POS-C003872,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,[M+H]+,480439,480441,326.1863,4,20.0,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,7
pos,val,563,POS-C003873,CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,[M+H]+,355936,355938,411.19145,69,60.0,CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,7
pos,val,564,POS-C003880,CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1,[M+H]+,381780,381782,487.23735,45,45.0,CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(N3CCCC(CN4CCCC4)C3)nc2)cc1,4
pos,val,565,POS-C003894,CC(C)c1cccc(O)c(=O)c1,[M+H]+,2986,2988,165.09101,92,20.0,CC(C)c1cc(=O)c(O)ccc1,7
pos,val,566,POS-C003895,CC(C)c1cccc(OC(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)c1,[M+H]+,357654,357656,381.21727,81,20.0,CC(C)c1cc(OC(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)ccc1,4
pos,val,567,POS-C003897,CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1,[M+H]+,317851,317853,401.15295,14,20.0,CC(C)c1cc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)ccc1,4
pos,val,568,POS-C003899,CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2,[M+H]+,267967,267969,332.18563,16,15.0,CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2,4
pos,val,569,POS-C003902,CC(C)c1ccccc1NC(=O)CN1CCC(Cc2cnn(C)c2)C1,[M+H]+,299120,299122,341.23359,20,20.0,CC(C)c1ccccc1NC(=O)CN1CCC(Cc2cn(C)nc2)C1,7
pos,val,570,POS-C003920,CC(C)c1csc(-c2ccc(S(=O)(=O)NCCN3CCCCC3C)s2)n1,[M+H]+,235973,235975,414.13382,114,20.0,CC(C)c1csc(-c2ccc(S(=O)(=O)NCCN3CCCCC3C)s2)n1,7
pos,val,571,POS-C003938,CC(C)c1nc(CC(=O)O)n(C)n1,[M+H]+,435908,435910,184.10805,48,60.0,CC(C)c1nn(C)c(CC(=O)O)n1,4
pos,val,572,POS-C003952,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,[M+H]+,453876,453878,304.09596,39,20.0,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,12
pos,val,573,POS-C003955,CC(C)c1nc(S(=O)(=O)N2CCC(c3ccsc3)C2)cn1C,[M+H]+,108542,108544,340.1148,47,60.0,CC(C)c1nc(S(=O)(=O)N2CCC(c3ccsc3)C2)cn1C,7
pos,val,574,POS-C003956,CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C,[M+H]+,52176,52178,316.13255,22,60.0,CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C,4
pos,val,575,POS-C003971,CC(C)c1nc2ccccc2n1C1CN(Cc2cccc(C#N)c2)C1,[M+H]+,313408,313410,331.19172,12,30.0,CC(C)c1nc2ccccc2n1C1CN(Cc2cccc(C#N)c2)C1,7
pos,val,576,POS-C003975,CC(C)c1ncc(C(=O)O)s1,[M+H]+,434517,434519,172.04268,21,15.0,CC(C)c1ncc(C(=O)O)s1,7
pos,val,577,POS-C003982,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,[M+H]+,487848,487850,377.20844,143,20.0,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,7
pos,val,578,POS-C003989,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,[M+H]+,471655,471657,339.21908,4,15.0,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,7
pos,val,579,POS-C003990,CC(C)c1ncncc1C(=O)NC1CCOC(C)(C)C1,[M+H]+,112260,112262,278.1863,113,20.0,CC(C)c1ncncc1C(=O)NC1CCOC(C)(C)C1,7
pos,val,580,POS-C003991,CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O,[M+H]+,50161,50163,266.14992,15,20.0,CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O,4
pos,val,581,POS-C004005,CC(C)c1nnc(C2CCN(S(=O)(=O)c3ccccc3)CC2)o1,[M+H]+,145876,145878,336.13764,93,20.0,CC(C)c1nnc(C2CCN(S(=O)(=O)c3ccccc3)CC2)o1,7
pos,val,582,POS-C004007,CC(C)c1nnc(N2CCC(COc3ccc4nnc(C5CC5)n4n3)C2)s1,[M+H]+,229641,229643,386.17575,14,20.0,CC(C)c1nnc(N2CCC(COc3nn4c(C5CC5)nnc4cc3)C2)s1,4
pos,val,583,POS-C004017,CC(C)c1nnc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n12,[M+H]+,366443,366445,449.20958,18,20.0,CC(C)c1nnc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n12,4
pos,val,584,POS-C004038,CC(C)c1noc(CN2CCC(COc3cnccn3)CC2)n1,[M+H]+,151553,151555,318.19245,11,20.0,CC(C)c1noc(CN2CCC(COc3cnccn3)CC2)n1,4
pos,val,585,POS-C004043,CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,[M+H]+,229284,229286,342.19245,15,30.0,CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,7
pos,val,586,POS-C004057,CC(C)c1nsc(N2CCN(c3nc4ccccc4o3)CC2)n1,[M+H]+,140427,140429,330.13831,99,20.0,CC(C)c1nsc(N2CCN(c3nc4ccccc4o3)CC2)n1,7
pos,val,587,POS-C004071,CC(C)c1scnc1C(=O)O,[M+H]+,434512,434514,172.04268,18,20.0,CC(C)c1c(C(=O)O)ncs1,4
pos,val,588,POS-C004073,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,[M+H]+,549151,549153,412.19186,87,20.0,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,12
pos,val,589,POS-C004094,CC(C)n1cc(C(=O)N2CCOc3cc(O)ccc3C2)cn1,[M+H]+,138371,138373,302.14992,31,20.0,CC(C)n1cc(C(=O)N2CCOc3c(ccc(O)c3)C2)cn1,4
pos,val,590,POS-C004099,CC(C)n1cc(CC(=O)O)c2ccccc21,[M+H]+,44001,44003,218.11755,40,20.0,CC(C)n1cc(CC(=O)O)c2ccccc21,7
pos,val,591,POS-C004100,CC(C)n1cc(CN2CCCC(CCC(=O)O)C2)cn1,[M+H]+,114290,114292,280.20195,16,20.0,CC(C)n1cc(CN2CCCC(CCC(=O)O)C2)cn1,7
pos,val,592,POS-C004105,CC(C)n1cc2c(n1)C(NC(=O)Cc1c[nH]c3cccc(Cl)c13)CCC2,[M+H]+,288815,288817,371.16332,3,30.0,CC(C)n1cc2CCCC(NC(=O)Cc3c[nH]c4c3c(Cl)ccc4)c2n1,7
pos,val,593,POS-C004109,CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1,[M+H]+,221083,221085,328.16557,38,30.0,CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1,7
pos,val,594,POS-C004112,CC(C)n1ccc(C(=O)NCC2CCCCO2)n1,[M+H]+,51943,51945,252.17065,53,30.0,CC(C)n1ccc(C(=O)NCC2CCCCO2)n1,7
pos,val,595,POS-C004116,CC(C)n1ccc(CC(=O)N2CCCC(c3ccnn3C)C2)n1,[M+H]+,194957,194959,316.21319,30,45.0,CC(C)n1ccc(CC(=O)N2CCCC(c3ccnn3C)C2)n1,7
pos,val,596,POS-C004125,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,[M+H]+,480442,480444,326.1863,23,60.0,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,4
pos,val,597,POS-C004130,CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4ccc(Cl)cc34)C2)c1,[M+H]+,223496,223498,424.12046,119,60.0,CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4ccc(Cl)cc34)C2)c1,15
pos,val,598,POS-C004134,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,[M+H]+,301901,301903,409.22679,23,20.0,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,7
pos,val,599,POS-C004138,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,[M+H]+,483624,483626,431.166,11,20.0,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,7
pos,val,600,POS-C004149,CC(C)n1cnc2cc(C(=O)O)ccc21,[M+H]+,13032,13034,205.09715,10,20.0,CC(C)n1cnc2c1ccc(C(=O)O)c2,7
pos,val,601,POS-C004150,CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21,[M+H]+,313560,313562,347.18664,25,45.0,CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21,7
pos,val,602,POS-C004165,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,[M+H]+,131706,131708,312.1455,11,15.0,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,7
pos,val,603,POS-C004170,CC(C)n1nc(C(=O)O)c2ccccc2c1=O,[M+H]+,24444,24446,233.09207,35,20.0,CC(C)n1nc(C(=O)O)c2ccccc2c1=O,4
pos,val,604,POS-C004172,CC(C)n1nc(I)c2c(N)ncnc21,[M+H]+,434827,434829,304.00537,27,60.0,CC(C)n1nc(I)c2c(N)ncnc21,7
pos,val,605,POS-C004174,CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N,[M+H]+,42981,42983,279.10071,12,15.0,CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N,4
pos,val,606,POS-C004178,CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21,[M+H]+,43393,43395,246.1237,15,20.0,CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)O,7
pos,val,607,POS-C004182,CC(C)n1ncc2cnc(Nc3cc(C4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21,[M+H]+,321379,321381,429.23212,45,20.0,CC(C)n1ncc2cnc(Nc3nc(N4CCC(F)(F)C4)nc(C4CCNC4)c3)cc21,4
pos,val,608,POS-C004185,CC(C)n1nccc1C(=O)N1CCCC1c1cccnc1,[M+H]+,143316,143318,285.17099,101,20.0,CC(C)n1nccc1C(=O)N1CCCC1c1cnccc1,7
pos,val,609,POS-C004188,CC(C)n1nccc1C(=O)O,[M+H]+,557876,557878,155.0815,18,15.0,CC(C)n1nccc1C(=O)O,8
pos,val,610,POS-C004195,CC(C)n1ncnc1N1C(=O)CN(CCc2ccccc2)C1=O,[M+H]+,139968,139970,314.16115,7,30.0,CC(C)n1ncnc1N1C(=O)CN(CCc2ccccc2)C1=O,7
pos,val,611,POS-C004198,CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O,[M+H]+,177458,177460,326.16115,28,20.0,CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O,9
pos,val,612,POS-C004202,CC(C1CC1)N(Cc1ccccc1)C(=O)CC(N)c1ccccc1,[M+H]+,321518,321520,323.21179,41,15.0,CC(C1CC1)N(Cc1ccccc1)C(=O)CC(N)c1ccccc1,7
pos,val,613,POS-C004206,CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1,[M+H]+,188475,188477,331.17647,51,30.0,CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1,7
pos,val,614,POS-C004215,CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1,[M+H]+,24904,24906,309.03455,30,30.0,CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1,4
pos,val,615,POS-C004218,CC(CC(=O)O)C1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1,[M+H]+,98753,98755,366.09814,5,15.0,CC(CC(=O)O)C1CCCN(S(=O)(=O)c2c(F)c(F)c(F)cc2)C1,4
pos,val,616,POS-C004231,CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O,[M+H]+,77051,77053,296.16048,150,20.0,CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O,4
pos,val,617,POS-C004236,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,419928,419930,875.48462,34,60.0,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7
pos,val,618,POS-C004238,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,[M+H]+,520530,520532,308.15242,23,20.0,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,7
pos,val,619,POS-C004239,CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1,[M+H]+,294539,294541,357.20852,61,20.0,CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1,4
pos,val,620,POS-C004240,CC(CCNC(=O)N1CC(C(C)(C)O)C1)c1cccc(C(F)(F)F)c1,[M+H]+,232721,232723,359.19409,39,20.0,CC(CCNC(=O)N1CC(C(C)(C)O)C1)c1cc(C(F)(F)F)ccc1,7
pos,val,621,POS-C004263,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,[M+H]+,526068,526070,344.11786,17,20.0,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,15
pos,val,622,POS-C004269,CC(CN1CCCC1=O)NC(=O)NCc1cccc(Cl)c1Cl,[M+H]+,101851,101853,344.09271,20,15.0,CC(CN1CCCC1=O)NC(=O)NCc1c(Cl)c(Cl)ccc1,4
pos,val,623,POS-C004272,CC(CN1CCCCC1)NC(=O)NC1c2ccccc2CC12CCOCC2,[M+H]+,346433,346435,372.26455,22,45.0,CC(CN1CCCCC1)NC(=O)NC1c2ccccc2CC12CCOCC2,7
pos,val,624,POS-C004286,CC(CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1,[M+H]+,273334,273336,369.28602,13,20.0,CC(CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1,7
pos,val,625,POS-C004296,CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1,[M+H]+,161888,161890,315.11395,28,20.0,CC(CNC(=O)c1c2oc(=O)[nH]c2ccc1)c1cc(F)ccc1,4
pos,val,626,POS-C004304,CC(CNCc1ccc(Br)cc1)Oc1ccccn1,[M+H]+,94839,94841,321.0597,22,20.0,CC(CNCc1ccc(Br)cc1)Oc1ccccn1,7
pos,val,627,POS-C004306,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,[M+H]+,513279,513281,311.07124,24,15.0,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,7
pos,val,628,POS-C004313,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,[M+H]+,280810,280812,322.14377,131,20.0,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,7
pos,val,629,POS-C004317,CC(CS(=O)(=O)c1ccc(Br)cc1)N1CCCCC1,[M+H]+,75069,75071,346.04709,30,60.0,CC(CS(=O)(=O)c1ccc(Br)cc1)N1CCCCC1,7
pos,val,630,POS-C004318,CC(CS(=O)(=O)c1cccc2cccnc12)N1CCCCC1,[M+H]+,186605,186607,319.14747,6,20.0,CC(CS(=O)(=O)c1cccc2cccnc12)N1CCCCC1,7
pos,val,631,POS-C004324,CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1,[M+H]+,67966,67968,330.07706,23,60.0,CC(Cc1c(Cl)cc(Cl)cc1)NC(=O)N1CCNC(=O)C1,4
pos,val,632,POS-C004329,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,[M+H]+,251811,251813,352.15189,18,30.0,CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1,15
pos,val,633,POS-C004359,CC(Cn1cnc2ccccc21)C(=O)O,[M+H]+,12997,12999,205.09715,24,20.0,CC(Cn1cnc2ccccc21)C(=O)O,7
pos,val,634,POS-C004368,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O,[M+H]+,511897,511899,267.21794,80,20.0,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,7
pos,val,635,POS-C004383,CC(N)CC(=O)NCc1cccnc1Oc1cccc(S(C)(=O)=O)c1,[M+H]+,183997,183999,364.13255,49,20.0,CC(N)CC(=O)NCc1c(Oc2cc(S(C)(=O)=O)ccc2)nccc1,7
pos,val,636,POS-C004385,CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,[M+H]+,126137,126139,340.12674,66,60.0,CC(N)CC(=O)Nc1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,7
pos,val,637,POS-C004387,CC(N)CCCC(C)(C)O,[M+H]+,436626,436628,146.15394,31,60.0,CC(N)CCCC(C)(C)O,9
pos,val,638,POS-C004388,CC(N)CCNS(=O)(=O)c1ccc2c(c1)CCCC2,[M+H]+,77873,77875,283.14747,14,20.0,CC(N)CCNS(=O)(=O)c1cc2c(cc1)CCCC2,7
pos,val,639,POS-C004396,CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2,[M+H]+,346087,346089,433.24727,11,30.0,CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2,7
pos,val,640,POS-C004399,CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1,[M+H]+,358751,358753,396.22817,15,60.0,CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1,5
pos,val,641,POS-C004420,CC(NC(=O)C1CCN(Cc2cn(C)c3ccccc23)CC1)c1ccc(F)cc1,[M+H]+,368592,368594,394.22892,6,20.0,CC(NC(=O)C1CCN(Cc2cn(C)c3ccccc23)CC1)c1ccc(F)cc1,4
pos,val,642,POS-C004429,CC(NC(=O)C1c2ccccc2Oc2ccccc21)C1CC2CCC1C2,[M+H]+,355394,355396,348.19581,22,60.0,CC(NC(=O)C1c2ccccc2Oc2ccccc21)C1CC2CCC1C2,7
pos,val,643,POS-C004437,CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1,[M+H]+,301060,301062,359.24415,35,60.0,CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1,4
pos,val,644,POS-C004441,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,[M+H]+,468836,468838,354.1673,59,60.0,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,7
pos,val,645,POS-C004456,CC(NC(=O)Cc1cccn1-c1cccc(Cl)c1)c1cccnc1,[M+H]+,244853,244855,340.12112,10,30.0,CC(NC(=O)Cc1cccn1-c1cccc(Cl)c1)c1cccnc1,7
pos,val,646,POS-C004481,CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1,[M+H]+,79030,79032,269.18597,62,20.0,CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1,4
pos,val,647,POS-C004488,CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1,[M+H]+,200736,200738,335.11387,6,20.0,CC(NC(=O)Nc1cc2c(cc1)C(=O)NC2=O)c1ccc(C#N)cc1,2
pos,val,648,POS-C004502,CC(NC(=O)c1cc2ccccn2c1)C(=O)N1CCCCC1C,[M+H]+,227454,227456,314.1863,39,20.0,CC(NC(=O)c1cn2ccccc2c1)C(=O)N1CCCCC1C,4
pos,val,649,POS-C004503,CC(NC(=O)c1cc2ncccn2n1)C1CCN(CC(F)(F)F)CC1,[M+H]+,141786,141788,356.16927,7,30.0,CC(NC(=O)c1nn2cccnc2c1)C1CCN(CC(F)(F)F)CC1,7
pos,val,650,POS-C004510,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,[M+H]+,512337,512339,301.08506,22,60.0,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,7
pos,val,651,POS-C004522,CC(NC(=O)c1ccccc1)C(=O)O,[M+H]+,2145,2147,194.08117,47,15.0,CC(NC(=O)c1ccccc1)C(=O)O,4
pos,val,652,POS-C004528,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,[M+H]+,148707,148709,323.16015,14,15.0,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,4
pos,val,653,POS-C004535,CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1,[M+H]+,351225,351227,403.17647,58,20.0,CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1,4
pos,val,654,POS-C004548,CC(NC(CCO)C1CCCCC1)c1ccc(=O)[nH]n1,[M+H]+,114281,114283,280.20195,21,30.0,CC(NC(CCO)C1CCCCC1)c1n[nH]c(=O)cc1,7
pos,val,655,POS-C004552,CC(NC1CCOC2(CCC2)C1)C(C)(C)n1cncn1,[M+H]+,114860,114862,279.21794,34,30.0,CC(NC1CCOC2(CCC2)C1)C(C)(C)n1cncn1,7
pos,val,656,POS-C004560,CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1,[M+H]+,336887,336889,318.18524,5,30.0,CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1,7
pos,val,657,POS-C004568,CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cccc(Cl)c3)CC2)n1C,[M+H]+,186003,186005,396.12555,46,60.0,CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cc(Cl)ccc3)CC2)n1C,7
pos,val,658,POS-C004570,CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1,[M+H]+,42379,42381,291.09102,34,60.0,CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cscc1,4
pos,val,659,POS-C004594,CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1,[M+H]+,216314,216316,318.12553,16,15.0,CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1,4
pos,val,660,POS-C004601,CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O,[M+H]+,103492,103494,322.13975,11,15.0,CC(O)(CNC(=O)CCCc1cc2c(cc1)[nH]c(=O)[nH]2)C(=O)O,4
pos,val,661,POS-C004605,CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1,[M+H]+,134351,134353,308.1115,20,15.0,CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1,4
pos,val,662,POS-C004609,CC(O)(CNC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2,[M+H]+,213189,213191,347.14016,58,20.0,CC(O)(CNC(=O)NCc1ccc(F)cc1)c1cc2c(cc1)OCO2,4
pos,val,663,POS-C004624,CC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F,[M+H]+,201300,201302,398.08776,17,60.0,CC(O)(Cn1cncn1)c1c(C(F)(F)F)cc(Oc2ccc(Cl)cc2)cc1,7
pos,val,664,POS-C004651,CC(O)CCNC(=O)Nc1ccccc1N1CC2CCC1C2,[M+H]+,194274,194276,304.20195,32,20.0,CC(O)CCNC(=O)Nc1ccccc1N1CC2CCC1C2,7
pos,val,665,POS-C004659,CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1,[M+H]+,97377,97379,300.1455,11,30.0,CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1,7
pos,val,666,POS-C004661,CC(O)[C@H](C)[C@H](N)C(=O)O,[M+H]+,429091,429093,148.09682,115,20.0,CC(O)[C@H](C)[C@H](N)C(=O)O,4
pos,val,667,POS-C004662,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,[M+H]+,248501,248503,399.13308,72,20.0,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1,12
pos,val,668,POS-C004666,CC(O)c1ccc(-c2ccc(CNn3nnnc3N)o2)cc1,[M+H]+,67522,67524,301.14075,110,30.0,CC(O)c1ccc(-c2ccc(CNn3nnnc3N)o2)cc1,4
pos,val,669,POS-C004681,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F,[M+H]+,157896,157898,339.08387,4,20.0,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F,4
pos,val,670,POS-C004684,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,[M+H]+,471851,471853,455.05917,6,30.0,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,4
pos,val,671,POS-C004686,CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C/c1ccnn1C,[M+H]+,60325,60327,341.05666,61,60.0,CC(Oc1c(Cl)ccc(Cl)c1)C(=O)N/N=C/c1ccnn1C,4
pos,val,672,POS-C004687,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1cccs1,[M+H]+,280781,280783,338.12093,19,60.0,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1cccs1,4
pos,val,673,POS-C004691,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,[M+H]+,58843,58845,309.0459,78,20.0,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,4
pos,val,674,POS-C004705,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(n2nccn2)CC1,[M+H]+,181281,181283,345.15573,40,60.0,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(n2nccn2)CC1,12
pos,val,675,POS-C004729,CC(Oc1ccccc1)C(=O)N1CCCN(C2CCSC2)CC1,[M+H]+,234851,234853,335.17877,23,45.0,CC(Oc1ccccc1)C(=O)N1CCCN(C2CCSC2)CC1,7
pos,val,676,POS-C004737,CC(Oc1ccccc1)C(=O)NCC1CCN(c2cnccn2)CC1,[M+H]+,265439,265441,341.1972,57,60.0,CC(Oc1ccccc1)C(=O)NCC1CCN(c2cnccn2)CC1,7
pos,val,677,POS-C004747,CC(Oc1ccccc1)C(=O)NCc1ccnc(-c2ccsc2)c1,[M+H]+,246148,246150,339.11617,149,20.0,CC(Oc1ccccc1)C(=O)NCc1ccnc(-c2ccsc2)c1,7
pos,val,678,POS-C004748,CC(Oc1ccccc1)C(=O)NCc1cncc(-c2cccs2)c1,[M+H]+,246169,246171,339.11617,27,45.0,CC(Oc1ccccc1)C(=O)NCc1cncc(-c2cccs2)c1,7
pos,val,679,POS-C004756,CC(Oc1ccccc1)C(=O)Nc1ncccc1OCc1ccccc1,[M+H]+,308649,308651,349.15467,10,60.0,CC(Oc1ccccc1)C(=O)Nc1ncccc1OCc1ccccc1,7
pos,val,680,POS-C004771,CC(Oc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1,[M+H]+,353622,353624,409.1758,29,15.0,CC(Oc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1,7
pos,val,681,POS-C004781,CC(c1cc(F)ccc1F)N(C)C(=O)c1cnc(C2(C)OCCO2)s1,[M+H]+,170532,170534,369.1079,63,20.0,CC(c1c(F)ccc(F)c1)N(C)C(=O)c1cnc(C2(C)OCCO2)s1,7
pos,val,682,POS-C004785,CC(c1ccc(Cl)cc1)N1CCc2c(n(C)[nH]c2=O)C1,[M+H]+,98194,98196,292.12112,78,20.0,CC(c1ccc(Cl)cc1)N1CCc2c(C1)n(C)[nH]c2=O,4
pos,val,683,POS-C004792,CC(c1ccccc1)C(N)C(=O)O,[M+H]+,3654,3656,180.1019,104,20.0,CC(c1ccccc1)C(N)C(=O)O,4
pos,val,684,POS-C004799,CC(c1ccccc1)N1CCC1C(O)(c1ccccc1)c1ccccc1,[M+H]+,366833,366835,344.20089,29,20.0,CC(c1ccccc1)N1CCC1C(O)(c1ccccc1)c1ccccc1,7
pos,val,685,POS-C004807,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,[M+H]+,542417,542419,371.17655,9,20.0,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,7
pos,val,686,POS-C004842,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,[M+H]+,389693,389695,398.30535,5,15.0,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,4
pos,val,687,POS-C004845,CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,[M+H]+,237206,237208,293.21112,62,60.0,CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,7
pos,val,688,POS-C004852,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,[M+H]+,484363,484365,356.19687,30,60.0,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,7
pos,val,689,POS-C004860,CC1(C(=O)Nc2nc3c(s2)CNCC3)CCCC1,[M+H]+,50464,50466,266.13216,39,20.0,CC1(C(=O)Nc2nc3c(CNCC3)s2)CCCC1,4
pos,val,690,POS-C004876,CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1,[M+H]+,70081,70083,248.12812,95,20.0,CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1,7
pos,val,691,POS-C004882,CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,[M+H]+,351444,351446,451.16121,16,20.0,CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,9
pos,val,692,POS-C004888,CC1(C)C(=O)Nc2cc(C(=O)NCc3cccc(N4CCOCC4)n3)ccc21,[M+H]+,318412,318414,381.19212,12,20.0,CC1(C)C(=O)Nc2c1ccc(C(=O)NCc1nc(N3CCOCC3)ccc1)c2,7
pos,val,693,POS-C004893,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,[M+H]+,511655,511657,254.17507,18,60.0,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,7
pos,val,694,POS-C004897,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,[M+H]+,549845,549847,401.23225,70,20.0,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,12
pos,val,695,POS-C004901,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,[M+H]+,459606,459608,309.12674,49,60.0,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,12
pos,val,696,POS-C004911,CC1(C)C=Cc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1,[M+H]+,275871,275873,305.11722,53,60.0,CC1(C)C=Cc2c3oc(-c4ccccc4)cc(=O)c3ccc2O1,5
pos,val,697,POS-C004921,CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(NC(=O)c1cccs1)C(F)(F)F,[M+H]+,315247,315249,457.14034,21,20.0,CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(NC(=O)c1cccs1)C(F)(F)F,7
pos,val,698,POS-C004925,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,[M+H]+,538875,538877,320.17574,112,20.0,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,12
pos,val,699,POS-C004949,CC1(C)CC(NC(=O)C23CCC(C)(C2Br)C3(C)C)CC(C)(C)N1,[M+H]+,273064,273066,385.1849,32,20.0,CC1(C)CC(NC(=O)C23CCC(C)(C2Br)C3(C)C)CC(C)(C)N1,4
pos,val,700,POS-C004953,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,[M+H]+,488579,488581,341.22235,11,20.0,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,7
pos,val,701,POS-C004954,CC1(C)CC(NC(=O)Cn2ccc3ccccc32)CCO1,[M+H]+,186504,186506,287.1754,88,20.0,CC1(C)CC(NC(=O)Cn2ccc3ccccc32)CCO1,4
pos,val,702,POS-C004973,CC1(C)CC(NC(=O)c2cnn(-c3ccccc3F)c2)CCO1,[M+H]+,179302,179304,318.16123,14,30.0,CC1(C)CC(NC(=O)c2cn(-c3ccccc3F)nc2)CCO1,7
pos,val,703,POS-C004980,CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,[M+H]+,342354,342356,394.22375,15,60.0,CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1,7
pos,val,704,POS-C004984,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,[M+H]+,475562,475564,311.18664,17,20.0,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,7
pos,val,705,POS-C004985,CC1(C)CC1C(=O)N1CCC(Oc2ncc(-c3ccncc3)cn2)CC1,[M+H]+,293189,293191,353.1972,17,60.0,CC1(C)CC1C(=O)N1CCC(Oc2ncc(-c3ccncc3)cn2)CC1,7
pos,val,706,POS-C005003,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21,[M+H]+,552184,552186,415.238,22,15.0,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,7
pos,val,707,POS-C005008,CC1(C)CCC(CNC(=O)Cc2nc3ncccn3n2)CC1,[M+H]+,151319,151321,302.19754,50,45.0,CC1(C)CCC(CNC(=O)Cc2nn3cccnc3n2)CC1,7
pos,val,708,POS-C005009,CC1(C)CCC(CNc2ncnc3ccc(F)cc23)O1,[M+H]+,98789,98791,276.15067,25,45.0,CC1(C)CCC(CNc2c3cc(F)ccc3ncn2)O1,7
pos,val,709,POS-C005018,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,[M+H]+,423209,423211,974.30279,8,30.0,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN5CCOCC5)CSc5ccccc5)cc4)cc3)CC2)C1,2
pos,val,710,POS-C005023,CC1(C)CCCC1c1nc(Cc2ccc3cn[nH]c3c2)no1,[M+H]+,180746,180748,297.17099,53,60.0,CC1(C)CCCC1c1nc(Cc2cc3c(cc2)cn[nH]3)no1,4
pos,val,711,POS-C005031,CC1(C)CCCN1C(=O)c1ccn(Cc2ccccc2)n1,[M+H]+,182821,182823,284.17574,113,20.0,CC1(C)CCCN1C(=O)c1nn(Cc2ccccc2)cc1,7
pos,val,712,POS-C005032,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,[M+H]+,463511,463513,331.16279,7,30.0,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,6
pos,val,713,POS-C005033,CC1(C)CCCNC1C(=O)O,[M+H]+,501956,501958,158.11755,61,60.0,CC1(C)CCCNC1C(=O)O,7
pos,val,714,POS-C005045,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M+H]+,555781,555783,605.38367,29,60.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,4
pos,val,715,POS-C005054,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,[M+H]+,426769,426771,1267.59535,6,20.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,2
pos,val,716,POS-C005059,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,[M+H]+,557137,557139,1225.62117,9,20.0,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,4
pos,val,717,POS-C005070,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,[M+H]+,459457,459459,342.12822,7,30.0,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,9
pos,val,718,POS-C005074,CC1(C)CN(C(=O)Cn2c(=O)cnc3ccccc32)C1c1ccccc1,[M+H]+,311006,311008,348.17065,92,20.0,CC1(C)CN(C(=O)Cn2c(=O)cnc3ccccc32)C1c1ccccc1,4
pos,val,719,POS-C005076,CC1(C)CN(C(=O)NCc2ccccc2Cn2cccn2)CCCN1,[M+H]+,270515,270517,342.22884,17,15.0,CC1(C)CN(C(=O)NCc2ccccc2Cn2cccn2)CCCN1,4
pos,val,720,POS-C005084,CC1(C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1c1ccccc1,[M+H]+,257597,257599,344.13149,21,15.0,CC1(C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1c1ccccc1,4
pos,val,721,POS-C005089,CC1(C)CN(c2ncnc3[nH]ncc23)Cc2ccccc2O1,[M+H]+,131656,131658,296.15059,110,20.0,CC1(C)CN(c2c3cn[nH]c3ncn2)Cc2ccccc2O1,7
pos,val,722,POS-C005090,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O,[M+H]+,514181,514183,338.09914,52,60.0,CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O,5
pos,val,723,POS-C005092,CC1(C)CNC(=O)C1NCc1nnc(-c2ccccc2)o1,[M+H]+,100098,100100,287.15025,24,60.0,CC1(C)CNC(=O)C1NCc1nnc(-c2ccccc2)o1,7
pos,val,724,POS-C005107,CC1(C)C[C@@H]1C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1,[M+H]+,191649,191651,274.18016,103,60.0,CC1(C)C[C@@H]1C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1,7
pos,val,725,POS-C005115,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,[M+H]+,330966,330968,422.08625,7,45.0,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,3
pos,val,726,POS-C005121,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,[M+H]+,494271,494273,411.22783,8,20.0,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,7
pos,val,727,POS-C005133,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21,[M+H]+,465702,465704,368.10756,19,20.0,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,4
pos,val,728,POS-C005135,CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,122177,122179,287.0914,6,20.0,CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12,4
pos,val,729,POS-C005137,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,[M+H]+,387691,387693,455.20643,10,20.0,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,4
pos,val,730,POS-C005157,CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O,[M+H]+,62436,62438,247.09649,92,20.0,CC1(C)Oc2c(cc3ccc(=O)oc3c2)C[C@@H]1O,4
pos,val,731,POS-C005177,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,[M+H]+,495262,495264,595.1527,72,20.0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,4
pos,val,732,POS-C005178,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[M+H]+,542909,542911,540.12173,13,20.0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,12
pos,val,733,POS-C005186,CC1(C)[C@H](C(=O)O)[C@H]1c1ccncc1Cl,[M+H]+,12641,12643,226.06293,36,60.0,CC1(C)[C@H](C(=O)O)[C@H]1c1c(Cl)cncc1,7
pos,val,734,POS-C005195,CC1(CC(=O)N/N=C/c2c(Cl)cccc2Cl)OCCO1,[M+H]+,41138,41140,317.04542,18,20.0,CC1(CC(=O)N/N=C/c2c(Cl)cccc2Cl)OCCO1,3
pos,val,735,POS-C005199,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,[M+H]+,476885,476887,272.20089,35,60.0,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,4
pos,val,736,POS-C005222,CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1,[M+H]+,170008,170010,377.10428,6,15.0,CC1(N)CCN(c2nc3n[nH]c(-c4c(Cl)c(Cl)ccc4)c3nc2)CC1,4
pos,val,737,POS-C005228,CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1,[M+H]+,135485,135487,283.15534,29,30.0,CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1,7
pos,val,738,POS-C005229,CC1(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1,[M+H]+,171227,171229,304.13435,29,15.0,CC1(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1,4
pos,val,739,POS-C005231,CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1,[M+H]+,64552,64554,334.09684,24,60.0,CC1(NC(=O)c2cc3c(cc2)-n2ncnc2NS3(=O)=O)CCC1,4
pos,val,740,POS-C005232,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1,[M+H]+,450030,450032,235.10772,65,20.0,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,7
pos,val,741,POS-C005235,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,[M+H]+,4537,4539,291.04677,19,20.0,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,4
pos,val,742,POS-C005236,CC1(NS(=O)(=O)c2cc(Cl)cnc2N)CCOC1,[M+H]+,4251,4253,292.05172,33,60.0,CC1(NS(=O)(=O)c2c(N)ncc(Cl)c2)CCOC1,4
pos,val,743,POS-C005240,CC1(O)CCCN(C(=O)NC2CCN(c3ccccc3)C2=O)C1,[M+H]+,190063,190065,318.18122,39,60.0,CC1(O)CCCN(C(=O)NC2CCN(c3ccccc3)C2=O)C1,7
pos,val,744,POS-C005245,CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1,[M+H]+,345135,345137,399.23907,66,20.0,CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1,7
pos,val,745,POS-C005261,CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O,[M+H]+,363308,363310,460.16154,61,20.0,CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O,4
pos,val,746,POS-C005262,CC1(c2cccc(NC(=O)CCC3CCNCC3)c2)NC(=O)NC1=O,[M+H]+,231632,231634,345.19212,34,60.0,CC1(c2cc(NC(=O)CCC3CCNCC3)ccc2)NC(=O)NC1=O,7
pos,val,747,POS-C005268,CC1(c2nc(-c3ccnc(N4CCOCC4)c3)no2)CC1,[M+H]+,100196,100198,287.15025,34,20.0,CC1(c2nc(-c3cc(N4CCOCC4)ncc3)no2)CC1,7
pos,val,748,POS-C005277,CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C,[M+H]+,396810,396812,459.32173,13,45.0,CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C,7
pos,val,749,POS-C005294,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1,[M+H]+,361516,361518,513.08035,52,20.0,CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2c(F)cc(Cl)cc2)N=C(c2cc(Cl)ncc2)N1,6
pos,val,750,POS-C005298,CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccsc2)C2=C(CCCC2=O)N1,[M+H]+,311180,311182,380.14272,150,20.0,CC1=C(C(=O)Nc2cccc(C)n2)C(c2cscc2)C2=C(CCCC2=O)N1,4
pos,val,751,POS-C005299,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1,[M+H]+,167449,167451,328.11142,56,20.0,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1,4
pos,val,752,POS-C005300,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C,[M+H]+,249929,249931,338.13216,58,20.0,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C,4
pos,val,753,POS-C005302,CC1=C(C(=O)Nc2ccccc2)SCCO1,[M+H]+,25753,25755,236.07398,37,30.0,CC1=C(C(=O)Nc2ccccc2)SCCO1,4
pos,val,754,POS-C005310,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,[M+H]+,139374,139376,350.1169,14,20.0,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,4
pos,val,755,POS-C005315,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,[M+H]+,412485,412487,583.25511,121,20.0,CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,15
pos,val,756,POS-C005317,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,[M+H]+,67537,67539,301.14075,28,20.0,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,12
pos,val,757,POS-C005341,CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C12,[M+H]+,422770,422772,903.49479,35,60.0,CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C12,7
pos,val,758,POS-C005348,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,[M+H]+,500318,500320,1031.54214,8,60.0,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,7
pos,val,759,POS-C005356,CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21,[M+H]+,402737,402739,458.23258,12,45.0,CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2,7
pos,val,760,POS-C005358,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1,[M+H]+,315836,315838,430.12536,40,20.0,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1,4
pos,val,761,POS-C005379,CC1=CC(=O)C2C(C)(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@H](O)CO,[M+H]+,302176,302178,339.25299,105,30.0,CC1=CC(=O)C2C(C)(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@H](O)CO,9
pos,val,762,POS-C005386,CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,272538,272540,387.20134,44,20.0,CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,9
pos,val,763,POS-C005387,CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,273050,273052,389.21699,98,20.0,CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
pos,val,764,POS-C005393,CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2ccoc2)OC1=O,[M+H]+,260952,260954,331.154,81,60.0,CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2cocc2)OC1=O,7
pos,val,765,POS-C005400,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21,[M+H]+,217953,217955,329.14958,49,60.0,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21,7
pos,val,766,POS-C005417,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,[M+H]+,515331,515333,255.19547,25,15.0,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,4
pos,val,767,POS-C005425,CC1=NC(C)C(=O)Nc2cc(Br)ccc21,[M+H]+,447692,447694,267.01275,84,60.0,CC1=NC(C)C(=O)Nc2c1ccc(Br)c2,4
pos,val,768,POS-C005431,CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1,[M+H]+,12478,12480,325.06736,64,20.0,CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1,12
pos,val,769,POS-C005432,CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,[M+H]+,101781,101783,339.07027,45,20.0,CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,4
pos,val,770,POS-C005433,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,[M+H]+,289598,289600,338.1863,76,20.0,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,4
pos,val,771,POS-C005436,CC1=NN(C)C(=O)C1CC(=O)O,[M+H]+,558053,558055,171.07642,146,20.0,CC1=NN(C)C(=O)C1CC(=O)O,7
pos,val,772,POS-C005437,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1,[M+H]+,362052,362054,446.13466,28,20.0,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2c([N+](=O)[O-])cc(C)c(C)c2)o1,4
pos,val,773,POS-C005439,CC1=NN(c2ccc(C(=O)O)cc2)CC1,[M+H]+,13051,13053,205.09715,80,60.0,CC1=NN(c2ccc(C(=O)O)cc2)CC1,7
pos,val,774,POS-C005441,CC1=NN(c2ccccc2)C(=O)C1,[M+H]+,502691,502693,175.08659,31,20.0,CC1=NN(c2ccccc2)C(=O)C1,12
pos,val,775,POS-C005442,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,[M+H]+,239150,239152,423.08301,106,20.0,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,7
pos,val,776,POS-C005448,CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C,[M+H]+,151655,151657,334.18737,36,20.0,CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C,7
pos,val,777,POS-C005450,CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1,[M+H]+,176777,176779,310.16624,58,45.0,CC1=NOC(CNc2nc(-c3cnccc3)nc3c2CCC3)C1,7
pos,val,778,POS-C005454,CC1=Nc2cccc(C(=O)O)c2C1(C)C,[M+H]+,449614,449616,204.1019,25,20.0,CC1=Nc2cccc(C(=O)O)c2C1(C)C,7
pos,val,779,POS-C005468,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,[M+H]+,549794,549796,513.19665,13,15.0,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,7
pos,val,780,POS-C005475,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1,[M+H]+,534199,534201,345.13326,16,20.0,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,4
pos,val,781,POS-C005480,CC1CC(=O)NC(=S)N1c1ccc(Oc2ccccc2)cc1,[M+H]+,164563,164565,313.10053,85,20.0,CC1CC(=O)NC(=S)N1c1ccc(Oc2ccccc2)cc1,4
pos,val,782,POS-C005484,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,[M+H]+,370592,370594,511.181,15,60.0,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,7
pos,val,783,POS-C005487,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,[M+H]+,515170,515172,281.18597,19,20.0,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,4
pos,val,784,POS-C005491,CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1,[M+H]+,229865,229867,318.16998,27,60.0,CC1CC(C(=O)O)CN(C(=O)Cc2cc3c(cc2)OCCC3)C1,7
pos,val,785,POS-C005499,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O,[M+H]+,290663,290665,382.18737,63,60.0,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc3nccnc3cc1)C2=O,7
pos,val,786,POS-C005506,CC1CC(C)CN(C(C)(C)CNC(=O)NCCc2ccccn2)C1,[M+H]+,272899,272901,333.26489,100,20.0,CC1CC(C)CN(C(C)(C)CNC(=O)NCCc2ccccn2)C1,7
pos,val,787,POS-C005516,CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(F)cc2)C1,[M+H]+,216822,216824,326.17755,137,20.0,CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(F)cc2)C1,5
pos,val,788,POS-C005517,CC1CC(C)CN(c2nnc(C3CCC3)n2CC(=O)N(C)C)C1,[M+H]+,197525,197527,320.24449,150,20.0,CC1CC(C)CN(c2nnc(C3CCC3)n2CC(=O)N(C)C)C1,7
pos,val,789,POS-C005531,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1,[M+H]+,460197,460199,344.14387,43,60.0,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,4
pos,val,790,POS-C005541,CC1CC1C(=O)NCC(=O)O,[M+H]+,431485,431487,158.08117,50,20.0,CC1CC1C(=O)NCC(=O)O,4
pos,val,791,POS-C005544,CC1CC1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12,[M+H]+,22478,22480,285.09577,115,20.0,CC1CC1C(=O)Nc1n[nH]c2c1ccc(C(F)(F)F)n2,7
pos,val,792,POS-C005546,CC1CC1c1nc(-c2ccccc2OC(F)(F)F)no1,[M+H]+,36752,36754,285.08454,10,20.0,CC1CC1c1nc(-c2ccccc2OC(F)(F)F)no1,4
pos,val,793,POS-C005556,CC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1,[M+H]+,197977,197979,286.27405,15,30.0,CC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1,4
pos,val,794,POS-C005575,CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1ccc(O)c(O)c1,[M+H]+,404177,404179,501.28468,16,60.0,CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1cc(O)c(O)cc1,7
pos,val,795,POS-C005588,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,[M+H]+,400682,400684,516.25919,25,20.0,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(=O)O)C(=O)O)Cc3c1O2,7
pos,val,796,POS-C005597,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,[M+H]+,478833,478835,393.15329,47,60.0,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,7
pos,val,797,POS-C005622,CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1,[M+H]+,195826,195828,319.21285,27,60.0,CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1,7
pos,val,798,POS-C005625,CC1CCCCN1C(=O)Cn1c(=O)sc2ccccc2c1=O,[M+H]+,134906,134908,319.11109,97,20.0,CC1CCCCN1C(=O)Cn1c(=O)sc2ccccc2c1=O,7
pos,val,799,POS-C005635,CC1CCCCN1Cc1ccc(C(=O)O)s1,[M+H]+,30812,30814,240.10528,5,20.0,CC1CCCCN1Cc1ccc(C(=O)O)s1,15
pos,val,800,POS-C005636,CC1CCCCN1S(=O)(=O)N(C)CC(=O)O,[M+H]+,443523,443525,251.106,39,20.0,CC1CCCCN1S(=O)(=O)N(C)CC(=O)O,4
pos,val,801,POS-C005646,CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O,[M+H]+,104794,104796,278.13868,53,20.0,CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O,4
pos,val,802,POS-C005647,CC1CCCN(C(=O)Cc2cccn2-c2ccc(F)cc2)C1,[M+H]+,220535,220537,301.17107,23,30.0,CC1CCCN(C(=O)Cc2cccn2-c2ccc(F)cc2)C1,7
pos,val,803,POS-C005660,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,[M+H]+,553510,553512,489.28602,24,60.0,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,7
pos,val,804,POS-C005667,CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1,[M+H]+,48104,48106,284.0951,17,20.0,CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1,4
pos,val,805,POS-C005673,CC1CCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1,[M+H]+,43778,43780,258.13494,62,20.0,CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1,4
pos,val,806,POS-C005674,CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O,[M+H]+,75481,75483,313.12165,10,15.0,CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O,4
pos,val,807,POS-C005684,CC1CCN(C(=O)C2CCCN2C(=O)c2ccccc2)CC1,[M+H]+,230724,230726,301.19105,21,60.0,CC1CCN(C(=O)C2CCCN2C(=O)c2ccccc2)CC1,4
pos,val,808,POS-C005694,CC1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1,[M+H]+,354365,354367,445.13472,72,20.0,CC1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1,4
pos,val,809,POS-C005700,CC1CCN(C(=O)Cn2cc(C(O)c3ccccc3)nn2)CC1,[M+H]+,187756,187758,315.18155,105,20.0,CC1CCN(C(=O)Cn2cc(C(O)c3ccccc3)nn2)CC1,4
pos,val,810,POS-C005708,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,[M+H]+,540975,540977,374.25505,4,20.0,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,7
pos,val,811,POS-C005715,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,[M+H]+,30343,30345,252.13427,150,20.0,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,4
pos,val,812,POS-C005728,CC1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1,[M+H]+,320973,320975,340.19072,82,20.0,CC1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1,7
pos,val,813,POS-C005735,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,[M+H]+,524837,524839,317.14958,9,15.0,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,7
pos,val,814,POS-C005737,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,[M+H]+,546481,546483,373.24857,88,20.0,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,7
pos,val,815,POS-C005750,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,[M+H]+,236809,236811,353.18934,55,20.0,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,7
pos,val,816,POS-C005760,CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,[M+H]+,190556,190558,366.1482,31,20.0,CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,4
pos,val,817,POS-C005764,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,[M+H]+,488661,488663,433.1904,9,20.0,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,3
pos,val,818,POS-C005780,CC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,[M+H]+,133262,133264,304.12112,57,60.0,CC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,6
pos,val,819,POS-C005783,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,[M+H]+,530925,530927,323.19787,150,20.0,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,4
pos,val,820,POS-C005787,CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C,[M+H]+,476347,476349,329.1972,41,60.0,CC1CCN(c2nnc(-c3cc4c(cc3)OCCO4)n2C)CC1C,4
pos,val,821,POS-C005790,CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1ccc(Br)c(F)c1,[M+H]+,261118,261120,440.09796,27,20.0,CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1cc(F)c(Br)cc1,4
pos,val,822,POS-C005794,CC1CCOCCN1C(=O)Nc1cccc2c1OC(C)(C)C2,[M+H]+,192487,192489,305.18597,28,60.0,CC1CCOCCN1C(=O)Nc1cccc2c1OC(C)(C)C2,7
pos,val,823,POS-C005806,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,[M+H]+,457782,457784,301.11176,70,20.0,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,9
pos,val,824,POS-C005810,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,[M+H]+,509017,509019,262.0874,55,60.0,CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31,4
pos,val,825,POS-C005816,CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1,[M+H]+,127822,127824,265.14477,64,60.0,CC1CCc2c(C1)c(-c1cnccc1)c(C#N)c(N)n2,5
pos,val,826,POS-C005818,CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1,[M+H]+,282765,282767,337.13691,15,60.0,CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1,7
pos,val,827,POS-C005827,CC1CN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)CCN1c1nccn2cnnc12,[M+H]+,337162,337164,443.20016,50,20.0,CC1CN(C(=O)C2(c3c(F)cc(F)cc3)CCOCC2)CCN1c1nccn2cnnc12,4
pos,val,828,POS-C005829,CC1CN(C(=O)C2CCCc3[nH]ncc32)CC(=O)N1C,[M+H]+,75724,75726,277.1659,46,20.0,CC1CN(C(=O)C2CCCc3c2cn[nH]3)CC(=O)N1C,4
pos,val,829,POS-C005845,CC1CN(C(=O)Cn2cc(Br)ccc2=O)Cc2ccccc2O1,[M+H]+,165962,165964,377.04953,37,20.0,CC1CN(C(=O)Cn2cc(Br)ccc2=O)Cc2ccccc2O1,4
pos,val,830,POS-C005849,CC1CN(C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)O1,[M+H]+,197883,197885,312.26455,82,20.0,CC1CN(C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)O1,6
pos,val,831,POS-C005850,CC1CN(C(=O)NCC2(c3ccccc3)CCOCC2)CC(C)(C)O1,[M+H]+,300936,300938,347.23292,12,30.0,CC1CN(C(=O)NCC2(c3ccccc3)CCOCC2)CC(C)(C)O1,7
pos,val,832,POS-C005856,CC1CN(C(=O)NCc2cccc(N3CCOCC3)n2)C(C)CO1,[M+H]+,195909,195911,335.20777,7,20.0,CC1CN(C(=O)NCc2nc(N3CCOCC3)ccc2)C(C)CO1,7
pos,val,833,POS-C005869,CC1CN(C(=O)c2ccccc2OC(F)F)c2cccnc2O1,[M+H]+,120371,120373,321.10452,7,30.0,CC1CN(C(=O)c2ccccc2OC(F)F)c2c(nccc2)O1,7
pos,val,834,POS-C005882,CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1,[M+H]+,68691,68693,260.13935,25,20.0,CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1,7
pos,val,835,POS-C005888,CC1CN(C)CCN1CC1CCN(C(=O)CC2CCCC2)CC1,[M+H]+,273259,273261,322.28529,3,20.0,CC1CN(C)CCN1CC1CCN(C(=O)CC2CCCC2)CC1,7
pos,val,836,POS-C005889,CC1CN(C)c2ccccc2N(S(=O)(=O)c2cncc(Cl)c2)C1,[M+H]+,133354,133356,352.0881,20,20.0,CC1CN(C)c2ccccc2N(S(=O)(=O)c2cc(Cl)cnc2)C1,7
pos,val,837,POS-C005899,CC1CN(CC2CCCN2C(=O)CNC(=O)c2ncccc2O)CC(C)O1,[M+H]+,271461,271463,377.21833,150,20.0,CC1CN(CC2CCCN2C(=O)CNC(=O)c2c(O)cccn2)CC(C)O1,6
pos,val,838,POS-C005903,CC1CN(Cc2cc(-c3ccc(Cl)cc3)no2)C(C)CO1,[M+H]+,136686,136688,307.12078,65,30.0,CC1CN(Cc2cc(-c3ccc(Cl)cc3)no2)C(C)CO1,7
pos,val,839,POS-C005941,CC1COc2ccccc2CN1C(=O)Nc1ccn(CC(F)F)n1,[M+H]+,133835,133837,337.14706,14,20.0,CC1COc2ccccc2CN1C(=O)Nc1nn(CC(F)F)cc1,7
pos,val,840,POS-C005963,CC1Cc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,[M+H]+,118394,118396,306.04469,12,45.0,CC1Cc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,4
pos,val,841,POS-C005965,CC1Cc2ccccc2N1C(=O)c1nn(C)cc1I,[M+H]+,61420,61422,368.02544,52,20.0,CC1Cc2ccccc2N1C(=O)c1nn(C)cc1I,7
pos,val,842,POS-C005983,CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,[M+H]+,149939,149941,391.12349,85,20.0,CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,4
pos,val,843,POS-C005994,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,[M+H]+,412929,412931,741.22366,49,20.0,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,12
pos,val,844,POS-C006006,CC1OC2(CS1)CN1CCC2CC1,[M+H]+,5822,5824,200.11036,30,45.0,CC1OC2(CS1)CN1CCC2CC1,6
pos,val,845,POS-C006007,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O,[M+H]+,428345,428347,1365.63213,4,60.0,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O,4
pos,val,846,POS-C006013,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,[M+H]+,456998,457000,307.0911,32,60.0,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,7
pos,val,847,POS-C006021,CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O,[M+H]+,260312,260314,387.14854,60,20.0,CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O,4
pos,val,848,POS-C006023,CC1Oc2ccccc2OC1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1,[M+H]+,371853,371855,428.25438,19,60.0,CC1Oc2ccccc2OC1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1,7
pos,val,849,POS-C006025,CC1Oc2ccccc2OC1C(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,[M+H]+,377431,377433,431.20777,34,20.0,CC1Oc2ccccc2OC1C(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,5
pos,val,850,POS-C006030,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3,[M+H]+,549111,549113,440.19801,9,30.0,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,7
pos,val,851,POS-C006033,CC1c2ccsc2CCN1c1ccc(C#N)cn1,[M+H]+,453719,453721,256.09029,35,30.0,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,7
pos,val,852,POS-C006037,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,[M+H]+,483380,483382,339.17032,136,20.0,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,7
pos,val,853,POS-C006043,CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1,[M+H]+,292365,292367,325.19105,12,60.0,CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1,15
pos,val,854,POS-C006054,CCC(=O)N1CCCCC1C(=O)O,[M+H]+,442997,442999,186.11247,21,15.0,CCC(=O)N1CCCCC1C(=O)O,7
pos,val,855,POS-C006064,CCC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1,[M+H]+,112956,112958,306.19245,51,20.0,CCC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1,7
pos,val,856,POS-C006068,CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1,[M+H]+,395601,395603,482.26495,26,20.0,CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1,7
pos,val,857,POS-C006070,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,[M+H]+,319613,319615,451.20639,37,45.0,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1,7
pos,val,858,POS-C006074,CCC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(c5ccccn5)CC4)CC3=O)ccc21,[M+H]+,379649,379651,448.23432,14,30.0,CCC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(c5ccccn5)CC4)CC3=O)ccc21,7
pos,val,859,POS-C006076,CCC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2C1,[M+H]+,344359,344361,448.17231,10,60.0,CCC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2C1,7
pos,val,860,POS-C006077,CCC(=O)N1C[C@H]2OC(=O)N(C3CCN(CC(=O)N(C)C4CC4)CC3)[C@H]2C1,[M+H]+,272377,272379,379.23398,32,60.0,CCC(=O)N1C[C@H]2OC(=O)N(C3CCN(CC(=O)N(C)C4CC4)CC3)[C@H]2C1,4
pos,val,861,POS-C006088,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,[M+H]+,520409,520411,260.1645,12,20.0,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,4
pos,val,862,POS-C006112,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,[M+H]+,190240,190242,318.18122,57,20.0,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,4
pos,val,863,POS-C006119,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,[M+H]+,515763,515765,348.02298,30,20.0,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,4
pos,val,864,POS-C006126,CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,[M+H]+,379403,379405,497.20624,150,20.0,CCC(=O)Nc1cc(Oc2nc(Nc3c(OC)cc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1,4
pos,val,865,POS-C006131,CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1,[M+H]+,146205,146207,336.11988,18,60.0,CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1,4
pos,val,866,POS-C006135,CCC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3ccccc3OC)cc12,[M+H]+,308854,308856,397.13941,17,20.0,CCC(=O)OCc1c2cc(C(=O)Nc3ccccc3OC)c(=O)oc2c(C)nc1,4
pos,val,867,POS-C006136,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,[M+H]+,407274,407276,564.30847,4,20.0,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,12
pos,val,868,POS-C006137,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,[M+H]+,420325,420327,814.45835,19,20.0,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,11
pos,val,869,POS-C006138,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,346252,346254,345.24242,7,60.0,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4
pos,val,870,POS-C006143,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[M+H]+,549823,549825,401.23225,64,15.0,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,9
pos,val,871,POS-C006144,CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,[M+H]+,349277,349279,405.1445,19,45.0,CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O,4
pos,val,872,POS-C006155,CCC(C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1)c1ccccc1,[M+H]+,313538,313540,347.18664,61,20.0,CCC(C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1)c1ccccc1,7
pos,val,873,POS-C006162,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,[M+H]+,288720,288722,343.15717,71,20.0,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,7
pos,val,874,POS-C006170,CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1,[M+H]+,356747,356749,399.20785,35,20.0,CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1,4
pos,val,875,POS-C006174,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,[M+H]+,490214,490216,350.17507,23,30.0,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,4
pos,val,876,POS-C006184,CCC(C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1,[M+H]+,317060,317062,392.19442,33,30.0,CCC(C(=O)NCCc1nc2c(CCCC2)c(C(F)(F)F)n1)c1ccccc1,7
pos,val,877,POS-C006186,CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1,[M+H]+,257065,257067,336.18189,23,60.0,CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1,4
pos,val,878,POS-C006201,CCC(C(=O)Nc1c(C)nc2ccc(C)cn2c1=O)c1ccccc1,[M+H]+,284922,284924,336.17065,19,20.0,CCC(C(=O)Nc1c(C)nc2ccc(C)cn2c1=O)c1ccccc1,7
pos,val,879,POS-C006207,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,[M+H]+,311510,311512,364.14781,4,20.0,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,5
pos,val,880,POS-C006215,CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1,[M+H]+,101243,101245,303.12741,74,20.0,CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1,7
pos,val,881,POS-C006218,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,[M+H]+,17420,17422,257.09544,46,60.0,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,4
pos,val,882,POS-C006221,CCC(C(=O)O)N1CCCC1=O,[M+H]+,501755,501757,172.09682,74,20.0,CCC(C(=O)O)N1CCCC1=O,7
pos,val,883,POS-C006224,CCC(C(=O)O)n1cc(C)cn1,[M+H]+,558589,558591,169.09715,31,20.0,CCC(C(=O)O)n1cc(C)cn1,7
pos,val,884,POS-C006228,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,[M+H]+,447940,447942,263.10019,72,60.0,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,7
pos,val,885,POS-C006229,CCC(C(=O)O)n1nc(C(F)(F)F)cc1C,[M+H]+,439984,439986,237.08454,12,20.0,CCC(C(=O)O)n1nc(C(F)(F)F)cc1C,4
pos,val,886,POS-C006244,CCC(C)(C)C1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1,[M+H]+,301173,301175,359.22639,33,45.0,CCC(C)(C)C1CCc2c(C1)c1c(N3CCN(C)CC3)ncnc1s2,4
pos,val,887,POS-C006246,CCC(C)(C)N=C(N)NC#N,[M+H]+,431984,431986,155.12912,14,60.0,CCC(C)(C)N=C(N)NC#N,3
pos,val,888,POS-C006247,CCC(C)(C)N=C(NC#N)Nc1cccnc1,[M+H]+,506149,506151,232.15567,24,20.0,CCC(C)(C)N=C(NC#N)Nc1cnccc1,4
pos,val,889,POS-C006248,CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1,[M+H]+,233382,233384,428.11308,12,60.0,CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1,6
pos,val,890,POS-C006249,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,[M+H]+,471748,471750,302.26897,71,20.0,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,4
pos,val,891,POS-C006254,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,[M+H]+,501067,501069,1573.89884,3,60.0,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,1
pos,val,892,POS-C006260,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO,[M+H]+,321368,321370,392.16231,14,20.0,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO,4
pos,val,893,POS-C006267,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O,[M+H]+,395542,395544,547.23179,12,60.0,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O,7
pos,val,894,POS-C006272,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1,[M+H]+,370825,370827,415.21151,127,60.0,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1,7
pos,val,895,POS-C006274,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1,[M+H]+,476441,476443,329.1972,33,20.0,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,4
pos,val,896,POS-C006292,CCC(C)C(O)C(=O)N1CCCC(Nc2ccccc2)C1,[M+H]+,195531,195533,291.2067,10,30.0,CCC(C)C(O)C(=O)N1CCCC(Nc2ccccc2)C1,7
pos,val,897,POS-C006308,CCC(C)C1NC(=O)C2CCCN2C1=O,[M+H]+,18445,18447,211.1441,10,30.0,CCC(C)C1NC(=O)C2CCCN2C1=O,4
pos,val,898,POS-C006317,CCC(C)Cc1nc(CC(=O)NCc2ccccc2F)no1,[M+H]+,141925,141927,306.16123,21,30.0,CCC(C)Cc1nc(CC(=O)NCc2ccccc2F)no1,7
pos,val,899,POS-C006328,CCC(C)NC(=O)C1CCNCC1,[M+H]+,6039,6041,185.16484,66,20.0,CCC(C)NC(=O)C1CCNCC1,7
pos,val,900,POS-C006332,CCC(C)NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,[M+H]+,355270,355272,452.17509,6,20.0,CCC(C)NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,4
pos,val,901,POS-C006341,CCC(C)NC(=O)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,[M+H]+,295307,295309,356.17911,64,20.0,CCC(C)NC(=O)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,4
pos,val,902,POS-C006347,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,[M+H]+,525892,525894,340.11325,37,20.0,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,7
pos,val,903,POS-C006358,CCC(C)SSc1ncc[nH]1,[M+H]+,431754,431756,189.05147,21,30.0,CCC(C)SSc1ncc[nH]1,4
pos,val,904,POS-C006382,CCC(C)c1ccccc1OCC(O)CSc1ccccn1,[M+H]+,229712,229714,318.15223,83,60.0,CCC(C)c1ccccc1OCC(O)CSc1ccccn1,12
pos,val,905,POS-C006383,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl,[M+H]+,129366,129368,386.04913,77,20.0,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1c(Cl)cc(Cl)cc1,4
pos,val,906,POS-C006389,CCC(C)n1nc(C(=O)O)cc1C,[M+H]+,442471,442473,183.1128,16,20.0,CCC(C)n1nc(C(=O)O)cc1C,6
pos,val,907,POS-C006392,CCC(C)n1nc(NC(=O)c2cc(Br)cn2C)cc1C,[M+H]+,72895,72897,339.0815,27,30.0,CCC(C)n1nc(NC(=O)c2cc(Br)cn2C)cc1C,7
pos,val,908,POS-C006396,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,[M+H]+,460186,460188,313.18344,13,20.0,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,7
pos,val,909,POS-C006401,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O,[M+H]+,342417,342419,394.22375,52,45.0,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O,7
pos,val,910,POS-C006410,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,[M+H]+,494952,494954,387.2067,24,60.0,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,7
pos,val,911,POS-C006413,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O,[M+H]+,508154,508156,292.14042,33,20.0,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,4
pos,val,912,POS-C006415,CCC(CC)(CO)CNc1ncccc1C(=O)N1CCc2ccccc21,[M+H]+,322824,322826,354.2176,9,30.0,CCC(CC)(CO)CNc1c(C(=O)N2CCc3ccccc32)cccn1,7
pos,val,913,POS-C006425,CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1,[M+H]+,299150,299152,341.23359,21,45.0,CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1,15
pos,val,914,POS-C006438,CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1,[M+H]+,360964,360966,390.24613,39,20.0,CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1,4
pos,val,915,POS-C006444,CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,[M+H]+,325729,325731,327.24309,24,20.0,CCC(CC)Nc1c(C)c(Oc2c(C)cc(C)cc2C)nc(C)c1,3
pos,val,916,POS-C006448,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N,[M+H]+,115266,115268,329.21833,33,20.0,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N,15
pos,val,917,POS-C006449,CCC(CC)c1cc(C)nc2c(I)c(C)nn12,[M+H]+,48696,48698,344.06182,19,45.0,CCC(CC)c1cc(C)nc2c(I)c(C)nn12,7
pos,val,918,POS-C006453,CCC(CC)n1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1,[M+H]+,227353,227355,314.1863,33,60.0,CCC(CC)n1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1,4
pos,val,919,POS-C006462,CCC(CC)n1ncc(C(=O)N2CCNC(=O)C2)c1C,[M+H]+,78069,78071,279.18155,55,20.0,CCC(CC)n1ncc(C(=O)N2CCNC(=O)C2)c1C,4
pos,val,920,POS-C006467,CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12,[M+H]+,357875,357877,393.2285,31,60.0,CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12,7
pos,val,921,POS-C006471,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,[M+H]+,471205,471207,352.16894,16,20.0,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,7
pos,val,922,POS-C006475,CCC(CO)N1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1,[M+H]+,192325,192327,338.18745,17,60.0,CCC(CO)N1CCN(C(=O)c2c(F)ccc(NC(C)=O)c2)CC1,7
pos,val,923,POS-C006480,CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C,[M+H]+,316169,316171,426.15944,29,20.0,CCC(CO)NS(=O)(=O)c1c(C)ccc(-c2nnc3c4ccccc4c(C)nn23)c1,5
pos,val,924,POS-C006483,CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1cnn(-c2ccc(=O)[nH]n2)c1C,[M+H]+,257470,257472,416.1387,53,60.0,CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1c(C)n(-c2n[nH]c(=O)cc2)nc1,4
pos,val,925,POS-C006496,CCC(NC(=O)C1CCCNC1)c1ccc2c(c1)OCCO2,[M+H]+,192503,192505,305.18597,14,60.0,CCC(NC(=O)C1CCCNC1)c1cc2c(cc1)OCCO2,7
pos,val,926,POS-C006497,CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1,[M+H]+,268142,268144,396.16846,67,20.0,CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1,4
pos,val,927,POS-C006498,CCC(NC(=O)C1CCNCC1(F)F)C(=O)OC,[M+H]+,18410,18412,265.13583,90,60.0,CCC(NC(=O)C1CCNCC1(F)F)C(=O)OC,7
pos,val,928,POS-C006501,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,[M+H]+,268811,268813,327.21794,43,60.0,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,4
pos,val,929,POS-C006505,CCC(NC(=O)Cc1cncnc1)C1CCCCC1,[M+H]+,112193,112195,262.19139,34,45.0,CCC(NC(=O)Cc1cncnc1)C1CCCCC1,7
pos,val,930,POS-C006506,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,[M+H]+,526106,526108,323.15208,40,60.0,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,7
pos,val,931,POS-C006518,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,[M+H]+,210825,210827,327.13393,20,20.0,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,4
pos,val,932,POS-C006519,CCC(NC(=O)c1ccnc(C)n1)(C(=O)O)c1ccc(Cl)cc1,[M+H]+,125703,125705,334.09529,27,30.0,CCC(NC(=O)c1nc(C)ncc1)(C(=O)O)c1ccc(Cl)cc1,9
pos,val,933,POS-C006522,CCC(NC(=O)c1nnn(-c2ccccc2OC)c1-c1ccccn1)c1cccs1,[M+H]+,333050,333052,420.14887,28,20.0,CCC(NC(=O)c1nnn(-c2ccccc2OC)c1-c1ccccn1)c1cccs1,7
pos,val,934,POS-C006523,CCC(NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1)c1cccs1,[M+H]+,311797,311799,392.15396,44,20.0,CCC(NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1)c1cccs1,4
pos,val,935,POS-C006531,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,[M+H]+,555983,555985,769.47327,58,20.0,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,4
pos,val,936,POS-C006534,CCC(O)c1nc2ccccc2n1CC(=O)N1CCOCC1,[M+H]+,145644,145646,304.16557,8,20.0,CCC(O)c1nc2ccccc2n1CC(=O)N1CCOCC1,7
pos,val,937,POS-C006539,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,[M+H]+,468597,468599,335.1224,8,30.0,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,7
pos,val,938,POS-C006540,CCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)c1ccccc1,[M+H]+,278796,278798,323.12779,21,60.0,CCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)c1ccccc1,7
pos,val,939,POS-C006550,CCC(Sc1ccc2nnc(-c3cccc(F)c3)n2n1)C(=O)OC,[M+H]+,123719,123721,347.09725,36,30.0,CCC(Sc1ccc2nnc(-c3cccc(F)c3)n2n1)C(=O)OC,7
pos,val,940,POS-C006561,CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC,[M+H]+,462283,462285,360.11249,53,30.0,CCC(Sc1c2nnn(-c3ccc(OC)cc3)c2ncn1)C(=O)OC,4
pos,val,941,POS-C006562,CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21,[M+H]+,373477,373479,470.11038,11,15.0,CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21,4
pos,val,942,POS-C006568,CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21,[M+H]+,369214,369216,381.20603,45,20.0,CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21,4
pos,val,943,POS-C006576,CCC1(C)CN(C(=O)NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)C1,[M+H]+,302148,302150,392.26562,12,15.0,CCC1(C)CN(C(=O)NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2c(C)n(C)nc2)C1,7
pos,val,944,POS-C006579,CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2ccc(F)cc12,[M+H]+,174748,174750,319.14525,17,20.0,CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2c1cc(F)cc2,7
pos,val,945,POS-C006582,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,[M+H]+,519352,519354,301.1659,81,20.0,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,5
pos,val,946,POS-C006583,CCC1(C)COCCN1C(=O)c1ccnc(C2CC2)n1,[M+H]+,108313,108315,276.17065,28,20.0,CCC1(C)COCCN1C(=O)c1nc(C2CC2)ncc1,7
pos,val,947,POS-C006595,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O,[M+H]+,531063,531065,346.17613,14,20.0,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,4
pos,val,948,POS-C006596,CCC1(CC)NC(=O)N(CC(=O)NCc2ccnc(-n3ccnc3)c2)C1=O,[M+H]+,226430,226432,371.18261,129,20.0,CCC1(CC)NC(=O)N(CC(=O)NCc2cc(-n3ccnc3)ncc2)C1=O,5
pos,val,949,POS-C006601,CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1,[M+H]+,46660,46662,307.10864,18,60.0,CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1,7
pos,val,950,POS-C006602,CCC1(CNC(=O)c2cnc3c(c2)NC(=O)CS3)CCC1,[M+H]+,102792,102794,306.12707,64,20.0,CCC1(CNC(=O)c2cc3c(nc2)SCC(=O)N3)CCC1,7
pos,val,951,POS-C006609,CCC1(CO)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1,[M+H]+,292219,292221,325.19105,17,60.0,CCC1(CO)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1,7
pos,val,952,POS-C006612,CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1,[M+H]+,110515,110517,295.16523,33,60.0,CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1,4
pos,val,953,POS-C006615,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1,[M+H]+,510676,510678,283.12078,52,20.0,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,4
pos,val,954,POS-C006617,CCC1(O)CCN(C(=O)Nc2ccc(N3CCCCC3)nc2)C1,[M+H]+,195848,195850,319.21285,17,30.0,CCC1(O)CCN(C(=O)Nc2cnc(N3CCCCC3)cc2)C1,7
pos,val,955,POS-C006623,CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1,[M+H]+,16964,16966,274.05661,44,20.0,CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1,4
pos,val,956,POS-C006636,CCC1=C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,[M+H]+,317641,317643,337.19105,103,20.0,CCC1=C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,4
pos,val,957,POS-C006642,CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1ccc(OC)c(OC)c1,[M+H]+,354849,354851,392.19687,55,60.0,CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1cc(OC)c(OC)cc1,4
pos,val,958,POS-C006644,CCC1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1,[M+H]+,252364,252366,309.15975,73,20.0,CCC1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1,7
pos,val,959,POS-C006645,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,[M+H]+,504326,504328,301.01823,38,20.0,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,9
pos,val,960,POS-C006647,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1,[M+H]+,454719,454721,280.14558,40,20.0,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,4
pos,val,961,POS-C006649,CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1,[M+H]+,154200,154202,359.16352,32,60.0,CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1,4
pos,val,962,POS-C006650,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12,[M+H]+,180403,180405,349.12165,26,60.0,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c2ncccc2ccc1C,7
pos,val,963,POS-C006654,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,[M+H]+,50210,50212,266.14992,41,60.0,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,4
pos,val,964,POS-C006664,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,[M+H]+,150610,150612,322.15837,40,20.0,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,12
pos,val,965,POS-C006665,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,[M+H]+,395338,395340,479.26528,4,20.0,CCC1CCCCN1CCCNC(=O)c1cc2c(cc1)c(=O)n(Cc1ccc(OC)cc1)c(=O)[nH]2,7
pos,val,966,POS-C006666,CCC1CCCCN1S(=O)(=O)c1ccc2ccccc2c1,[M+H]+,185352,185354,304.13658,20,30.0,CCC1CCCCN1S(=O)(=O)c1ccc2ccccc2c1,4
pos,val,967,POS-C006673,CCC1CCc2c(sc3ncnc(N4CCC(C)CC4)c23)C1,[M+H]+,233460,233462,316.18419,14,20.0,CCC1CCc2c(sc3ncnc(N4CCC(C)CC4)c23)C1,4
pos,val,968,POS-C006675,CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1,[M+H]+,52080,52082,332.10971,22,60.0,CCC1CCc2c(C1)sc(NC(=O)CN(C)S(C)(=O)=O)n2,7
pos,val,969,POS-C006685,CCC1CN(C)c2ccccc2CN1CC(=O)O,[M+H]+,455162,455164,249.15975,33,20.0,CCC1CN(C)c2ccccc2CN1CC(=O)O,7
pos,val,970,POS-C006689,CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2ncccc12,[M+H]+,318096,318098,349.20229,38,60.0,CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2c1cccn2,7
pos,val,971,POS-C006694,CCC1CN2C=NC(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)=CC2=N1,[M+H]+,290679,290681,382.18737,92,20.0,CCC1CN2C=NC(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)=CC2=N1,4
pos,val,972,POS-C006709,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,[M+H]+,484666,484668,422.17442,27,30.0,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,4
pos,val,973,POS-C006719,CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12,[M+H]+,335872,335874,346.19139,21,60.0,CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12,9
pos,val,974,POS-C006726,CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1,[M+H]+,230816,230818,317.18597,15,60.0,CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1,7
pos,val,975,POS-C006731,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,[M+H]+,150600,150602,322.15837,15,15.0,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,7
pos,val,976,POS-C006734,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,[M+H]+,526974,526976,349.23465,6,20.0,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,6
pos,val,977,POS-C006735,CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1,[M+H]+,77348,77350,308.17172,13,30.0,CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1,7
pos,val,978,POS-C006753,CCCC(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2[nH]1,[M+H]+,232216,232218,486.13844,40,15.0,CCCC(=O)Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@@H]3COP(=O)(O)O[C@H]3[C@H]1OC(=O)CCC)cn2,3
pos,val,979,POS-C006769,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,[M+H]+,470446,470448,302.1863,50,20.0,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,7
pos,val,980,POS-C006772,CCCC(C)NC(=O)C1CCCN(c2cnc3cc(F)c(F)cc3n2)C1,[M+H]+,263723,263725,363.19909,28,45.0,CCCC(C)NC(=O)C1CCCN(c2nc3cc(F)c(F)cc3nc2)C1,7
pos,val,981,POS-C006804,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,[M+H]+,550375,550377,473.13932,17,30.0,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,4
pos,val,982,POS-C006805,CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1,[M+H]+,353546,353548,425.15295,3,20.0,CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1,7
pos,val,983,POS-C006818,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,[M+H]+,470430,470432,302.1863,150,20.0,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,7
pos,val,984,POS-C006819,CCCCC(=O)N1CC(N2CCc3sccc3C2)C1,[M+H]+,110874,110876,279.15256,21,20.0,CCCCC(=O)N1CC(N2CCc3sccc3C2)C1,9
pos,val,985,POS-C006824,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N,[M+H]+,525776,525778,344.17172,24,60.0,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,7
pos,val,986,POS-C006825,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,[M+H]+,176242,176244,346.12199,14,20.0,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,7
pos,val,987,POS-C006833,CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1,[M+H]+,95215,95217,309.08229,12,20.0,CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1,7
pos,val,988,POS-C006846,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,[M+H]+,327867,327869,340.36862,45,30.0,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,4
pos,val,989,POS-C006850,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,[M+H]+,531280,531282,302.17507,23,20.0,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,12
pos,val,990,POS-C006862,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO,[M+H]+,373227,373229,394.33157,45,30.0,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO,4
pos,val,991,POS-C006863,CCCCC/C=C/C=C/C(=O)NCC(C)C,[M+H]+,79661,79663,224.20089,13,60.0,CCCCC/C=C/C=C/C(=O)NCC(C)C,4
pos,val,992,POS-C006867,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1,[M+H]+,417387,417389,741.29863,18,20.0,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1,15
pos,val,993,POS-C006882,CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1,[M+H]+,299900,299902,349.22858,6,45.0,CCCCC1CCN(CCCN2C(=O)COc3c2ccc(F)c3)CC1,5
pos,val,994,POS-C006886,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,[M+H]+,397062,397064,505.33845,102,20.0,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,7
pos,val,995,POS-C006887,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC,[M+H]+,152016,152018,294.16998,12,60.0,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC,7
pos,val,996,POS-C006894,CCCCCC(=O)Oc1ccccc1N1C(=O)C2CCCCC2C1=O,[M+H]+,296105,296107,344.18563,15,60.0,CCCCCC(=O)Oc1ccccc1N1C(=O)C2CCCCC2C1=O,4
pos,val,997,POS-C006898,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,[M+H]+,417087,417089,741.4631,41,60.0,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,4
pos,val,998,POS-C006908,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,[M+H]+,511777,511779,272.18563,32,20.0,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,4
pos,val,999,POS-C006911,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,[M+H]+,488912,488914,473.26059,74,20.0,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,5
pos,val,1000,POS-C006919,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,[M+H]+,361438,361440,480.30847,18,60.0,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,4
pos,val,1001,POS-C006921,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,[M+H]+,196856,196858,294.20637,18,20.0,CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1,12
pos,val,1002,POS-C006933,CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O,[M+H]+,413077,413079,549.28468,8,15.0,CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3c2ccc(O)c3)c1O,4
pos,val,1003,POS-C006934,CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,[M+H]+,382514,382516,444.28568,17,20.0,CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,4
pos,val,1004,POS-C006935,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO,[M+H]+,238479,238481,300.2897,34,15.0,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO,9
pos,val,1005,POS-C006937,CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1,[M+H]+,410030,410032,593.39088,3,15.0,CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1,9
pos,val,1006,POS-C006939,CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O,[M+H]+,419859,419861,859.45466,26,60.0,CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O,7
pos,val,1007,POS-C006941,CCCCCCCCCCCCCCC(O)C(O)C(N)CO,[M+H]+,238527,238529,318.30027,16,20.0,CCCCCCCCCCCCCCC(O)C(O)C(N)CO,7
pos,val,1008,POS-C006951,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,[M+H]+,238494,238496,302.30535,37,60.0,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,7
pos,val,1009,POS-C006954,CCCCCCCCCCCCN1CCCCCC1=O,[M+H]+,238421,238423,282.27914,3,20.0,CCCCCCCCCCCCN1CCCCCC1=O,12
pos,val,1010,POS-C006960,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,[M+H]+,476897,476899,272.20089,10,20.0,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,5
pos,val,1011,POS-C006971,CCCCCCCc1cc(=O)c2ccccc2n1O,[M+H]+,520355,520357,260.1645,127,20.0,CCCCCCCc1cc(=O)c2ccccc2n1O,4
pos,val,1012,POS-C006977,CCCCCCOC(=O)CCC(=O)CN,[M+H]+,19277,19279,216.15942,34,30.0,CCCCCCOC(=O)CCC(=O)CN,25
pos,val,1013,POS-C006984,CCCCCCOc1ccccc1C(N)=O,[M+H]+,50691,50693,222.14885,33,15.0,CCCCCCOc1ccccc1C(N)=O,4
pos,val,1014,POS-C006985,CCCCCCOc1nsnc1C1=CCCN(C)C1,[M+H]+,78721,78723,282.16346,15,20.0,CCCCCCOc1nsnc1C1=CCCN(C)C1,7
pos,val,1015,POS-C006999,CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21,[M+H]+,311972,311974,352.15433,53,45.0,CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21,7
pos,val,1016,POS-C007004,CCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,[M+H]+,266476,266478,349.16773,16,15.0,CCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,7
pos,val,1017,POS-C007007,CCCCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1,[M+H]+,354282,354284,397.16456,10,15.0,CCCCCOC(=O)COc1cc2c(cc1)c(=O)c(-c1ccccc1OC)co2,7
pos,val,1018,POS-C007008,CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,[M+H]+,322209,322211,431.17475,19,30.0,CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,7
pos,val,1019,POS-C007013,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,[M+H]+,557107,557109,1270.44563,7,60.0,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,5
pos,val,1020,POS-C007020,CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(C)c(C)sc3n12,[M+H]+,287986,287988,399.13078,44,60.0,CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(sc(C)c3C)n12,7
pos,val,1021,POS-C007025,CCCCCc1c(C)nn(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)c1C,[M+H]+,341464,341466,423.19616,9,20.0,CCCCCc1c(C)n(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)nc1C,7
pos,val,1022,POS-C007026,CCCCCc1cc(=O)c2ccccc2[nH]1,[M+H]+,69908,69910,216.13829,15,60.0,CCCCCc1cc(=O)c2ccccc2[nH]1,5
pos,val,1023,POS-C007027,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,[M+H]+,387734,387736,471.20134,21,20.0,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,7
pos,val,1024,POS-C007031,CCCCCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,[M+H]+,150527,150529,322.15837,35,45.0,CCCCCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,7
pos,val,1025,POS-C007035,CCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,[M+H]+,153820,153822,320.2081,68,20.0,CCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,7
pos,val,1026,POS-C007044,CCCCN(C)C(=O)C1CCN(C(=O)c2cn(C)c(=O)n2C)CC1,[M+H]+,197264,197266,337.22342,22,60.0,CCCCN(C)C(=O)C1CCN(C(=O)c2cn(C)c(=O)n2C)CC1,7
pos,val,1027,POS-C007050,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,[M+H]+,318692,318694,429.1591,6,20.0,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,7
pos,val,1028,POS-C007062,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,[M+H]+,531302,531304,302.17507,8,20.0,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,7
pos,val,1029,POS-C007070,CCCCN(CCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1,[M+H]+,360832,360834,491.22574,29,20.0,CCCCN(CCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1,7
pos,val,1030,POS-C007074,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,[M+H]+,538506,538508,385.12165,127,20.0,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,7
pos,val,1031,POS-C007082,CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1,[M+H]+,345682,345684,370.2489,21,60.0,CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1,4
pos,val,1032,POS-C007087,CCCCN1CCN(C(=O)CCC2CCN(c3cc(NCCC)ncn3)CC2)CC1,[M+H]+,361270,361272,417.33364,10,20.0,CCCCN1CCN(C(=O)CCC2CCN(c3cc(NCCC)ncn3)CC2)CC1,5
pos,val,1033,POS-C007089,CCCCN1CCN(S(=O)(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)CC1,[M+H]+,339227,339229,445.17042,12,20.0,CCCCN1CCN(S(=O)(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)CC1,7
pos,val,1034,POS-C007103,CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl,[M+H]+,62892,62894,344.06303,16,20.0,CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl,4
pos,val,1035,POS-C007106,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,[M+H]+,17953,17955,272.10634,25,20.0,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,4
pos,val,1036,POS-C007113,CCCCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1,[M+H]+,242633,242635,424.11465,26,20.0,CCCCNC(=O)c1c(-c2cnccc2)n(-c2c(Cl)ccc(C(F)(F)F)c2)nn1,7
pos,val,1037,POS-C007114,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,[M+H]+,18404,18406,304.09933,61,20.0,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,4
pos,val,1038,POS-C007121,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1,[M+H]+,520240,520242,348.14887,140,20.0,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,7
pos,val,1039,POS-C007123,CCCCNc1cc(C(=O)O)ccc1Oc1ccccc1,[M+H]+,177986,177988,286.14377,52,20.0,CCCCNc1cc(C(=O)O)ccc1Oc1ccccc1,7
pos,val,1040,POS-C007129,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,[M+H]+,381565,381567,464.27685,150,20.0,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,3
pos,val,1041,POS-C007135,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,[M+H]+,238404,238406,315.25299,19,20.0,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,4
pos,val,1042,POS-C007140,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,[M+H]+,472512,472514,312.10528,26,20.0,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,4
pos,val,1043,POS-C007141,CCCCOC(=O)c1ccc(N)cc1,[M+H]+,16876,16878,194.11755,25,20.0,CCCCOC(=O)c1ccc(N)cc1,7
pos,val,1044,POS-C007145,CCCCOC(=O)c1ccc(NC(=O)c2cc3n(n2)CCCO3)cc1,[M+H]+,221660,221662,344.16048,17,20.0,CCCCOC(=O)c1ccc(NC(=O)c2cc3n(n2)CCCO3)cc1,7
pos,val,1045,POS-C007146,CCCCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)nc1,[M+H]+,169756,169758,328.13508,7,60.0,CCCCOC(=O)c1cnc(Oc2cc3c(cc2)B(O)OC3)cc1,4
pos,val,1046,POS-C007151,CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1,[M+H]+,420076,420078,697.3782,8,60.0,CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1,4
pos,val,1047,POS-C007155,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,[M+H]+,197011,197013,309.21727,13,30.0,CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1,15
pos,val,1048,POS-C007183,CCCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,[M+H]+,129523,129525,305.10513,21,60.0,CCCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,7
pos,val,1049,POS-C007197,CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1,[M+H]+,261468,261470,413.1795,31,60.0,CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1,6
pos,val,1050,POS-C007198,CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1,[M+H]+,233877,233879,344.2081,61,20.0,CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1,4
pos,val,1051,POS-C007209,CCCCOc1ccc(S(=O)(=O)N2CCN(c3ncncc3C)CC2)cc1,[M+H]+,269329,269331,391.17984,80,20.0,CCCCOc1ccc(S(=O)(=O)N2CCN(c3ncncc3C)CC2)cc1,6
pos,val,1052,POS-C007215,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,[M+H]+,475255,475257,331.14747,31,30.0,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,7
pos,val,1053,POS-C007223,CCCCOc1ccccc1C(=O)Nc1onc2c1CC(C)CC2,[M+H]+,264251,264253,329.18597,45,20.0,CCCCOc1ccccc1C(=O)Nc1onc2c1CC(C)CC2,7
pos,val,1054,POS-C007227,CCCCP(=O)(O)CCCN,[M+H]+,432215,432217,180.11479,31,60.0,CCCCP(=O)(O)CCCN,4
pos,val,1055,POS-C007234,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,[M+H]+,508496,508498,318.13045,31,20.0,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,7
pos,val,1056,POS-C007239,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,[M+H]+,521183,521185,337.16927,81,20.0,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,7
pos,val,1057,POS-C007246,CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CCCC1=O,[M+H]+,299110,299112,441.15124,9,20.0,CCCCS(=O)(=O)Nc1cc2c(cc1)n(S(=O)(=O)CCCC)c1c2C(=O)CCC1,7
pos,val,1058,POS-C007248,CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1,[M+H]+,61928,61930,303.09102,18,20.0,CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1,15
pos,val,1059,POS-C007251,CCCC[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,[M+H]+,428197,428199,1204.86429,54,20.0,CCCC[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,7
pos,val,1060,POS-C007254,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,[M+H]+,485112,485114,363.22783,8,20.0,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,7
pos,val,1061,POS-C007259,CCCC[C@H](O)[C@@H]1CC(OC)=CC(=O)O1,[M+H]+,18624,18626,215.12778,55,15.0,CCCC[C@H](O)[C@@H]1CC(OC)=CC(=O)O1,7
pos,val,1062,POS-C007260,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12,[M+H]+,455149,455151,294.17246,29,20.0,CCCC[C@](C)(CO)Nc1c2ncc(F)cc2nc(N)n1,4
pos,val,1063,POS-C007263,CCCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCOCC1,[M+H]+,263689,263691,346.16807,127,60.0,CCCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCOCC1,4
pos,val,1064,POS-C007276,CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12,[M+H]+,484706,484708,362.1962,31,30.0,CCCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](C(=O)O)[C@H](C)CC,4
pos,val,1065,POS-C007285,CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1,[M+H]+,145355,145357,352.1148,144,20.0,CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1,7
pos,val,1066,POS-C007292,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,[M+H]+,479290,479292,306.16009,26,60.0,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,7
pos,val,1067,POS-C007294,CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,[M+H]+,302125,302127,348.24679,20,60.0,CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,7
pos,val,1068,POS-C007295,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,[M+H]+,532158,532160,336.21041,77,20.0,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,4
pos,val,1069,POS-C007300,CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1,[M+H]+,127810,127812,317.07768,35,30.0,CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1,7
pos,val,1070,POS-C007303,CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M+H]+,332509,332511,437.14873,88,60.0,CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,6
pos,val,1071,POS-C007310,CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,[M+H]+,410694,410696,525.28602,17,60.0,CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1,7
pos,val,1072,POS-C007314,CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1,[M+H]+,282977,282979,333.17099,60,45.0,CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1,15
pos,val,1073,POS-C007318,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,[M+H]+,554249,554251,557.30437,13,60.0,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,23
pos,val,1074,POS-C007321,CCCCn1c(-c2cccc(C)c2)nc2nc3ccccc3nc21,[M+H]+,282808,282810,317.17607,33,45.0,CCCCn1c(-c2cccc(C)c2)nc2nc3ccccc3nc21,7
pos,val,1075,POS-C007323,CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O,[M+H]+,232023,232025,409.15402,18,30.0,CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O,4
pos,val,1076,POS-C007333,CCCCn1ncc(NC(=O)N2CCOCC2C2CCCO2)c1C,[M+H]+,197272,197274,337.22342,39,30.0,CCCCn1ncc(NC(=O)N2CCOCC2C2CCCO2)c1C,7
pos,val,1077,POS-C007344,CCCCn1nnc(NCc2ccc(Br)cc2)n1,[M+H]+,28798,28800,310.06618,41,20.0,CCCCn1nnc(NCc2ccc(Br)cc2)n1,7
pos,val,1078,POS-C007359,CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1,[M+H]+,33454,33456,307.13222,41,20.0,CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1,4
pos,val,1079,POS-C007362,CCCN(CC(=O)O)C(=O)c1cccnc1OC,[M+H]+,29504,29506,253.11828,84,20.0,CCCN(CC(=O)O)C(=O)c1c(OC)nccc1,4
pos,val,1080,POS-C007366,CCCN(CC)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1,[M+H]+,211720,211722,355.14008,3,20.0,CCCN(CC)C(=O)c1cnc2c(c1)ccc1c2[nH]cc([N+](=O)[O-])c1=O,7
pos,val,1081,POS-C007369,CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1,[M+H]+,399763,399765,459.27545,8,45.0,CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1,7
pos,val,1082,POS-C007378,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,[M+H]+,475314,475316,331.14747,21,20.0,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,4
pos,val,1083,POS-C007379,CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,[M+H]+,354621,354623,409.20343,32,60.0,CCCN(CCC)C(=O)c1c(NC(=O)c2cc(F)ccc2)n(-c2ccccc2)nc1,4
pos,val,1084,POS-C007380,CCCN(CCC)C(=O)c1sc(COc2ccc(C)cc2)nc1C,[M+H]+,268269,268271,347.17877,47,30.0,CCCN(CCC)C(=O)c1c(C)nc(COc2ccc(C)cc2)s1,7
pos,val,1085,POS-C007386,CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1,[M+H]+,147811,147813,336.15856,24,60.0,CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1,6
pos,val,1086,POS-C007387,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,[M+H]+,475757,475759,327.16379,59,60.0,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,11
pos,val,1087,POS-C007403,CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,[M+H]+,229934,229936,318.16998,19,20.0,CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,9
pos,val,1088,POS-C007412,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,[M+H]+,165935,165937,345.0597,9,20.0,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,4
pos,val,1089,POS-C007426,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,[M+H]+,535530,535532,330.19762,28,60.0,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,7
pos,val,1090,POS-C007440,CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21,[M+H]+,74580,74582,250.14377,65,20.0,CCCN1CCO[C@@H]2c3c(ccc(O)c3)OC[C@H]21,7
pos,val,1091,POS-C007445,CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21,[M+H]+,302098,302100,396.23154,90,20.0,CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21,15
pos,val,1092,POS-C007447,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,[M+H]+,268652,268654,315.18895,62,60.0,CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,15
pos,val,1093,POS-C007448,CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1,[M+H]+,216419,216421,383.12355,29,20.0,CCCN1Cc2c(C1)c(NS(=O)(=O)c1ccccc1OC(F)F)ccc2,4
pos,val,1094,POS-C007450,CCCN=C1S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C,[M+H]+,354391,354393,461.12963,6,20.0,CCCN=C1S/C(=C\c2cc(Cl)c(OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1C,12
pos,val,1095,POS-C007451,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,[M+H]+,292044,292046,374.18745,20,15.0,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,4
pos,val,1096,POS-C007456,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,[M+H]+,505998,506000,323.11479,105,20.0,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,7
pos,val,1097,POS-C007457,CCCNC(=O)C1CCN(C(=O)C2CCOC2)CC1,[M+H]+,79075,79077,269.18597,18,20.0,CCCNC(=O)C1CCN(C(=O)C2CCOC2)CC1,7
pos,val,1098,POS-C007459,CCCNC(=O)CSC1=Nc2ccccc2NC(CC(=O)OC)=C1,[M+H]+,183699,183701,348.13764,91,60.0,CCCNC(=O)CSC1=Nc2ccccc2NC(CC(=O)OC)=C1,12
pos,val,1099,POS-C007486,CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F,[M+H]+,39714,39716,298.08202,150,20.0,CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F,7
pos,val,1100,POS-C007503,CCCOC(=O)c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,[M+H]+,246601,246603,339.13393,9,20.0,CCCOC(=O)c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,7
pos,val,1101,POS-C007504,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,[M+H]+,359118,359120,368.22202,37,20.0,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,4
pos,val,1102,POS-C007506,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,[M+H]+,78372,78374,311.17138,94,20.0,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,4
pos,val,1103,POS-C007525,CCCOc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1OCC,[M+H]+,264511,264513,393.14787,33,60.0,CCCOc1c(OCC)cc(C(=O)Nc2cc(NS(C)(=O)=O)ccc2)cc1,7
pos,val,1104,POS-C007527,CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,[M+H]+,378264,378266,450.20235,150,20.0,CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,7
pos,val,1105,POS-C007535,CCCOc1ccc(CN2CCC(NS(C)(=O)=O)C2)cn1,[M+H]+,78699,78701,314.15329,11,30.0,CCCOc1ccc(CN2CCC(NS(C)(=O)=O)C2)cn1,7
pos,val,1106,POS-C007536,CCCOc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cn1,[M+H]+,235929,235931,318.2176,27,20.0,CCCOc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cn1,7
pos,val,1107,POS-C007545,CCCOc1ccc(Oc2nc(NCC)nc(N(C)C)n2)nn1,[M+H]+,77448,77450,320.18295,17,20.0,CCCOc1ccc(Oc2nc(NCC)nc(N(C)C)n2)nn1,15
pos,val,1108,POS-C007546,CCCOc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,[M+H]+,113330,113332,314.14205,33,30.0,CCCOc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,4
pos,val,1109,POS-C007547,CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)cn2CC,[M+H]+,389503,389505,532.25882,47,60.0,CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1,13
pos,val,1110,POS-C007552,CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cccnc3)n2)cc1,[M+H]+,249522,249524,370.12199,150,20.0,CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cnccc3)n2)cc1,7
pos,val,1111,POS-C007574,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1,[M+H]+,308227,308229,382.15615,18,20.0,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1,4
pos,val,1112,POS-C007578,CCCOc1nc2ccccc2cc1C(=O)N1CCCNC(=O)C1,[M+H]+,221092,221094,328.16557,28,20.0,CCCOc1nc2ccccc2cc1C(=O)N1CCCNC(=O)C1,7
pos,val,1113,POS-C007583,CCCOc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1,[M+H]+,191508,191510,346.18737,8,60.0,CCCOc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1,7
pos,val,1114,POS-C007585,CCCOc1nccnc1NC1CCN(C(=O)C2CCCO2)CC1,[M+H]+,196023,196025,335.20777,58,20.0,CCCOc1nccnc1NC1CCN(C(=O)C2CCCO2)CC1,7
pos,val,1115,POS-C007627,CCCSCc1nnc2sc(-c3ccc4ccccc4c3)nn12,[M+H]+,165652,165654,341.08891,5,20.0,CCCSCc1nnc2sc(-c3ccc4ccccc4c3)nn12,4
pos,val,1116,POS-C007636,CCCSc1nc(NCCOCCO)c2sc3c(c2n1)COC(C)(C)C3,[M+H]+,236160,236162,398.15666,5,45.0,CCCSc1nc(NCCOCCO)c2sc3c(COC(C)(C)C3)c2n1,6
pos,val,1117,POS-C007644,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2C)n1,[M+H]+,322668,322670,467.13367,21,20.0,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2c(C)cc(C)cc2)n1,4
pos,val,1118,POS-C007649,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1,[M+H]+,261321,261323,439.10237,20,20.0,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1,4
pos,val,1119,POS-C007659,CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2,[M+H]+,409347,409349,565.30206,12,20.0,CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2,7
pos,val,1120,POS-C007666,CCC[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1,[M+H]+,154973,154975,329.2071,26,15.0,CCC[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1,4
pos,val,1121,POS-C007670,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)OC(C)(C)C,[M+H]+,269944,269946,340.20826,15,20.0,CCC[C@H](N[C@H]1CCc2c(C1)c(F)cc(F)c2)C(=O)OC(C)(C)C,15
pos,val,1122,POS-C007673,CCC[C@H]1CCCCN1,[M+H]+,436450,436452,128.14338,23,45.0,CCC[C@H]1CCCCN1,3
pos,val,1123,POS-C007679,CCCc1c(C(=O)NC2CCCC2)nnn1-c1ccc(Cl)cc1,[M+H]+,182228,182230,333.14767,103,30.0,CCCc1c(C(=O)NC2CCCC2)nnn1-c1ccc(Cl)cc1,4
pos,val,1124,POS-C007680,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,[M+H]+,522968,522970,345.11128,14,15.0,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,4
pos,val,1125,POS-C007684,CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cccc(F)c1,[M+H]+,227177,227179,347.18778,139,60.0,CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cc(F)ccc1,7
pos,val,1126,POS-C007686,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,[M+H]+,341698,341700,403.17513,55,60.0,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,7
pos,val,1127,POS-C007687,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,[M+H]+,244563,244565,372.10778,62,60.0,CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC,15
pos,val,1128,POS-C007700,CCCc1cc(=O)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]1,[M+H]+,172439,172441,375.09439,28,20.0,CCCc1cc(=O)nc(SCC(=O)Nc2c(C#N)c3c(CCC3)s2)[nH]1,7
pos,val,1129,POS-C007715,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,[M+H]+,320186,320188,384.19178,31,20.0,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,4
pos,val,1130,POS-C007720,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,[M+H]+,183877,183879,380.10971,46,60.0,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,4
pos,val,1131,POS-C007726,CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C,[M+H]+,398984,398986,561.21417,27,30.0,CCCc1c(C)sc(C(=O)N[C@H](Cc2cnc(-c3cc(OC(F)(F)F)ccc3)cc2)C(=O)N[C@@H]2CCNC2)c1,7
pos,val,1132,POS-C007739,CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1,[M+H]+,300335,300337,356.24449,150,20.0,CCCc1nn(C)c(NC(=O)N2Cc3ccccc3N(C)CC2CC)c1,4
pos,val,1133,POS-C007751,CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,[M+H]+,406591,406593,456.30094,9,20.0,CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,4
pos,val,1134,POS-C007753,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,[M+H]+,470405,470407,302.1863,46,20.0,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,7
pos,val,1135,POS-C007779,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1,[M+H]+,524667,524669,317.14958,14,20.0,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,7
pos,val,1136,POS-C007785,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M+H]+,402559,402561,559.22996,18,60.0,CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,15
pos,val,1137,POS-C007792,CCCc1nc(CN(CC)C2CCS(=O)(=O)C2)no1,[M+H]+,33015,33017,288.13764,43,20.0,CCCc1nc(CN(CC)C2CCS(=O)(=O)C2)no1,7
pos,val,1138,POS-C007793,CCCc1nc(CN2CCCC(O)(C(F)(F)F)C2)no1,[M+H]+,31243,31245,294.14239,4,20.0,CCCc1nc(CN2CCCC(O)(C(F)(F)F)C2)no1,6
pos,val,1139,POS-C007795,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1,[M+H]+,253479,253481,305.17607,13,20.0,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1,7
pos,val,1140,POS-C007802,CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl,[M+H]+,333344,333346,396.14733,51,20.0,CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl,7
pos,val,1141,POS-C007803,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,[M+H]+,529027,529029,328.12112,5,20.0,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,4
pos,val,1142,POS-C007810,CCCc1nnc(-c2cc3ccccc3n2CC(=O)N2CCN(c3ccccc3)CC2)o1,[M+H]+,378376,378378,430.22375,19,20.0,CCCc1nnc(-c2cc3ccccc3n2CC(=O)N2CCN(c3ccccc3)CC2)o1,7
pos,val,1143,POS-C007812,CCCc1nnc(-c2cc3ccccc3n2Cc2cc(OC)cc(OC)c2)o1,[M+H]+,336159,336161,378.18122,9,30.0,CCCc1nnc(-c2cc3ccccc3n2Cc2cc(OC)cc(OC)c2)o1,4
pos,val,1144,POS-C007821,CCCc1nnc2c(=O)n(Cc3ccc(Cl)cc3)ccn12,[M+H]+,89462,89464,303.10071,18,60.0,CCCc1nnc2c(=O)n(Cc3ccc(Cl)cc3)ccn12,7
pos,val,1145,POS-C007827,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,[M+H]+,79411,79413,313.16927,75,20.0,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,7
pos,val,1146,POS-C007830,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1,[M+H]+,462521,462523,386.12569,27,20.0,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,4
pos,val,1147,POS-C007833,CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1,[M+H]+,102888,102890,306.12707,73,20.0,CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1,4
pos,val,1148,POS-C007834,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,[M+H]+,78901,78903,294.17469,150,20.0,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,7
pos,val,1149,POS-C007839,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,[M+H]+,228850,228852,330.16346,25,60.0,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,4
pos,val,1150,POS-C007843,CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21,[M+H]+,145445,145447,304.16557,43,60.0,CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21,7
pos,val,1151,POS-C007844,CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21,[M+H]+,333589,333591,413.17836,150,20.0,CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21,4
pos,val,1152,POS-C007860,CCCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C,[M+H]+,153789,153791,320.2081,20,45.0,CCCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C,4
pos,val,1153,POS-C007861,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,[M+H]+,519195,519197,301.1659,54,45.0,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,4
pos,val,1154,POS-C007867,CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1,[M+H]+,323909,323911,498.15724,29,20.0,CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1,7
pos,val,1155,POS-C007871,CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1,[M+H]+,296379,296381,388.21433,38,20.0,CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1,7
pos,val,1156,POS-C007872,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,[M+H]+,318030,318032,417.14787,53,60.0,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,7
pos,val,1157,POS-C007875,CCCn1cc2c3c(cccc31)CN(C(=O)c1ccc(OC)cc1)CC2,[M+H]+,337530,337532,349.19105,5,20.0,CCCn1cc2c3c(cccc31)CN(C(=O)c1ccc(OC)cc1)CC2,7
pos,val,1158,POS-C007880,CCCn1cccc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(COC)o1,[M+H]+,231674,231676,345.19212,4,60.0,CCCn1cccc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(COC)o1,7
pos,val,1159,POS-C007888,CCCn1cnc2ccc(-c3noc(C(C)Oc4ccccc4)n3)cc21,[M+H]+,283184,283186,349.1659,10,60.0,CCCn1cnc2ccc(-c3noc(C(C)Oc4ccccc4)n3)cc21,14
pos,val,1160,POS-C007892,CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2,[M+H]+,360632,360634,396.27579,129,20.0,CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2,7
pos,val,1161,POS-C007896,CCCn1nccc1-c1csc(S(=O)(=O)N2CCCC2)c1,[M+H]+,73549,73551,326.09914,37,60.0,CCCn1nccc1-c1csc(S(=O)(=O)N2CCCC2)c1,7
pos,val,1162,POS-C007897,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,[M+H]+,151619,151621,350.16452,91,20.0,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,4
pos,val,1163,POS-C007898,CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1,[M+H]+,196751,196753,346.23498,14,15.0,CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1,4
pos,val,1164,POS-C007921,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,[M+H]+,482273,482275,306.14885,28,30.0,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,7
pos,val,1165,POS-C007926,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,[M+H]+,473955,473957,310.155,4,60.0,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,7
pos,val,1166,POS-C007937,CCN(C(=O)c1cc2c(=O)n(CC(C)C)c3ccccc3n2n1)c1ccccc1,[M+H]+,353714,353716,389.1972,8,20.0,CCN(C(=O)c1cc2c(=O)n(CC(C)C)c3ccccc3n2n1)c1ccccc1,7
pos,val,1167,POS-C007953,CCN(C(=O)c1nnn(-c2ccc(OC)cc2)n1)c1ccccc1C,[M+H]+,215141,215143,338.16115,110,20.0,CCN(C(=O)c1nnn(-c2ccc(OC)cc2)n1)c1ccccc1C,7
pos,val,1168,POS-C007963,CCN(C)C(=O)c1ccc2c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1,[M+H]+,409032,409034,495.27545,28,20.0,CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2,23
pos,val,1169,POS-C007969,CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,[M+H]+,360745,360747,360.24525,18,20.0,CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1,7
pos,val,1170,POS-C007970,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,[M+H]+,52172,52174,316.13255,5,20.0,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,4
pos,val,1171,POS-C007972,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,[M+H]+,480755,480757,348.16279,16,15.0,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,7
pos,val,1172,POS-C007979,CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O,[M+H]+,48416,48418,272.1048,86,20.0,CCN(CC(C)(C)O)C(=O)c1c(O)ccc(Cl)c1,4
pos,val,1173,POS-C007980,CCN(CC(C)(C)O)C(=O)c1n[nH]c(=O)c2ccccc12,[M+H]+,103169,103171,290.14992,57,60.0,CCN(CC(C)(C)O)C(=O)c1n[nH]c(=O)c2ccccc12,4
pos,val,1174,POS-C007983,CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1,[M+H]+,32455,32457,274.11075,65,45.0,CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1,4
pos,val,1175,POS-C007991,CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2,[M+H]+,270372,270374,410.17442,5,20.0,CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2,7
pos,val,1176,POS-C007992,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,[M+H]+,471495,471497,339.17369,21,60.0,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,7
pos,val,1177,POS-C007996,CCN(CC)C(=O)CCC1CCN(C(=O)c2ccsn2)CC1,[M+H]+,153563,153565,324.17402,37,20.0,CCN(CC)C(=O)CCC1CCN(C(=O)c2nscc2)CC1,7
pos,val,1178,POS-C008000,CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2OC)CC1,[M+H]+,271919,271921,348.22817,5,30.0,CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2OC)CC1,7
pos,val,1179,POS-C008018,CCN(CC)C(=O)Cn1nnnc1-c1ccc(Br)cc1,[M+H]+,44783,44785,338.0611,17,60.0,CCN(CC)C(=O)Cn1nnnc1-c1ccc(Br)cc1,4
pos,val,1180,POS-C008021,CCN(CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,[M+H]+,271859,271861,332.23325,74,20.0,CCN(CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,4
pos,val,1181,POS-C008022,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,[M+H]+,540189,540191,339.21794,12,20.0,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,7
pos,val,1182,POS-C008028,CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1,[M+H]+,400211,400213,445.29619,32,60.0,CCN(CC)C(=O)c1ccc(-c2nc3ccccc3c(NCCCN3CCCCC3)c2)cc1,7
pos,val,1183,POS-C008034,CCN(CC)C(=O)c1ccc(O)c(OC)c1,[M+H]+,30970,30972,224.12812,27,30.0,CCN(CC)C(=O)c1cc(OC)c(O)cc1,15
pos,val,1184,POS-C008043,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,[M+H]+,540262,540264,339.21794,103,60.0,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,7
pos,val,1185,POS-C008053,CCN(CC)C1CCN(C(=O)c2cccc(=O)[nH]2)C1,[M+H]+,76689,76691,264.17065,25,20.0,CCN(CC)C1CCN(C(=O)c2cccc(=O)[nH]2)C1,4
pos,val,1186,POS-C008061,CCN(CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2,[M+H]+,151245,151247,306.16346,8,60.0,CCN(CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2,4
pos,val,1187,POS-C008064,CCN(CC)CC(=O)OC1CCN(c2ccc(/C=C(\C#N)c3ccc(OC)c(OC)c3)s2)CC1,[M+H]+,388510,388512,484.22645,150,60.0,CCN(CC)CC(=O)OC1CCN(c2ccc(/C=C(\C#N)c3cc(OC)c(OC)cc3)s2)CC1,7
pos,val,1188,POS-C008070,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1,[M+H]+,408569,408571,649.08083,4,20.0,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3c(ccc(Br)c3)[nH]c2=O)CC1c1ccc(Br)cc1,4
pos,val,1189,POS-C008071,CCN(CC)CCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC,[M+H]+,264299,264301,361.15804,5,60.0,CCN(CC)CCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC,7
pos,val,1190,POS-C008075,CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,[M+H]+,401093,401095,524.33436,11,20.0,CCN(CC)CCCCNc1nc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1,4
pos,val,1191,POS-C008083,CCN(CC)CCCNc1ccnc2cc(Cl)ccc12,[M+H]+,147687,147689,292.1575,23,45.0,CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1,4
pos,val,1192,POS-C008088,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,[M+H]+,291970,291972,342.19762,15,60.0,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,14
pos,val,1193,POS-C008090,CCN(CC)CCNC(=O)N1c2ccccc2Sc2ccccc21,[M+H]+,262597,262599,342.16346,8,60.0,CCN(CC)CCNC(=O)N1c2ccccc2Sc2ccccc21,7
pos,val,1194,POS-C008098,CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1,[M+H]+,346123,346125,401.25472,71,20.0,CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1,4
pos,val,1195,POS-C008103,CCN(CC)CCNC(=O)c1ccc2cc(N)ccc2n1,[M+H]+,148824,148826,287.18664,62,20.0,CCN(CC)CCNC(=O)c1ccc2cc(N)ccc2n1,6
pos,val,1196,POS-C008105,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,[M+H]+,511501,511503,343.12569,35,20.0,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,15
pos,val,1197,POS-C008110,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,[M+H]+,295945,295947,328.19072,22,60.0,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,12
pos,val,1198,POS-C008112,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,[M+H]+,295819,295821,312.19581,22,20.0,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,15
pos,val,1199,POS-C008120,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,[M+H]+,382873,382875,388.32101,29,60.0,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,7
pos,val,1200,POS-C008124,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,[M+H]+,385584,385586,512.16146,21,20.0,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,7
pos,val,1201,POS-C008128,CCN(CC)CCc1nc(-c2ccccc2)no1,[M+H]+,454992,454994,246.16009,60,20.0,CCN(CC)CCc1nc(-c2ccccc2)no1,11
pos,val,1202,POS-C008142,CCN(CC)Cc1nnc2sc(-c3ccc4ccccc4n3)nn12,[M+H]+,173484,173486,339.13864,7,20.0,CCN(CC)Cc1nnc2sc(-c3ccc4ccccc4n3)nn12,7
pos,val,1203,POS-C008155,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,[M+H]+,114922,114924,343.17984,28,30.0,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,7
pos,val,1204,POS-C008170,CCN(CC)c1ccc(-c2nc3cc(C(=O)NC)ccc3n2Cc2ccn(CC)n2)cn1,[M+H]+,369802,369804,432.25063,29,45.0,CCN(CC)c1ncc(-c2nc3c(ccc(C(=O)NC)c3)n2Cc2nn(CC)cc2)cc1,7
pos,val,1205,POS-C008174,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,[M+H]+,530485,530487,312.17065,23,20.0,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,4
pos,val,1206,POS-C008179,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1,[M+H]+,394600,394602,545.17746,7,45.0,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc(S(=O)(=O)O)c2)cc1,4
pos,val,1207,POS-C008184,CCN(CC)c1ccc(C=O)cc1,[M+H]+,504646,504648,178.12264,47,30.0,CCN(CC)c1ccc(C=O)cc1,7
pos,val,1208,POS-C008186,CCN(CC)c1ccc(N2CCN(C(=O)Cn3cccn3)CC2)nn1,[M+H]+,195156,195158,344.21933,68,20.0,CCN(CC)c1ccc(N2CCN(C(=O)Cn3cccn3)CC2)nn1,12
pos,val,1209,POS-C008211,CCN(CC)c1ncc2c(n1)CCC(C(=O)NCc1cccc(OC)c1)C2,[M+H]+,324205,324207,369.2285,56,20.0,CCN(CC)c1ncc2CC(C(=O)NCc3cc(OC)ccc3)CCc2n1,7
pos,val,1210,POS-C008216,CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1,[M+H]+,145232,145234,449.03904,150,20.0,CCN(CC1CCCO1)C(=S)NC(=O)c1cc(I)c(OC)cc1,4
pos,val,1211,POS-C008217,CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1,[M+H]+,50778,50780,286.11075,58,20.0,CCN(CCC(=O)O)S(=O)(=O)c1cc(C)c(C)cc1,4
pos,val,1212,POS-C008226,CCN(CCCc1ccccc1)CCCc1ccccc1,[M+H]+,297764,297766,282.22163,19,45.0,CCN(CCCc1ccccc1)CCCc1ccccc1,15
pos,val,1213,POS-C008227,CCN(CCCl)Cc1ccccc1Br,[M+H]+,16143,16145,276.01491,13,20.0,CCN(CCCl)Cc1ccccc1Br,4
pos,val,1214,POS-C008235,CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,[M+H]+,387191,387193,508.24669,23,60.0,CCN(CCO)CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2,4
pos,val,1215,POS-C008241,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1,[M+H]+,528715,528717,385.14189,81,30.0,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,7
pos,val,1216,POS-C008255,CCN(Cc1ccccc1)C(=O)c1csc(-c2cnccn2)n1,[M+H]+,165570,165572,325.11176,11,60.0,CCN(Cc1ccccc1)C(=O)c1csc(-c2cnccn2)n1,7
pos,val,1217,POS-C008266,CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1,[M+H]+,105120,105122,342.06993,35,30.0,CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1,4
pos,val,1218,POS-C008272,CCN(c1ccsc1C(=O)N1CCSCC1)S(=O)(=O)c1ccccc1,[M+H]+,180307,180309,397.07088,81,60.0,CCN(c1c(C(=O)N2CCSCC2)scc1)S(=O)(=O)c1ccccc1,4
pos,val,1219,POS-C008286,CCN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,[M+H]+,30454,30456,252.13427,69,60.0,CCN1C(=O)CCC(C(=O)O)C1c1cn(C)nc1,7
pos,val,1220,POS-C008291,CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21,[M+H]+,248234,248236,343.12078,38,60.0,CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21,4
pos,val,1221,POS-C008295,CCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21,[M+H]+,128992,128994,337.15198,69,20.0,CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21,9
pos,val,1222,POS-C008303,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,[M+H]+,16407,16409,238.11862,27,60.0,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,7
pos,val,1223,POS-C008304,CCN1C(=O)Cc2cc(C(=O)NC3CCCCCC3)ccc21,[M+H]+,230678,230680,301.19105,98,30.0,CCN1C(=O)Cc2cc(C(=O)NC3CCCCCC3)ccc21,7
pos,val,1224,POS-C008309,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,[M+H]+,465722,465724,333.08006,28,60.0,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,4
pos,val,1225,POS-C008310,CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21,[M+H]+,144040,144042,349.13289,95,20.0,CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21,9
pos,val,1226,POS-C008321,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21,[M+H]+,363117,363119,448.13255,150,20.0,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21,4
pos,val,1227,POS-C008330,CCN1CC(C(=O)O)CC1=O,[M+H]+,431526,431528,158.08117,40,15.0,CCN1CC(C(=O)O)CC1=O,7
pos,val,1228,POS-C008344,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,[M+H]+,519687,519689,317.14306,31,60.0,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,7
pos,val,1229,POS-C008358,CCN1CCCC1CNC(=O)CC1(n2cccc2)CCOCC1,[M+H]+,237342,237344,320.23325,30,60.0,CCN1CCCC1CNC(=O)CC1(n2cccc2)CCOCC1,6
pos,val,1230,POS-C008362,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,[M+H]+,195702,195704,323.19653,5,20.0,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,7
pos,val,1231,POS-C008369,CCN1CCCC1CNCc1ccc(OCC(N)=O)c(OC)c1,[M+H]+,196537,196539,322.21252,16,30.0,CCN1CCCC1CNCc1ccc(OCC(N)=O)c(OC)c1,4
pos,val,1232,POS-C008374,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,[M+H]+,477319,477321,338.22383,14,20.0,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,7
pos,val,1233,POS-C008377,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,[M+H]+,105136,105138,347.09237,50,20.0,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,7
pos,val,1234,POS-C008378,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,[M+H]+,112701,112703,342.1482,121,20.0,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1,15
pos,val,1235,POS-C008386,CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1,[M+H]+,115091,115093,322.23498,34,20.0,CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1,7
pos,val,1236,POS-C008388,CCN1CCN(C(=O)COc2cccc(C(C)C)c2)CC12CCOC2,[M+H]+,300932,300934,347.23292,7,60.0,CCN1CCN(C(=O)COc2cccc(C(C)C)c2)CC12CCOC2,7
pos,val,1237,POS-C008392,CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1,[M+H]+,109915,109917,360.11432,14,15.0,CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1,4
pos,val,1238,POS-C008394,CCN1CCN(C(=O)NCCn2ccnc2)CC1,[M+H]+,33109,33111,252.18189,77,20.0,CCN1CCN(C(=O)NCCn2ccnc2)CC1,4
pos,val,1239,POS-C008395,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,[M+H]+,378500,378502,646.14968,55,20.0,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,22
pos,val,1240,POS-C008407,CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1,[M+H]+,315095,315097,383.16332,14,20.0,CCN1CCN(C(c2cnccc2)c2cc(Cl)c3cccnc3c2O)CC1,4
pos,val,1241,POS-C008409,CCN1CCN(C2CCN(C(=O)Cc3ccco3)C2)CC1,[M+H]+,153551,153553,292.20195,40,20.0,CCN1CCN(C2CCN(C(=O)Cc3ccco3)C2)CC1,7
pos,val,1242,POS-C008413,CCN1CCN(C2CCN(C(=O)c3cccc(C4CCOC4)c3)CC2)C1=O,[M+H]+,325214,325216,372.22817,14,30.0,CCN1CCN(C2CCN(C(=O)c3cccc(C4CCOC4)c3)CC2)C1=O,7
pos,val,1243,POS-C008416,CCN1CCN(CC#CCOC2CCN(c3nc4cnccc4s3)CC2)CC1,[M+H]+,325453,325455,400.21656,24,45.0,CCN1CCN(CC#CCOC2CCN(c3nc4cnccc4s3)CC2)CC1,7
pos,val,1244,POS-C008419,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,[M+H]+,536183,536185,315.2067,47,60.0,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,7
pos,val,1245,POS-C008422,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,[M+H]+,546100,546102,427.22523,15,20.0,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,7
pos,val,1246,POS-C008424,CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1,[M+H]+,394672,394674,441.27612,20,60.0,CCN1CCN(Cc2ccc(-c3cc4c(ncnc4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1,4
pos,val,1247,POS-C008427,CCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1,[M+H]+,75157,75159,288.16821,14,60.0,CCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1,7
pos,val,1248,POS-C008428,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,[M+H]+,387176,387178,530.24858,8,20.0,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC)c4)cc3)cc2)CC1,4
pos,val,1249,POS-C008440,CCN1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)C)CC1,[M+H]+,195365,195367,324.18372,20,20.0,CCN1CCN(c2c(NC(=O)C(C)(C)C)cccc2Cl)CC1,15
pos,val,1250,POS-C008444,CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,[M+H]+,187966,187968,315.18155,99,20.0,CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,7
pos,val,1251,POS-C008454,CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1,[M+H]+,314984,314986,460.14139,23,60.0,CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1,4
pos,val,1252,POS-C008459,CCN1CC[C@H]2OCCN(C(=O)c3ccccc3-n3cccn3)[C@H]2C1,[M+H]+,265204,265206,341.1972,17,60.0,CCN1CC[C@H]2OCCN(C(=O)c3ccccc3-n3cccn3)[C@H]2C1,7
pos,val,1253,POS-C008463,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,[M+H]+,96503,96505,336.08349,10,60.0,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,7
pos,val,1254,POS-C008485,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,[M+H]+,411462,411464,601.31196,114,20.0,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,7
pos,val,1255,POS-C008487,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,[M+H]+,467322,467324,301.11022,43,60.0,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,28
pos,val,1256,POS-C008491,CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC,[M+H]+,183788,183790,348.13764,76,45.0,CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC,7
pos,val,1257,POS-C008493,CCNC(=O)/C=C/c1cccc(Br)c1,[M+H]+,12419,12421,254.0175,22,20.0,CCNC(=O)/C=C/c1cc(Br)ccc1,4
pos,val,1258,POS-C008498,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,[M+H]+,457514,457516,301.12952,27,60.0,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,7
pos,val,1259,POS-C008507,CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1,[M+H]+,174787,174789,367.11223,115,20.0,CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1,7
pos,val,1260,POS-C008530,CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1,[M+H]+,454411,454413,314.10661,18,15.0,CCNC(=O)N1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1,4
pos,val,1261,POS-C008532,CCNC(=O)N1CCN(C(=O)c2cccc(-n3ccnn3)c2)CC1,[M+H]+,144342,144344,329.17205,57,60.0,CCNC(=O)N1CCN(C(=O)c2cc(-n3ccnn3)ccc2)CC1,4
pos,val,1262,POS-C008551,CCNC(=O)Nc1cccc(F)c1C(=O)O,[M+H]+,1413,1415,227.08265,18,20.0,CCNC(=O)Nc1c(C(=O)O)c(F)ccc1,4
pos,val,1263,POS-C008571,CCNC(=O)c1cnn(-c2ccc(-c3nc(CC)no3)cn2)c1C,[M+H]+,136183,136185,327.1564,11,20.0,CCNC(=O)c1cnn(-c2ccc(-c3nc(CC)no3)cn2)c1C,9
pos,val,1264,POS-C008579,CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1,[M+H]+,166091,166093,366.08376,58,60.0,CCNC(=S)N/N=C/c1cc(OCc2c(F)cccc2Cl)ccc1,4
pos,val,1265,POS-C008594,CCNCc1ccccc1NC(=O)[C@H]1OCCO[C@H]1C,[M+H]+,110274,110276,279.17032,27,30.0,CCNCc1ccccc1NC(=O)[C@H]1OCCO[C@H]1C,7
pos,val,1266,POS-C008597,CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1,[M+H]+,388284,388286,561.1836,12,60.0,CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1,2
pos,val,1267,POS-C008598,CCNS(=O)(=O)c1cc(-c2c(CC)noc2NC(C)=O)ccc1C,[M+H]+,145977,145979,352.13255,107,20.0,CCNS(=O)(=O)c1c(C)ccc(-c2c(NC(C)=O)onc2CC)c1,4
pos,val,1268,POS-C008606,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2,[M+H]+,530691,530693,376.13255,19,20.0,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,7
pos,val,1269,POS-C008610,CCN[C@H](Cc1ccccc1)[C@H]1CCCO1,[M+H]+,77492,77494,220.16959,31,30.0,CCN[C@H](Cc1ccccc1)[C@H]1CCCO1,7
pos,val,1270,POS-C008615,CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1,[M+H]+,368231,368233,402.22884,13,20.0,CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1,7
pos,val,1271,POS-C008618,CCNc1cc(C)nc(N2CCN(Cc3csc(C)n3)CC2)n1,[M+H]+,153125,153127,333.18559,36,60.0,CCNc1cc(C)nc(N2CCN(Cc3csc(C)n3)CC2)n1,7
pos,val,1272,POS-C008629,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,[M+H]+,525845,525847,344.17172,21,60.0,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,7
pos,val,1273,POS-C008630,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,[M+H]+,111545,111547,335.16486,23,60.0,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,7
pos,val,1274,POS-C008657,CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1,[M+H]+,109286,109288,316.18803,99,60.0,CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1,7
pos,val,1275,POS-C008679,CCNc1scnc1C(=O)O,[M+H]+,430648,430650,173.03792,83,60.0,CCNc1c(C(=O)O)ncs1,7
pos,val,1276,POS-C008680,CCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1,[M+H]+,15519,15521,276.04557,55,60.0,CCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1,7
pos,val,1277,POS-C008700,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,[M+H]+,524991,524993,345.13797,31,20.0,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,7
pos,val,1278,POS-C008706,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,[M+H]+,278988,278990,415.06518,22,20.0,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,4
pos,val,1279,POS-C008712,CCOC(=O)C(NC(C)=O)(c1ccccc1)C(F)(F)F,[M+H]+,41688,41690,290.09985,77,20.0,CCOC(=O)C(NC(C)=O)(c1ccccc1)C(F)(F)F,4
pos,val,1280,POS-C008720,CCOC(=O)C1=C(C)NC(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl,[M+H]+,255008,255010,389.13749,40,30.0,CCOC(=O)C1=C(C)NC(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl,7
pos,val,1281,POS-C008725,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,[M+H]+,212332,212334,384.07639,58,20.0,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1,9
pos,val,1282,POS-C008729,CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1,[M+H]+,408372,408374,478.20128,126,20.0,CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1,4
pos,val,1283,POS-C008731,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1,[M+H]+,356190,356192,407.20777,22,30.0,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1,4
pos,val,1284,POS-C008733,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C,[M+H]+,267215,267217,344.19687,6,20.0,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C,4
pos,val,1285,POS-C008736,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,[M+H]+,542075,542077,448.07541,14,20.0,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,4
pos,val,1286,POS-C008737,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,[M+H]+,294346,294348,409.15248,45,20.0,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,29
pos,val,1287,POS-C008745,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1,[M+H]+,208302,208304,312.12303,38,20.0,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1,4
pos,val,1288,POS-C008746,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,[M+H]+,495111,495113,390.20637,95,20.0,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,4
pos,val,1289,POS-C008747,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,[M+H]+,154885,154887,313.21218,142,20.0,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,15
pos,val,1290,POS-C008755,CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,[M+H]+,25293,25295,339.06209,21,30.0,CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,7
pos,val,1291,POS-C008756,CCOC(=O)C1C2NC(=S)N(C)[C@]1(C)Oc1ccccc12,[M+H]+,99402,99404,307.11109,25,30.0,CCOC(=O)C1C2NC(=S)N(C)[C@]1(C)Oc1ccccc12,7
pos,val,1292,POS-C008761,CCOC(=O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,[M+H]+,359110,359112,352.2271,69,20.0,CCOC(=O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,7
pos,val,1293,POS-C008781,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,[M+H]+,516676,516678,338.06122,22,20.0,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,7
pos,val,1294,POS-C008782,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,[M+H]+,469897,469899,340.13101,49,20.0,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,7
pos,val,1295,POS-C008790,CCOC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1,[M+H]+,325313,325315,420.21291,33,30.0,CCOC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1,7
pos,val,1296,POS-C008797,CCOC(=O)C1CCN(C(=O)c2cn3cc(C)ccc3n2)CC1,[M+H]+,183485,183487,316.16557,14,45.0,CCOC(=O)C1CCN(C(=O)c2cn3cc(C)ccc3n2)CC1,7
pos,val,1297,POS-C008810,CCOC(=O)C1CCN(c2c(C#N)cnc3cc(OC)ccc23)CC1,[M+H]+,256444,256446,340.16557,102,60.0,CCOC(=O)C1CCN(c2c(C#N)cnc3cc(OC)ccc23)CC1,4
pos,val,1298,POS-C008812,CCOC(=O)C1CCN(c2ccc(-n3cccn3)nn2)CC1,[M+H]+,103928,103930,302.16115,36,45.0,CCOC(=O)C1CCN(c2ccc(-n3cccn3)nn2)CC1,4
pos,val,1299,POS-C008815,CCOC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,[M+H]+,333353,333355,396.14733,45,60.0,CCOC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,5
pos,val,1300,POS-C008820,CCOC(=O)C1CCc2sc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c3c21,[M+H]+,276518,276520,401.09658,65,20.0,CCOC(=O)C1CCc2c1c1c(ncn(CC(=O)c3ccc(F)cc3)c1=O)s2,4
pos,val,1301,POS-C008834,CCOC(=O)CCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,[M+H]+,196554,196556,322.21252,20,20.0,CCOC(=O)CCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,7
pos,val,1302,POS-C008860,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1,[M+H]+,391796,391798,483.21391,6,20.0,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C#N)cc1)n2)c1ccccn1,15
pos,val,1303,POS-C008867,CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,[M+H]+,172568,172570,327.14517,11,20.0,CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,4
pos,val,1304,POS-C008873,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,[M+H]+,531105,531107,346.17613,41,45.0,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,7
pos,val,1305,POS-C008874,CCOC(=O)CN1CCC(OC2CC(NC(=O)OC(C)(C)C)C2)CC1,[M+H]+,238091,238093,357.2384,14,30.0,CCOC(=O)CN1CCC(OC2CC(NC(=O)OC(C)(C)C)C2)CC1,7
pos,val,1306,POS-C008875,CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1,[M+H]+,231736,231738,345.19212,25,20.0,CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1,5
pos,val,1307,POS-C008892,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,[M+H]+,242303,242305,325.10705,9,45.0,CCOC(=O)COc1cc2c(cc1)c(=O)cc(-c1ccccc1)o2,7
pos,val,1308,POS-C008914,CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1,[M+H]+,149129,149131,303.18155,86,60.0,CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1,9
pos,val,1309,POS-C008915,CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12,[M+H]+,169335,169337,368.14656,150,60.0,CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12,4
pos,val,1310,POS-C008916,CCOC(=O)Cn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(F)cc1,[M+H]+,310626,310628,385.13805,3,20.0,CCOC(=O)Cn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(F)cc1,15
pos,val,1311,POS-C008918,CCOC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O,[M+H]+,75614,75616,329.11657,97,20.0,CCOC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O,7
pos,val,1312,POS-C008925,CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21,[M+H]+,243787,243789,368.1241,50,60.0,CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21,4
pos,val,1313,POS-C008937,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1,[M+H]+,236063,236065,334.21252,30,20.0,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1,7
pos,val,1314,POS-C008939,CCOC(=O)N1CCC(Oc2ccc(Br)cn2)C1,[M+H]+,27238,27240,315.03388,29,20.0,CCOC(=O)N1CCC(Oc2ccc(Br)cn2)C1,4
pos,val,1315,POS-C008962,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,[M+H]+,230189,230191,446.11471,23,60.0,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,4
pos,val,1316,POS-C008977,CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1,[M+H]+,37207,37209,370.0162,5,20.0,CCOC(=O)NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)scc1,4
pos,val,1317,POS-C008980,CCOC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,[M+H]+,99721,99723,307.12885,150,20.0,CCOC(=O)NCC1CC(=O)N(c2cc3c(cc2)OCO3)C1,9
pos,val,1318,POS-C008983,CCOC(=O)NNc1nncc2ccccc12,[M+H]+,13626,13628,233.1033,150,20.0,CCOC(=O)NNc1nncc2ccccc12,4
pos,val,1319,POS-C008989,CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,[M+H]+,342250,342252,446.17442,103,20.0,CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,7
pos,val,1320,POS-C008991,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,[M+H]+,468071,468073,331.11109,5,60.0,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,7
pos,val,1321,POS-C008999,CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,389570,389572,523.26501,8,20.0,CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O,7
pos,val,1322,POS-C009000,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[M+H]+,370926,370928,467.18311,117,20.0,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,9
pos,val,1323,POS-C009006,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,[M+H]+,485130,485132,363.22783,63,20.0,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,7
pos,val,1324,POS-C009007,CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1,[M+H]+,185299,185301,272.1645,23,60.0,CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1,4
pos,val,1325,POS-C009017,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,[M+H]+,372050,372052,431.25405,102,20.0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,15
pos,val,1326,POS-C009022,CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,[M+H]+,398524,398526,549.14958,7,15.0,CCOC(=O)[C@H](Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2,4
pos,val,1327,POS-C009031,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C,[M+H]+,397038,397040,489.34353,18,45.0,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C,7
pos,val,1328,POS-C009035,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1,[M+H]+,388251,388253,465.24963,6,30.0,CCOC(=O)c1c(NC(=O)CN2CCN(c3c(C)cc(C)cc3)CC2)c2c(ccc(OC)c2)[nH]1,7
pos,val,1329,POS-C009045,CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O,[M+H]+,91639,91641,306.07945,25,20.0,CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O,12
pos,val,1330,POS-C009063,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,[M+H]+,506960,506962,331.00693,56,30.0,CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C,9
pos,val,1331,POS-C009081,CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC(C)C2,[M+H]+,270939,270941,350.17844,31,20.0,CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC(C)C2,4
pos,val,1332,POS-C009086,CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2,[M+H]+,372444,372446,433.25194,62,20.0,CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2,7
pos,val,1333,POS-C009087,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2,[M+H]+,320261,320263,432.15877,22,30.0,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2,7
pos,val,1334,POS-C009092,CCOC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCN(C(C)C)C2,[M+H]+,341009,341011,431.16352,11,30.0,CCOC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCN(C(C)C)C2,7
pos,val,1335,POS-C009103,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,[M+H]+,459361,459363,322.12199,11,60.0,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,4
pos,val,1336,POS-C009104,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1CC,[M+H]+,140948,140950,322.11075,9,20.0,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1CC,4
pos,val,1337,POS-C009116,CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C,[M+H]+,292873,292875,389.17071,20,20.0,CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C,7
pos,val,1338,POS-C009123,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,[M+H]+,505102,505104,343.97782,46,20.0,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,7
pos,val,1339,POS-C009129,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1,[M+H]+,335372,335374,431.13683,7,20.0,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1,7
pos,val,1340,POS-C009133,CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2C(C)C,[M+H]+,47066,47068,264.13427,36,20.0,CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2C(C)C,4
pos,val,1341,POS-C009136,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,[M+H]+,525617,525619,348.1554,37,60.0,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,7
pos,val,1342,POS-C009159,CCOC(=O)c1ccc(-c2ccc(CN3CCC(O)(C(F)F)CC3)o2)cc1,[M+H]+,288889,288891,380.16679,12,15.0,CCOC(=O)c1ccc(-c2ccc(CN3CCC(O)(C(F)F)CC3)o2)cc1,4
pos,val,1343,POS-C009167,CCOC(=O)c1ccc(COc2ccc(-c3cnc4ccccc4n3)cc2)o1,[M+H]+,329384,329386,375.13393,149,20.0,CCOC(=O)c1ccc(COc2ccc(-c3nc4ccccc4nc3)cc2)o1,7
pos,val,1344,POS-C009177,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,[M+H]+,357337,357339,398.1962,20,20.0,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,7
pos,val,1345,POS-C009178,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,[M+H]+,244410,244412,324.12303,28,30.0,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,4
pos,val,1346,POS-C009183,CCOC(=O)c1ccc(NC(=O)N2CCC(c3cnn(C)c3)C2)cc1,[M+H]+,225751,225753,343.17647,7,20.0,CCOC(=O)c1ccc(NC(=O)N2CCC(c3cn(C)nc3)C2)cc1,7
pos,val,1347,POS-C009185,CCOC(=O)c1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1,[M+H]+,412424,412426,712.19844,64,20.0,CCOC(=O)c1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3cc4c(cc3)OCO4)[C@@H](OC(=O)Nc3cc4c(cc3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1,4
pos,val,1348,POS-C009204,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1,[M+H]+,265679,265681,405.1591,80,20.0,CCOC(=O)c1cc(NC(=O)CSc2nnc(C)n2CC2CCCO2)ccc1,4
pos,val,1349,POS-C009215,CCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1(C)c3ccccc3C2(C)c2ccccc21,[M+H]+,401746,401748,452.18563,50,20.0,CCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1(C)c3ccccc3C2(C)c2ccccc21,4
pos,val,1350,POS-C009220,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,[M+H]+,540325,540327,403.17984,6,30.0,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,7
pos,val,1351,POS-C009230,CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1,[M+H]+,197276,197278,337.22342,53,60.0,CCOC(=O)c1cc(CNCC(=O)N(CC)CCN(C)C)ncc1,4
pos,val,1352,POS-C009237,CCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O,[M+H]+,239986,239988,344.10928,5,20.0,CCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O,7
pos,val,1353,POS-C009240,CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OC[C@@H]2C,[M+H]+,85603,85605,310.08854,5,30.0,CCOC(=O)c1cn2c3c(OC[C@@H]2C)c(F)c(F)cc3c1=O,15
pos,val,1354,POS-C009279,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,[M+H]+,472003,472005,344.12051,22,45.0,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,7
pos,val,1355,POS-C009291,CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N,[M+H]+,64510,64512,318.10192,15,20.0,CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N,7
pos,val,1356,POS-C009296,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,[M+H]+,516488,516490,330.09069,27,45.0,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,7
pos,val,1357,POS-C009300,CCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,[M+H]+,112730,112732,342.1482,17,15.0,CCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,7
pos,val,1358,POS-C009301,CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,[M+H]+,131517,131519,364.09617,62,15.0,CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,4
pos,val,1359,POS-C009305,CCOC(=O)c1nc(C)sc1C(=O)c1ccc(OC)c(OC)c1,[M+H]+,132990,132992,336.09002,20,20.0,CCOC(=O)c1nc(C)sc1C(=O)c1ccc(OC)c(OC)c1,7
pos,val,1360,POS-C009306,CCOC(=O)c1nc(N(C)C2CCCCC2)c2ccccc2n1,[M+H]+,227628,227630,314.1863,6,20.0,CCOC(=O)c1nc(N(C)C2CCCCC2)c2ccccc2n1,7
pos,val,1361,POS-C009307,CCOC(=O)c1nc(N(C)CCc2ccccn2)ccc1Br,[M+H]+,133087,133089,364.06552,25,20.0,CCOC(=O)c1c(Br)ccc(N(C)CCc2ccccn2)n1,7
pos,val,1362,POS-C009311,CCOC(=O)c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1,[M+H]+,353902,353904,421.18703,8,60.0,CCOC(=O)c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1,7
pos,val,1363,POS-C009324,CCOC(=O)c1nc2ccc(C)cn2c1I,[M+H]+,11570,11572,330.9938,3,20.0,CCOC(=O)c1nc2ccc(C)cn2c1I,7
pos,val,1364,POS-C009328,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,[M+H]+,87688,87690,304.1092,150,20.0,CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1,12
pos,val,1365,POS-C009359,CCOC(=O)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F,[M+H]+,198911,198913,346.08854,12,20.0,CCOC(=O)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F,4
pos,val,1366,POS-C009361,CCOC(=O)c1oc2nc(-c3cccs3)cc(-c3ccco3)c2c1N,[M+H]+,200444,200446,355.0747,8,20.0,CCOC(=O)c1c(N)c2c(nc(-c3cccs3)cc2-c2ccco2)o1,4
pos,val,1367,POS-C009373,CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C,[M+H]+,106281,106283,341.11657,18,20.0,CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C,7
pos,val,1368,POS-C009386,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,[M+H]+,513633,513635,347.10356,4,20.0,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,4
pos,val,1369,POS-C009390,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,[M+H]+,466568,466570,329.09544,52,20.0,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,4
pos,val,1370,POS-C009402,CCOC(=O)n1ccn(C)c1=S,[M+H]+,501150,501152,187.05357,54,60.0,CCOC(=O)n1ccn(C)c1=S,9
pos,val,1371,POS-C009404,CCOC(C(=O)Nc1cnc2n[nH]c(C)c2c1)c1ccccc1,[M+H]+,172034,172036,311.15025,18,30.0,CCOC(C(=O)Nc1cc2c(C)[nH]nc2nc1)c1ccccc1,7
pos,val,1372,POS-C009418,CCOC1CCCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)C1,[M+H]+,261998,262000,342.18122,14,30.0,CCOC1CCCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)C1,7
pos,val,1373,POS-C009422,CCOC1CN(S(=O)(=O)c2c(C)cnn2C)C1,[M+H]+,5570,5572,260.10634,28,30.0,CCOC1CN(S(=O)(=O)c2c(C)cnn2C)C1,4
pos,val,1374,POS-C009424,CCOCC(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,[M+H]+,190304,190306,318.18122,10,20.0,CCOCC(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,7
pos,val,1375,POS-C009430,CCOCC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1,[M+H]+,53185,53187,331.14345,72,30.0,CCOCC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1,7
pos,val,1376,POS-C009436,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,[M+H]+,520095,520097,320.14272,10,20.0,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,7
pos,val,1377,POS-C009442,CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1,[M+H]+,31516,31518,335.07299,68,20.0,CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1,4
pos,val,1378,POS-C009444,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,[M+H]+,525890,525892,320.14925,52,60.0,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,7
pos,val,1379,POS-C009445,CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1,[M+H]+,372349,372351,414.27512,14,20.0,CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1,7
pos,val,1380,POS-C009458,CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,[M+H]+,178213,178215,334.12851,46,60.0,CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,5
pos,val,1381,POS-C009459,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,[M+H]+,534603,534605,312.15942,16,60.0,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,7
pos,val,1382,POS-C009465,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,[M+H]+,526740,526742,307.20162,19,15.0,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,4
pos,val,1383,POS-C009471,CCOCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O,[M+H]+,339261,339263,441.20449,15,30.0,CCOCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O,4
pos,val,1384,POS-C009476,CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O,[M+H]+,362869,362871,499.17,5,20.0,CCOCCn1cc(C(=O)Nc2ncc(-n3nc(-c4cnccc4)cc3C(F)(F)F)cc2)ccc1=O,7
pos,val,1385,POS-C009478,CCOCCn1cnc2c(oc3nc(OC)cc(C)c32)c1=O,[M+H]+,96985,96987,304.12918,13,20.0,CCOCCn1cnc2c(oc3nc(OC)cc(C)c32)c1=O,4
pos,val,1386,POS-C009489,CCOP(=O)(CC(=O)C1CCCCC1)OCC,[M+H]+,33930,33932,263.14067,11,30.0,CCOP(=O)(CC(=O)C1CCCCC1)OCC,7
pos,val,1387,POS-C009501,CCO[C@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1,[M+H]+,109396,109398,264.15942,19,15.0,CCO[C@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1,7
pos,val,1388,POS-C009506,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,[M+H]+,530819,530821,336.1361,150,20.0,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,15
pos,val,1389,POS-C009511,CCOc1c(Cl)cc(CNCCN2CCOCC2)cc1OC,[M+H]+,153373,153375,329.16265,40,20.0,CCOc1c(Cl)cc(CNCCN2CCOCC2)cc1OC,7
pos,val,1390,POS-C009512,CCOc1c(Cl)cc(CNc2ccc3nc(C)nn3n2)cc1OC,[M+H]+,133559,133561,348.12218,46,60.0,CCOc1c(OC)cc(CNc2nn3nc(C)nc3cc2)cc1Cl,7
pos,val,1391,POS-C009514,CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C,[M+H]+,13992,13994,302.05699,70,60.0,CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C,7
pos,val,1392,POS-C009524,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1,[M+H]+,545869,545871,399.19145,18,20.0,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,4
pos,val,1393,POS-C009545,CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC,[M+H]+,323339,323341,450.16933,13,30.0,CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC,4
pos,val,1394,POS-C009549,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,[M+H]+,106866,106868,321.15573,77,20.0,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,7
pos,val,1395,POS-C009553,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1,[M+H]+,499551,499553,734.32344,10,45.0,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,13
pos,val,1396,POS-C009554,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,[M+H]+,499371,499373,727.28461,65,20.0,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1,4
pos,val,1397,POS-C009555,CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,[M+H]+,337764,337766,461.1377,22,20.0,CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1,9
pos,val,1398,POS-C009560,CCOc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)ccc1OCc1ccccc1,[M+H]+,375083,375085,414.18122,150,20.0,CCOc1c(OCc2ccccc2)ccc(C2C(C#N)=C(N)Oc3c2ccc(N)c3)c1,4
pos,val,1399,POS-C009561,CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F,[M+H]+,352247,352249,439.17761,11,20.0,CCOc1c(OCc2ccccc2F)ccc(C2C(C(=O)OC)=C(C)Nc3ncnn32)c1,7
pos,val,1400,POS-C009567,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,[M+H]+,395767,395769,453.27478,143,20.0,CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1,15
pos,val,1401,POS-C009584,CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC,[M+H]+,30139,30141,313.11743,40,60.0,CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC,9
pos,val,1402,POS-C009587,CCOc1cc(Cl)ccc1CNC(=O)c1cc(C2CC2)n(C)n1,[M+H]+,178424,178426,334.13168,70,15.0,CCOc1c(CNC(=O)c2nn(C)c(C3CC3)c2)ccc(Cl)c1,4
pos,val,1403,POS-C009588,CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1,[M+H]+,365226,365228,483.19507,3,60.0,CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1,2
pos,val,1404,POS-C009596,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,[M+H]+,490851,490853,385.21218,30,60.0,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,7
pos,val,1405,POS-C009602,CCOc1cc(NC(C)=O)ccc1C(=O)OC,[M+H]+,450335,450337,238.10738,29,20.0,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,4
pos,val,1406,POS-C009618,CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2,[M+H]+,253319,253321,357.1445,120,20.0,CCOc1c(CNC(=O)c2nc(C(=O)O)ccc2)cc2OC(C)Cc2c1,4
pos,val,1407,POS-C009620,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,[M+H]+,364271,364273,468.15971,23,20.0,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1,4
pos,val,1408,POS-C009646,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,[M+H]+,537620,537622,384.11095,15,20.0,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,7
pos,val,1409,POS-C009653,CCOc1ccc(-c2n[nH]c(C)c2Oc2cccc(OC)c2)c(O)c1,[M+H]+,252989,252991,341.14958,16,45.0,CCOc1cc(O)c(-c2n[nH]c(C)c2Oc2cccc(OC)c2)cc1,15
pos,val,1410,POS-C009655,CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC,[M+H]+,356850,356852,410.20743,27,60.0,CCOc1c(OCC)cc(-c2nc(-c3c4CCC(NCCO)c4ccc3)no2)cc1,7
pos,val,1411,POS-C009670,CCOc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,[M+H]+,275471,275473,349.10053,150,20.0,CCOc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,5
pos,val,1412,POS-C009673,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,[M+H]+,410186,410188,604.21662,150,20.0,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1,7
pos,val,1413,POS-C009675,CCOc1ccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)cc1,[M+H]+,275145,275147,415.09677,14,45.0,CCOc1ccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)cc1,7
pos,val,1414,POS-C009676,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,[M+H]+,487465,487467,350.1863,30,45.0,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,14
pos,val,1415,POS-C009682,CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1,[M+H]+,323406,323408,414.19582,24,60.0,CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1,7
pos,val,1416,POS-C009686,CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,[M+H]+,371195,371197,398.23258,73,60.0,CCOc1c(OCC)cc(/C=C2\NCCc3cc(OCC)c(OCC)cc23)cc1,6
pos,val,1417,POS-C009695,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,[M+H]+,333190,333192,348.15942,45,20.0,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,4
pos,val,1418,POS-C009710,CCOc1ccc(C(=O)NC2CCCN(c3ccc(C)nn3)C2)cc1,[M+H]+,265174,265176,341.1972,28,20.0,CCOc1ccc(C(=O)NC2CCCN(c3nnc(C)cc3)C2)cc1,7
pos,val,1419,POS-C009719,CCOc1ccc(C(=O)NCc2ccc(-c3ccsc3)o2)cc1,[M+H]+,208255,208257,328.10019,82,20.0,CCOc1ccc(C(=O)NCc2ccc(-c3ccsc3)o2)cc1,4
pos,val,1420,POS-C009734,CCOc1ccc(C(=O)Oc2c(I)c(OCC)cc(OCC)c2C(C)=O)cc1,[M+H]+,315480,315482,499.06121,5,60.0,CCOc1ccc(C(=O)Oc2c(C(C)=O)c(OCC)cc(OCC)c2I)cc1,3
pos,val,1421,POS-C009746,CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC,[M+H]+,385130,385132,415.20162,99,20.0,CCOc1c(OC)cc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,4
pos,val,1422,POS-C009767,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,[M+H]+,388587,388589,448.2707,150,20.0,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,5
pos,val,1423,POS-C009772,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,[M+H]+,181105,181107,313.1659,17,30.0,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,8
pos,val,1424,POS-C009779,CCOc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4C)cnc32)cc1,[M+H]+,378389,378391,446.21867,28,60.0,CCOc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4C)cnc32)cc1,7
pos,val,1425,POS-C009788,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,[M+H]+,355840,355842,379.20162,73,20.0,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,7
pos,val,1426,POS-C009796,CCOc1ccc(CN2CCC(NC(=O)c3ccnn3C)C2)cn1,[M+H]+,191251,191253,330.19245,8,30.0,CCOc1ccc(CN2CCC(NC(=O)c3ccnn3C)C2)cn1,7
pos,val,1427,POS-C009797,CCOc1ccc(CN2CCN(C(=O)Cc3cccnc3)CC2)cn1,[M+H]+,265376,265378,341.1972,36,20.0,CCOc1ccc(CN2CCN(C(=O)Cc3cccnc3)CC2)cn1,4
pos,val,1428,POS-C009800,CCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1OC,[M+H]+,345860,345862,398.25505,150,20.0,CCOc1c(OC)cc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1,4
pos,val,1429,POS-C009812,CCOc1ccc(CNCCCN2CCOCC2)cc1OCC,[M+H]+,237677,237679,323.23292,56,20.0,CCOc1ccc(CNCCCN2CCOCC2)cc1OCC,7
pos,val,1430,POS-C009829,CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NC2CC2)cc1,[M+H]+,180504,180506,381.09373,16,30.0,CCOc1ccc(N(C)S(=O)(=O)c2c(C(=O)NC3CC3)scc2)cc1,4
pos,val,1431,POS-C009832,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,[M+H]+,483358,483360,339.17032,14,45.0,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,7
pos,val,1432,POS-C009835,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,[M+H]+,487562,487564,478.1101,22,15.0,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,4
pos,val,1433,POS-C009852,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1,[M+H]+,392735,392737,460.22308,17,20.0,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1,7
pos,val,1434,POS-C009853,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1,[M+H]+,377209,377211,419.19653,18,15.0,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1,4
pos,val,1435,POS-C009858,CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1,[M+H]+,242537,242539,438.04404,19,30.0,CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1,7
pos,val,1436,POS-C009859,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1,[M+H]+,231817,231819,345.19212,53,45.0,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1,7
pos,val,1437,POS-C009874,CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1,[M+H]+,165224,165226,325.12952,44,60.0,CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1,7
pos,val,1438,POS-C009878,CCOc1ccc(NC(=O)N(CCOC)Cc2ccoc2)cc1,[M+H]+,187188,187190,319.16523,24,15.0,CCOc1ccc(NC(=O)N(CCOC)Cc2ccoc2)cc1,7
pos,val,1439,POS-C009886,CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1,[M+H]+,219209,219211,341.16082,100,20.0,CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1,7
pos,val,1440,POS-C009888,CCOc1ccc(NC(=O)NC2CCc3[nH]ncc3C2)cc1OC,[M+H]+,188539,188541,331.17647,8,30.0,CCOc1c(OC)cc(NC(=O)NC2CCc3c(cn[nH]3)C2)cc1,7
pos,val,1441,POS-C009891,CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1,[M+H]+,259143,259145,327.17032,43,15.0,CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1,7
pos,val,1442,POS-C009907,CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,[M+H]+,247327,247329,351.12741,24,20.0,CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,5
pos,val,1443,POS-C009912,CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1,[M+H]+,91020,91022,286.10086,57,20.0,CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1,6
pos,val,1444,POS-C009916,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,[M+H]+,521336,521338,328.1577,35,20.0,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,7
pos,val,1445,POS-C009917,CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1,[M+H]+,196975,196977,342.17336,22,20.0,CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1,4
pos,val,1446,POS-C009918,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,[M+H]+,459409,459411,342.08283,5,20.0,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,4
pos,val,1447,POS-C009923,CCOc1ccc(OCc2ccc(C(=O)N3CCC(C)CC3)o2)cc1,[M+H]+,296112,296114,344.18563,6,20.0,CCOc1ccc(OCc2ccc(C(=O)N3CCC(C)CC3)o2)cc1,7
pos,val,1448,POS-C009929,CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2C)cc1,[M+H]+,108801,108803,324.13764,7,20.0,CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2C)cc1,7
pos,val,1449,POS-C009931,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,[M+H]+,465065,465067,312.16279,34,60.0,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,4
pos,val,1450,POS-C009934,CCOc1ccc(S(=O)(=O)N2CC3CN(c4nccc(OC)n4)CC3C2)cc1C,[M+H]+,297098,297100,419.17475,9,20.0,CCOc1ccc(S(=O)(=O)N2CC3CN(c4nccc(OC)n4)CC3C2)cc1C,5
pos,val,1451,POS-C009935,CCOc1ccc(S(=O)(=O)N2CCC(n3ccnn3)CC2)cc1,[M+H]+,106767,106769,337.13289,21,20.0,CCOc1ccc(S(=O)(=O)N2CCC(n3ccnn3)CC2)cc1,7
pos,val,1452,POS-C009951,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,[M+H]+,457680,457682,333.10159,42,45.0,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,7
pos,val,1453,POS-C009953,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,[M+H]+,456595,456597,335.05186,27,60.0,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,7
pos,val,1454,POS-C009954,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,[M+H]+,341071,341073,463.13559,13,20.0,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,4
pos,val,1455,POS-C009956,CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1,[M+H]+,282529,282531,369.12674,44,20.0,CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1,4
pos,val,1456,POS-C009958,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1,[M+H]+,551958,551960,487.17761,28,60.0,CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O,4
pos,val,1457,POS-C009960,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC,[M+H]+,487113,487115,339.15909,14,20.0,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,7
pos,val,1458,POS-C009973,CCOc1ccc2cccc(NC(=O)Cc3cccs3)c2n1,[M+H]+,164635,164637,313.10053,123,20.0,CCOc1ccc2cccc(NC(=O)Cc3cccs3)c2n1,7
pos,val,1459,POS-C009994,CCOc1ccc2nc(Cl)c(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)cc2c1,[M+H]+,333367,333369,444.11432,14,60.0,CCOc1cc2cc(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc2cc1,7
pos,val,1460,POS-C009996,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,[M+H]+,518197,518199,315.12741,16,20.0,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,7
pos,val,1461,POS-C009997,CCOc1ccc2nc(N3CCC(C(=O)NC(C)(C)C)C3)sc2c1,[M+H]+,233122,233124,348.17402,150,20.0,CCOc1ccc2nc(N3CCC(C(=O)NC(C)(C)C)C3)sc2c1,7
pos,val,1462,POS-C009998,CCOc1ccc2nc(N3CCN(c4ncccn4)CC3)sc2c1,[M+H]+,177648,177650,342.13831,46,20.0,CCOc1ccc2nc(N3CCN(c4ncccn4)CC3)sc2c1,4
pos,val,1463,POS-C010008,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,[M+H]+,475035,475037,340.1768,150,20.0,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,5
pos,val,1464,POS-C010018,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,[M+H]+,457712,457714,333.10159,150,45.0,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,7
pos,val,1465,POS-C010021,CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1,[M+H]+,385110,385112,415.20162,34,60.0,CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1,4
pos,val,1466,POS-C010028,CCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1,[M+H]+,323773,323775,342.20637,4,30.0,CCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1,6
pos,val,1467,POS-C010032,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,[M+H]+,475029,475031,340.1768,31,60.0,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,7
pos,val,1468,POS-C010043,CCOc1cccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)c1,[M+H]+,110622,110624,327.1373,46,60.0,CCOc1cc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)ccc1,7
pos,val,1469,POS-C010050,CCOc1cccc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,[M+H]+,260538,260540,435.11552,150,20.0,CCOc1cccc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,4
pos,val,1470,POS-C010053,CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2,[M+H]+,218373,218375,309.17099,38,20.0,CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2,4
pos,val,1471,POS-C010062,CCOc1ccccc1/C=C1\C(=O)Nc2ccccc21,[M+H]+,162977,162979,266.11755,52,20.0,CCOc1ccccc1/C=C1\C(=O)Nc2ccccc12,4
pos,val,1472,POS-C010071,CCOc1ccccc1C(=O)N(Cc1ccoc1)Cc1cccs1,[M+H]+,250794,250796,342.11584,10,20.0,CCOc1ccccc1C(=O)N(Cc1ccoc1)Cc1cccs1,7
pos,val,1473,POS-C010072,CCOc1ccccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)C1,[M+H]+,257798,257800,344.14925,62,20.0,CCOc1ccccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)C1,7
pos,val,1474,POS-C010081,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cnn(CCOC)c1,[M+H]+,297019,297021,387.20268,133,20.0,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cn(CCOC)nc1,7
pos,val,1475,POS-C010097,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,[M+H]+,375498,375500,385.19105,26,30.0,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,7
pos,val,1476,POS-C010099,CCOc1ccccc1C(=O)NCC1CCN(Cc2ccco2)CC1,[M+H]+,296608,296610,343.20162,9,20.0,CCOc1ccccc1C(=O)NCC1CCN(Cc2ccco2)CC1,7
pos,val,1477,POS-C010101,CCOc1ccccc1C(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O,[M+H]+,216783,216785,394.12313,23,20.0,CCOc1ccccc1C(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O,7
pos,val,1478,POS-C010115,CCOc1ccccc1C(=O)Nc1ccsc1C(=O)OC,[M+H]+,91745,91747,306.07945,17,20.0,CCOc1ccccc1C(=O)Nc1ccsc1C(=O)OC,4
pos,val,1479,POS-C010116,CCOc1ccccc1C(N)=O,[M+H]+,440405,440407,166.08625,45,15.0,CCOc1ccccc1C(N)=O,9
pos,val,1480,POS-C010120,CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c(OC)cccc12,[M+H]+,337581,337583,365.18597,10,15.0,CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c1cccc2OC,7
pos,val,1481,POS-C010123,CCOc1ccccc1CN1CCN(c2ccnc(OC)c2)C(=O)C1,[M+H]+,262306,262308,342.18122,19,60.0,CCOc1ccccc1CN1CCN(c2ccnc(OC)c2)C(=O)C1,4
pos,val,1482,POS-C010125,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,[M+H]+,477064,477066,319.20162,23,60.0,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,6
pos,val,1483,POS-C010131,CCOc1ccccc1CNCCNC(=O)c1nonc1N,[M+H]+,74216,74218,306.15607,11,15.0,CCOc1ccccc1CNCCNC(=O)c1nonc1N,7
pos,val,1484,POS-C010138,CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1,[M+H]+,247287,247289,351.14517,40,30.0,CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1,9
pos,val,1485,POS-C010139,CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12,[M+H]+,252314,252316,309.15975,10,45.0,CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12,7
pos,val,1486,POS-C010147,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1,[M+H]+,322043,322045,383.20777,84,45.0,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1,7
pos,val,1487,POS-C010162,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,[M+H]+,533663,533665,338.14992,19,60.0,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,4
pos,val,1488,POS-C010165,CCOc1ccccc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1,[M+H]+,244514,244516,340.11795,11,20.0,CCOc1ccccc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1,4
pos,val,1489,POS-C010168,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,[M+H]+,377235,377237,419.19653,16,30.0,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,7
pos,val,1490,POS-C010173,CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,[M+H]+,243979,243981,332.15059,150,20.0,CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,6
pos,val,1491,POS-C010195,CCOc1ccnc2sc(C(=O)O)cc12,[M+H]+,9949,9951,224.03759,150,20.0,CCOc1c2cc(C(=O)O)sc2ncc1,7
pos,val,1492,POS-C010200,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,[M+H]+,481798,481800,384.13541,42,60.0,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,7
pos,val,1493,POS-C010204,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,[M+H]+,468156,468158,331.12885,37,20.0,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,7
pos,val,1494,POS-C010210,CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O,[M+H]+,87229,87231,308.06841,26,20.0,CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O,4
pos,val,1495,POS-C010220,CCOc1nc2c(c(C)nn2-c2cccc(C)c2)c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1,[M+H]+,403241,403243,499.2816,29,60.0,CCOc1nc2c(c(C)nn2-c2cccc(C)c2)c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1,4
pos,val,1496,POS-C010223,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M+H]+,362625,362627,441.16697,60,60.0,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,15
pos,val,1497,POS-C010227,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1,[M+H]+,550370,550372,428.2081,18,30.0,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,4
pos,val,1498,POS-C010229,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,[M+H]+,143756,143758,317.16082,11,20.0,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,7
pos,val,1499,POS-C010235,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,[M+H]+,535259,535261,354.19245,150,20.0,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,6
pos,val,1500,POS-C010241,CCOc1ncccc1C(=O)Nc1c(C(C)C)cccc1C(C)C,[M+H]+,296528,296530,327.2067,18,30.0,CCOc1ncccc1C(=O)Nc1c(C(C)C)cccc1C(C)C,7
pos,val,1501,POS-C010247,CCOc1ncccc1CN(C)C(=O)NCCc1ccccc1,[M+H]+,227674,227676,314.1863,17,20.0,CCOc1ncccc1CN(C)C(=O)NCCc1ccccc1,8
pos,val,1502,POS-C010253,CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1,[M+H]+,172282,172284,311.15025,53,60.0,CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1,4
pos,val,1503,POS-C010258,CCOc1ncccc1CNC(=O)NCc1cccc(OC)c1,[M+H]+,183437,183439,316.16557,128,20.0,CCOc1ncccc1CNC(=O)NCc1cccc(OC)c1,8
pos,val,1504,POS-C010261,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,[M+H]+,454442,454444,309.11128,38,20.0,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,7
pos,val,1505,POS-C010270,CCOc1nccnc1N1CCC(NC(=O)NCc2ccccc2)C1,[M+H]+,229452,229454,342.19245,41,20.0,CCOc1nccnc1N1CCC(NC(=O)NCc2ccccc2)C1,4
pos,val,1506,POS-C010277,CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC,[M+H]+,322330,322332,427.19107,7,20.0,CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC,7
pos,val,1507,POS-C010282,CCOc1nn(CC)cc1C(=O)Nc1ccc2c(c1)OCCO2,[M+H]+,139222,139224,318.14483,23,30.0,CCOc1nn(CC)cc1C(=O)Nc1ccc2c(c1)OCCO2,7
pos,val,1508,POS-C010300,CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21,[M+H]+,337272,337274,446.15443,36,20.0,CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21,7
pos,val,1509,POS-C010311,CCS(=O)(=O)N1CCN(CC(O)c2cccs2)CC1,[M+H]+,32519,32521,305.09881,130,20.0,CCS(=O)(=O)N1CCN(CC(O)c2cccs2)CC1,4
pos,val,1510,POS-C010312,CCS(=O)(=O)N1CCN(c2cc(C)nc(C)n2)CC1,[M+H]+,32617,32619,285.13797,14,60.0,CCS(=O)(=O)N1CCN(c2nc(C)nc(C)c2)CC1,7
pos,val,1511,POS-C010332,CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21,[M+H]+,142070,142072,382.13437,87,20.0,CCS(=O)(=O)c1c(NC(=O)NC2CCCn3nc(C)nc23)ccc(F)c1,7
pos,val,1512,POS-C010337,CCS(=O)(=O)c1ccc(C(C)NC(=O)N2CCCc3cc(OC)ccc3C2)cc1,[M+H]+,343138,343140,417.18425,11,20.0,CCS(=O)(=O)c1ccc(C(C)NC(=O)N2CCCc3c(ccc(OC)c3)C2)cc1,7
pos,val,1513,POS-C010338,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,[M+H]+,192041,192043,354.13697,16,20.0,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,4
pos,val,1514,POS-C010342,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,[M+H]+,532712,532714,434.05719,5,60.0,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,4
pos,val,1515,POS-C010347,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,[M+H]+,507586,507588,342.05767,35,20.0,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,4
pos,val,1516,POS-C010350,CCSC1=NCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,[M+H]+,125677,125679,350.07245,6,30.0,CCSC1=NCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,7
pos,val,1517,POS-C010352,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,[M+H]+,73813,73815,342.09406,49,60.0,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,7
pos,val,1518,POS-C010357,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1,[M+H]+,526832,526834,338.18967,89,20.0,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,7
pos,val,1519,POS-C010382,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1,[M+H]+,258009,258011,425.12088,11,20.0,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1,4
pos,val,1520,POS-C010383,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,[M+H]+,484167,484169,453.11802,28,30.0,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,4
pos,val,1521,POS-C010385,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,[M+H]+,351930,351932,471.12521,64,60.0,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,4
pos,val,1522,POS-C010391,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,[M+H]+,475107,475109,500.05491,75,20.0,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,4
pos,val,1523,POS-C010407,CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2,[M+H]+,114313,114315,280.20195,55,60.0,CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2,4
pos,val,1524,POS-C010409,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O,[M+H]+,404670,404672,630.32642,20,30.0,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O,7
pos,val,1525,POS-C010428,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,[M+H]+,529704,529706,358.12199,15,20.0,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,4
pos,val,1526,POS-C010433,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,[M+H]+,490604,490606,444.12811,16,20.0,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,12
pos,val,1527,POS-C010437,CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1cccc([N+](=O)[O-])c1,[M+H]+,324671,324673,445.21939,56,60.0,CC[C@@H](NC(=O)Nc1cn(CC(=O)N2CC(C)OC(C)C2)nc1)c1cc([N+](=O)[O-])ccc1,4
pos,val,1528,POS-C010442,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,[M+H]+,400963,400965,522.31871,22,60.0,CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1,3
pos,val,1529,POS-C010453,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,[M+H]+,474283,474285,362.15106,14,20.0,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,4
pos,val,1530,POS-C010455,CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@H]2[C@@H]1OC(=O)[C@H]2C,[M+H]+,346564,346566,376.24823,150,20.0,CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@H]2[C@@H]1OC(=O)[C@H]2C,4
pos,val,1531,POS-C010457,CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F,[M+H]+,213016,213018,393.16452,5,20.0,CC[C@@](C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F,4
pos,val,1532,POS-C010458,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3ccccc3nc2-1,[M+H]+,331772,331774,409.13941,35,45.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3C(OCCO)n1c2=O,4
pos,val,1533,POS-C010459,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3,[M+H]+,363591,363593,436.16671,43,60.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CC[C@@H]1N,7
pos,val,1534,POS-C010461,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,[M+H]+,378225,378227,434.20743,63,20.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O,12
pos,val,1535,POS-C010465,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1,[M+H]+,275582,275584,365.1132,28,45.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(O)ccc4,7
pos,val,1536,POS-C010466,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1,[M+H]+,305537,305539,379.12885,4,20.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(OC)ccc4,7
pos,val,1537,POS-C010476,CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,[M+H]+,226990,226992,406.17483,33,60.0,CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1,7
pos,val,1538,POS-C010477,CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1,[M+H]+,233346,233348,396.14101,36,20.0,CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1,4
pos,val,1539,POS-C010483,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C,[M+H]+,419116,419118,743.45243,18,30.0,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C,20
pos,val,1540,POS-C010515,CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O,[M+H]+,426405,426407,1112.64894,14,30.0,CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O,7
pos,val,1541,POS-C010533,CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C,[M+H]+,422746,422748,791.53039,104,60.0,CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C,7
pos,val,1542,POS-C010542,CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,[M+H]+,343063,343065,369.21727,55,60.0,CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,7
pos,val,1543,POS-C010545,CC[C@H]1COC(c2ccccc2NC(=O)c2ccc3ccccc3n2)=N1,[M+H]+,307041,307043,346.155,17,60.0,CC[C@H]1COC(c2ccccc2NC(=O)c2ccc3ccccc3n2)=N1,7
pos,val,1544,POS-C010557,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,[M+H]+,499402,499404,763.49507,65,60.0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,6
pos,val,1545,POS-C010563,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,[M+H]+,421527,421529,835.55258,19,20.0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,3
pos,val,1546,POS-C010566,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O,[M+H]+,493204,493206,419.20643,149,20.0,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,4
pos,val,1547,POS-C010567,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,[M+H]+,411669,411671,556.32688,91,20.0,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,7
pos,val,1548,POS-C010572,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,[M+H]+,422874,422876,825.40692,8,20.0,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C=O)[C@H]65)C2)C1,2
pos,val,1549,POS-C010582,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C,[M+H]+,459682,459684,289.1659,9,20.0,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,7
pos,val,1550,POS-C010592,CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC,[M+H]+,349839,349841,437.16196,150,20.0,CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC,7
pos,val,1551,POS-C010600,CCc1c(C(=O)N(C)c2ccccc2)cnn1-c1ccccn1,[M+H]+,211433,211435,307.15534,3,20.0,CCc1c(C(=O)N(C)c2ccccc2)cnn1-c1ccccn1,7
pos,val,1552,POS-C010603,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C,[M+H]+,528692,528694,357.11799,24,20.0,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,7
pos,val,1553,POS-C010605,CCc1c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cnn1C,[M+H]+,261607,261609,359.18778,115,20.0,CCc1c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cnn1C,7
pos,val,1554,POS-C010613,CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C,[M+H]+,209275,209277,365.13074,17,30.0,CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C,4
pos,val,1555,POS-C010622,CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1,[M+H]+,162022,162024,311.13027,14,20.0,CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1,4
pos,val,1556,POS-C010631,CCc1c(C(=O)O)cnn1-c1ccccc1Cl,[M+H]+,22285,22287,251.05818,150,45.0,CCc1c(C(=O)O)cnn1-c1ccccc1Cl,7
pos,val,1557,POS-C010643,CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O,[M+H]+,62703,62705,339.01612,7,20.0,CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O,11
pos,val,1558,POS-C010655,CCc1c(C)ncnc1N1CCN(c2ccc(C#N)nc2)CC1,[M+H]+,181522,181524,309.18222,15,20.0,CCc1c(C)ncnc1N1CCN(c2ccc(C#N)nc2)CC1,5
pos,val,1559,POS-C010661,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,[M+H]+,480991,480993,382.16827,15,15.0,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,7
pos,val,1560,POS-C010665,CCc1c(C)sc(NC(=O)c2ccncc2)c1C(=O)OC,[M+H]+,93483,93485,305.09544,73,60.0,CCc1c(C)sc(NC(=O)c2ccncc2)c1C(=O)OC,7
pos,val,1561,POS-C010668,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,[M+H]+,241455,241457,310.12378,37,60.0,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,4
pos,val,1562,POS-C010674,CCc1c[nH]c(=O)c(C(=O)O)c1,[M+H]+,439072,439074,168.06552,72,60.0,CCc1c[nH]c(=O)c(C(=O)O)c1,7
pos,val,1563,POS-C010678,CCc1cc(-c2csc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)on1,[M+H]+,251327,251329,438.07074,62,20.0,CCc1cc(-c2csc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)on1,4
pos,val,1564,POS-C010695,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,[M+H]+,549094,549096,424.17546,27,30.0,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,4
pos,val,1565,POS-C010707,CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1,[M+H]+,168444,168446,312.11651,89,30.0,CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1,15
pos,val,1566,POS-C010715,CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1,[M+H]+,94439,94441,297.14583,40,45.0,CCc1cc(C(=O)NCc2c(-n3ccnc3)nccc2)n[nH]1,4
pos,val,1567,POS-C010729,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,[M+H]+,472199,472201,326.12993,53,20.0,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,7
pos,val,1568,POS-C010732,CCc1cc(CC)n(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)n1,[M+H]+,346219,346221,429.26086,27,60.0,CCc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)c(CC)c1,7
pos,val,1569,POS-C010746,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,[M+H]+,108946,108948,272.18697,95,60.0,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,4
pos,val,1570,POS-C010761,CCc1cc(N2CCN(c3nc4ccccc4o3)CC2)nc(C2CC2)n1,[M+H]+,290315,290317,350.19754,73,20.0,CCc1cc(N2CCN(c3nc4ccccc4o3)CC2)nc(C2CC2)n1,5
pos,val,1571,POS-C010765,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1,[M+H]+,475437,475439,311.18664,39,60.0,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,7
pos,val,1572,POS-C010767,CCc1cc(NC(=O)N2CCCC(C(N)=O)C2)c2ccccc2n1,[M+H]+,225298,225300,327.18155,9,30.0,CCc1nc2ccccc2c(NC(=O)N2CCCC(C(N)=O)C2)c1,6
pos,val,1573,POS-C010779,CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1,[M+H]+,138231,138233,318.12707,11,60.0,CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1,4
pos,val,1574,POS-C010786,CCc1cc2c(=O)[nH]c(CNc3cccc(Cl)c3)nc2s1,[M+H]+,86982,86984,320.06189,115,20.0,CCc1cc2c(nc(CNc3cc(Cl)ccc3)[nH]c2=O)s1,9
pos,val,1575,POS-C010787,CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCC#N,[M+H]+,350395,350397,392.14925,90,20.0,CCc1cc2c(cc1OCC#N)oc(C)c(-c1cc3c(cc1)OCCCO3)c2=O,4
pos,val,1576,POS-C010803,CCc1cc2c(Nc3cnn(C)c3C(F)F)ncnc2s1,[M+H]+,39760,39762,310.09325,4,20.0,CCc1cc2c(Nc3c(C(F)F)n(C)nc3)ncnc2s1,7
pos,val,1577,POS-C010809,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,[M+H]+,406309,406311,483.27545,44,20.0,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1,21
pos,val,1578,POS-C010823,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,[M+H]+,492575,492577,395.17877,11,30.0,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,7
pos,val,1579,POS-C010832,CCc1ccc(-n2nnc(C(=O)N3CCCc4ccccc43)c2C)cc1,[M+H]+,313534,313536,347.18664,34,20.0,CCc1ccc(-n2nnc(C(=O)N3CCCc4ccccc43)c2C)cc1,7
pos,val,1580,POS-C010835,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,[M+H]+,99466,99468,339.08316,16,20.0,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,7
pos,val,1581,POS-C010846,CCc1ccc(C(=O)N2CCN(C(=O)c3coc(=O)c4ccccc34)CC2)cc1,[M+H]+,351018,351020,391.16523,38,20.0,CCc1ccc(C(=O)N2CCN(C(=O)c3coc(=O)c4ccccc34)CC2)cc1,4
pos,val,1582,POS-C010852,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,[M+H]+,474482,474484,337.17713,10,15.0,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,4
pos,val,1583,POS-C010859,CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,[M+H]+,405610,405612,547.24277,36,60.0,CCc1c(C#Cc2cn3nccc3nc2)cc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1,7
pos,val,1584,POS-C010861,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1,[M+H]+,546998,547000,374.1863,26,45.0,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,4
pos,val,1585,POS-C010876,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,[M+H]+,479787,479789,328.13658,20,15.0,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,4
pos,val,1586,POS-C010879,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1,[M+H]+,476107,476109,313.20229,11,20.0,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,7
pos,val,1587,POS-C010880,CCc1ccc(CCNC(=O)c2ccc(C3(O)COC3)cc2)cc1,[M+H]+,291082,291084,326.17507,12,20.0,CCc1ccc(CCNC(=O)c2ccc(C3(O)COC3)cc2)cc1,4
pos,val,1588,POS-C010883,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,[M+H]+,474982,474984,340.1768,7,20.0,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,4
pos,val,1589,POS-C010887,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,[M+H]+,471661,471663,322.19476,37,60.0,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,7
pos,val,1590,POS-C010893,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,[M+H]+,398197,398199,491.17321,75,20.0,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,7
pos,val,1591,POS-C010908,CCc1ccc(NC(=O)Nc2cnn(CC3CCCO3)c2)cc1F,[M+H]+,182738,182740,333.17213,72,60.0,CCc1c(F)cc(NC(=O)Nc2cn(CC3CCCO3)nc2)cc1,7
pos,val,1592,POS-C010912,CCc1ccc(NC(=O)c2sc(-c3cccn3CC)nc2C)cc1,[M+H]+,256654,256656,340.14781,11,20.0,CCc1ccc(NC(=O)c2c(C)nc(-c3cccn3CC)s2)cc1,7
pos,val,1593,POS-C010914,CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,[M+H]+,169905,169907,332.06445,12,15.0,CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,4
pos,val,1594,POS-C010916,CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,[M+H]+,311545,311547,344.18697,12,60.0,CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,13
pos,val,1595,POS-C010944,CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1,[M+H]+,307187,307189,410.09914,45,60.0,CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1,7
pos,val,1596,POS-C010949,CCc1ccc2c(Cl)c(C(=O)NCc3ccccn3)sc2c1,[M+H]+,161285,161287,331.06664,11,30.0,CCc1ccc2c(Cl)c(C(=O)NCc3ccccn3)sc2c1,4
pos,val,1597,POS-C010950,CCc1ccc2c(c1)CCN(C(=O)NCc1ccn(C(C)C)n1)C2,[M+H]+,268757,268759,327.21794,25,60.0,CCc1cc2c(cc1)CN(C(=O)NCc1nn(C(C)C)cc1)CC2,7
pos,val,1598,POS-C010952,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1,[M+H]+,469090,469092,301.13691,29,45.0,CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1,6
pos,val,1599,POS-C010953,CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cccs3)sc2c1,[M+H]+,319972,319974,416.1461,13,20.0,CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cccs3)sc2c1,7
pos,val,1600,POS-C010957,CCc1ccc2occ(C(=O)N3CCCC3c3cn(C)nc3C)c2c1,[M+H]+,289445,289447,338.1863,8,20.0,CCc1cc2c(cc1)occ2C(=O)N1CCCC1c1cn(C)nc1C,6
pos,val,1601,POS-C010967,CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1,[M+H]+,142376,142378,305.13182,47,30.0,CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1,7
pos,val,1602,POS-C010972,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,[M+H]+,293346,293348,401.16419,15,60.0,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,4
pos,val,1603,POS-C010976,CCc1cccc(C)c1NS(=O)(=O)c1cnc2n1CCC2,[M+H]+,102822,102824,306.12707,19,60.0,CCc1cccc(C)c1NS(=O)(=O)c1cnc2CCCn12,7
pos,val,1604,POS-C010986,CCc1cccc(CC)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,[M+H]+,321081,321083,372.18055,25,30.0,CCc1c(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)c(CC)ccc1,4
pos,val,1605,POS-C010988,CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,[M+H]+,376701,376703,448.16894,53,20.0,CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,7
pos,val,1606,POS-C011022,CCc1ccccc1N(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccccc2)no1,[M+H]+,349990,349992,420.13764,71,20.0,CCc1ccccc1N(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccccc2)no1,7
pos,val,1607,POS-C011028,CCc1ccccc1N1CN(Cc2ccccc2)CNC1=S,[M+H]+,221852,221854,312.1529,23,20.0,CCc1ccccc1N1CN(Cc2ccccc2)CNC1=S,7
pos,val,1608,POS-C011041,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,[M+H]+,330839,330841,330.14885,16,20.0,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,7
pos,val,1609,POS-C011042,CCc1ccccc1NC(=O)c1cccn1Cc1noc(C)n1,[M+H]+,172236,172238,311.15025,29,20.0,CCc1ccccc1NC(=O)c1cccn1Cc1noc(C)n1,7
pos,val,1610,POS-C011068,CCc1ccnc(C(=O)NC2CCCN(CC(F)(F)F)C2=O)c1,[M+H]+,98661,98663,330.14239,29,60.0,CCc1cc(C(=O)NC2CCCN(CC(F)(F)F)C2=O)ncc1,7
pos,val,1611,POS-C011071,CCc1ccsc1C(=O)N1CCC(N2CCNC2=O)CC1,[M+H]+,108368,108370,308.14272,34,60.0,CCc1c(C(=O)N2CCC(N3CCNC3=O)CC2)scc1,7
pos,val,1612,POS-C011085,CCc1cnc(N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)nc1,[M+H]+,263138,263140,350.20877,71,60.0,CCc1cnc(N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)nc1,5
pos,val,1613,POS-C011086,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,[M+H]+,476683,476685,329.1972,22,60.0,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,7
pos,val,1614,POS-C011097,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,[M+H]+,526010,526012,347.17138,35,20.0,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,7
pos,val,1615,POS-C011102,CCc1cnc(OC2CCN(C3CCSCC3)CC2)nc1,[M+H]+,153685,153687,308.17911,7,20.0,CCc1cnc(OC2CCN(C3CCSCC3)CC2)nc1,7
pos,val,1616,POS-C011105,CCc1cnc(OC2CCN(Cc3sccc3C)CC2)nc1,[M+H]+,190772,190774,318.16346,8,15.0,CCc1cnc(OC2CCN(Cc3sccc3C)CC2)nc1,7
pos,val,1617,POS-C011112,CCc1cncc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)c1,[M+H]+,233597,233599,328.21319,114,45.0,CCc1cc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)cnc1,7
pos,val,1618,POS-C011115,CCc1cnccc1CNC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F,[M+H]+,317216,317218,386.18745,44,60.0,CCc1c(CNC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)ccnc1,7
pos,val,1619,POS-C011117,CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12,[M+H]+,324603,324605,397.23465,150,20.0,CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1,15
pos,val,1620,POS-C011123,CCc1csc(-n2cc(C(=O)N3CCc4c(Cl)cccc4C3)cn2)n1,[M+H]+,205978,205980,373.08844,150,20.0,CCc1csc(-n2cc(C(=O)N3CCc4c(cccc4Cl)C3)cn2)n1,4
pos,val,1621,POS-C011142,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1,[M+H]+,325862,325864,467.17812,25,30.0,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1,4
pos,val,1622,POS-C011153,CCc1nc(C(=O)O)co1,[M+H]+,557629,557631,142.04987,15,20.0,CCc1nc(C(=O)O)co1,4
pos,val,1623,POS-C011155,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,[M+H]+,447658,447660,252.05343,14,45.0,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,6
pos,val,1624,POS-C011162,CCc1nc(C)c(-c2nc(C3(c4cc(F)ccc4C)CC3)no2)o1,[M+H]+,209515,209517,328.14558,13,60.0,CCc1nc(C)c(-c2nc(C3(c4c(C)ccc(F)c4)CC3)no2)o1,4
pos,val,1625,POS-C011164,CCc1nc(C)c(C(=O)O)o1,[M+H]+,434617,434619,156.06552,14,20.0,CCc1nc(C)c(C(=O)O)o1,7
pos,val,1626,POS-C011170,CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1,[M+H]+,69211,69213,308.10634,28,20.0,CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1,7
pos,val,1627,POS-C011176,CCc1nc(CC(=O)N2CCC(c3ccccn3)CC2)cs1,[M+H]+,184078,184080,316.14781,23,30.0,CCc1nc(CC(=O)N2CCC(c3ccccn3)CC2)cs1,7
pos,val,1628,POS-C011182,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,[M+H]+,464869,464871,308.19687,144,20.0,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,7
pos,val,1629,POS-C011183,CCc1nc(CNC(=O)c2cc(F)cc(Br)c2C)co1,[M+H]+,60023,60025,341.02954,16,20.0,CCc1nc(CNC(=O)c2c(C)c(Br)cc(F)c2)co1,4
pos,val,1630,POS-C011191,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,[M+H]+,133950,133952,349.15829,31,20.0,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,7
pos,val,1631,POS-C011201,CCc1nc2c(=O)n(CC(=O)N3CCCCC3)nc(C)c2s1,[M+H]+,106459,106461,321.13797,61,20.0,CCc1nc2c(=O)n(CC(=O)N3CCCCC3)nc(C)c2s1,12
pos,val,1632,POS-C011202,CCc1nc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(C)c2s1,[M+H]+,290639,290641,398.16452,9,15.0,CCc1nc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(C)c2s1,4
pos,val,1633,POS-C011204,CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,[M+H]+,386938,386940,492.20639,3,30.0,CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,7
pos,val,1634,POS-C011205,CCc1nc2c(NC(=O)CCc3ccc(OC)cc3)cccn2n1,[M+H]+,218703,218705,325.1659,8,20.0,CCc1nc2c(NC(=O)CCc3ccc(OC)cc3)cccn2n1,7
pos,val,1635,POS-C011206,CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1,[M+H]+,176977,176979,310.16624,21,60.0,CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1,7
pos,val,1636,POS-C011207,CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1,[M+H]+,126756,126758,314.14116,25,60.0,CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1,7
pos,val,1637,POS-C011233,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,[M+H]+,243413,243415,309.13977,95,20.0,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,4
pos,val,1638,POS-C011236,CCc1nc2ccccc2n1CC(=O)O,[M+H]+,13040,13042,205.09715,37,45.0,CCc1nc2ccccc2n1CC(=O)O,7
pos,val,1639,POS-C011240,CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)NCc1cccs1,[M+H]+,72309,72311,371.06646,57,45.0,CCc1c(S(=O)(=O)NCc2cccs2)n2nc(C(C)C)sc2n1,7
pos,val,1640,POS-C011241,CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1,[M+H]+,350689,350691,474.15699,68,60.0,CCc1nn2c(O)c(C(c3cc(F)c(F)cc3)N3CCN(c4ccc(F)cc4)CC3)sc2n1,7
pos,val,1641,POS-C011260,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,[M+H]+,479816,479818,439.19763,51,60.0,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,7
pos,val,1642,POS-C011263,CCc1ncnc(N2CC(Cn3cc(Br)cn3)C2)c1F,[M+H]+,42712,42714,340.05676,35,45.0,CCc1ncnc(N2CC(Cn3cc(Br)cn3)C2)c1F,7
pos,val,1643,POS-C011270,CCc1ncnc(N2CCC(CNc3ccccn3)C2)c1F,[M+H]+,142003,142005,302.17755,89,60.0,CCc1c(F)c(N2CCC(CNc3ccccn3)C2)ncn1,7
pos,val,1644,POS-C011275,CCc1ncnc(N2CCC(c3ccc4cccnc4n3)CC2)c1F,[M+H]+,252011,252013,338.17755,5,20.0,CCc1ncnc(N2CCC(c3ccc4cccnc4n3)CC2)c1F,7
pos,val,1645,POS-C011278,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,[M+H]+,530148,530150,342.17246,26,20.0,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,7
pos,val,1646,POS-C011285,CCc1ncnc(N2CCN(C(CO)c3ccc(Cl)cc3)CC2)c1F,[M+H]+,223313,223315,365.15389,25,20.0,CCc1c(F)c(N2CCN(C(CO)c3ccc(Cl)cc3)CC2)ncn1,7
pos,val,1647,POS-C011294,CCc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)c1F,[M+H]+,98812,98814,308.1405,40,45.0,CCc1c(F)c(Nc2cc(OC)c(OC)c(OC)c2)ncn1,15
pos,val,1648,POS-C011300,CCc1ncnc(OC2CCN(C(=O)c3cccnc3C)C2)c1F,[M+H]+,174963,174965,331.15648,16,20.0,CCc1ncnc(OC2CCN(C(=O)c3cccnc3C)C2)c1F,4
pos,val,1649,POS-C011305,CCc1ncsc1C(=O)O,[M+H]+,430244,430246,158.02702,114,20.0,CCc1c(C(=O)O)scn1,6
pos,val,1650,POS-C011312,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12,[M+H]+,177197,177199,326.16115,27,30.0,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4c3c(O)ccc4)c12,4
pos,val,1651,POS-C011320,CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1,[M+H]+,65257,65259,294.10038,147,20.0,CCc1nn(C)cc1CNc1cc(C(=O)O)c(Cl)cc1,4
pos,val,1652,POS-C011322,CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O,[M+H]+,213292,213294,375.12855,58,60.0,CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O,7
pos,val,1653,POS-C011325,CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1,[M+H]+,79303,79305,281.1972,150,20.0,CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1,7
pos,val,1654,POS-C011327,CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2,[M+H]+,143624,143626,317.16082,12,30.0,CCc1nn(C)cc1NC(=O)Nc1cc2c(cc1)OC(C)(C)O2,7
pos,val,1655,POS-C011340,CCc1nn2c(CNS(=O)(=O)c3ccc4c(c3)CCC4)c(-c3ccccc3)nc2s1,[M+H]+,334499,334501,439.12569,101,20.0,CCc1nn2c(CNS(=O)(=O)c3ccc4c(c3)CCC4)c(-c3ccccc3)nc2s1,7
pos,val,1656,POS-C011341,CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1,[M+H]+,265348,265350,341.1972,15,60.0,CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1,5
pos,val,1657,POS-C011343,CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1,[M+H]+,383456,383458,453.18336,27,60.0,CCc1nn2c(c1-c1ccc(F)cc1)nnc1c2ccn(CCc2c[nH]c3ccccc23)c1=O,4
pos,val,1658,POS-C011352,CCc1nnc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)s1,[M+H]+,65385,65387,342.04961,10,20.0,CCc1nnc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)s1,4
pos,val,1659,POS-C011353,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,[M+H]+,525504,525506,332.14272,5,20.0,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,7
pos,val,1660,POS-C011356,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,[M+H]+,458526,458528,332.09981,14,20.0,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,5
pos,val,1661,POS-C011363,CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1,[M+H]+,247569,247571,395.12847,108,20.0,CCc1nnc(NC(=O)COc2c(-n3nc4ccccc4n3)cc(C)cc2)s1,7
pos,val,1662,POS-C011366,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,[M+H]+,450505,450507,297.08383,60,20.0,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,4
pos,val,1663,POS-C011375,CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N,[M+H]+,24958,24960,346.02906,7,20.0,CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N,12
pos,val,1664,POS-C011377,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,[M+H]+,535775,535777,357.19212,24,30.0,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,7
pos,val,1665,POS-C011378,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)o1,[M+H]+,290785,290787,398.18228,35,30.0,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)o1,7
pos,val,1666,POS-C011380,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1,[M+H]+,530006,530008,378.12151,20,30.0,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,4
pos,val,1667,POS-C011384,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc(F)cc(Br)c2)o1,[M+H]+,89031,89033,384.03536,33,20.0,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc(F)cc(Br)c2)o1,4
pos,val,1668,POS-C011393,CCc1nnc2ccc(-c3noc(Cc4cccc(Cl)c4)n3)cn12,[M+H]+,158966,158968,340.09596,86,20.0,CCc1nnc2ccc(-c3noc(Cc4cccc(Cl)c4)n3)cn12,5
pos,val,1669,POS-C011403,CCc1noc(C(C)N2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,[M+H]+,189057,189059,343.1877,69,20.0,CCc1noc(C(C)N2CCN(c3c4[nH]c(=O)[nH]c4ccc3)CC2)n1,7
pos,val,1670,POS-C011408,CCc1noc(CN(C)C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)n1,[M+H]+,272158,272160,388.24555,67,60.0,CCc1noc(CN(C)C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)n1,7
pos,val,1671,POS-C011409,CCc1noc(COCC(=O)N2CCOC3(CCCCCC3)C2)n1,[M+H]+,196570,196572,338.20743,49,60.0,CCc1noc(COCC(=O)N2CCOC3(CCCCCC3)C2)n1,7
pos,val,1672,POS-C011429,CCc1occc1C(=O)N(C)CC1(O)CCOCC1,[M+H]+,77589,77591,268.15433,36,15.0,CCc1c(C(=O)N(C)CC2(O)CCOCC2)cco1,4
pos,val,1673,POS-C011453,CCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1=O,[M+H]+,365816,365818,465.17686,36,20.0,CCn1c(=O)[nH]c2c(ccc(C(=O)N3CCC(C(=O)Nc4cc5c(cc4)OCO5)CC3)c2)c1=O,4
pos,val,1674,POS-C011457,CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21,[M+H]+,399184,399186,518.24296,13,45.0,CCn1c(=O)c(-c2c(Cl)cc(-c3nc(C)cnc3)cc2)cc2cnc(NCCC3CCN(C)CC3)nc21,6
pos,val,1675,POS-C011465,CCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21,[M+H]+,337146,337148,442.16404,65,45.0,CCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21,7
pos,val,1676,POS-C011466,CCn1c(=O)c(NCCNC(=O)C(C)C)nc2ccccc21,[M+H]+,148946,148948,303.18155,21,60.0,CCn1c(=O)c(NCCNC(=O)C(C)C)nc2ccccc21,7
pos,val,1677,POS-C011485,CCn1c(C(=O)O)c[nH]c1=O,[M+H]+,430789,430791,157.06077,18,15.0,CCn1c(C(=O)O)c[nH]c1=O,4
pos,val,1678,POS-C011486,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,[M+H]+,526793,526795,367.17984,150,45.0,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,12
pos,val,1679,POS-C011496,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,[M+H]+,545954,545956,363.21794,6,20.0,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,7
pos,val,1680,POS-C011500,CCn1c(C2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21,[M+H]+,212039,212041,415.10054,45,20.0,CCn1c(C2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21,5
pos,val,1681,POS-C011501,CCn1c(C2CCN(c3ncnc4ccsc34)CC2)n[nH]c1=O,[M+H]+,101399,101401,331.13356,7,20.0,CCn1c(C2CCN(c3c4sccc4ncn3)CC2)n[nH]c1=O,5
pos,val,1682,POS-C011507,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,[M+H]+,529433,529435,339.14517,12,60.0,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,7
pos,val,1683,POS-C011508,CCn1c(CCNC(=O)c2ccc3ccccc3n2)nc2cccnc21,[M+H]+,280591,280593,346.16624,3,30.0,CCn1c(CCNC(=O)c2ccc3ccccc3n2)nc2cccnc21,7
pos,val,1684,POS-C011510,CCn1c(CN(C)C2CCCN(c3ccccc3)C2)nc2cc(C(=O)O)ccc21,[M+H]+,357849,357851,393.2285,14,15.0,CCn1c(CN(C)C2CCCN(c3ccccc3)C2)nc2c1ccc(C(=O)O)c2,7
pos,val,1685,POS-C011514,CCn1c(CNC(=O)C2CCC2)nc2c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC2,[M+H]+,294425,294427,437.14086,97,20.0,CCn1c(CNC(=O)C2CCC2)nc2c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC2,7
pos,val,1686,POS-C011522,CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)COc3cccc(C)c3)ccc21,[M+H]+,366604,366606,448.18017,38,45.0,CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)COc3cccc(C)c3)ccc21,4
pos,val,1687,POS-C011524,CCn1c(Cc2ccccc2C)nnc1N1CCCC(C)(OC)C1,[M+H]+,271414,271416,329.23359,20,60.0,CCn1c(Cc2ccccc2C)nnc1N1CCCC(C)(OC)C1,7
pos,val,1688,POS-C011529,CCn1c(NC(=O)C2Cc3ccccc3C2)nc2cccnc21,[M+H]+,211339,211341,307.15534,6,60.0,CCn1c(NC(=O)C2Cc3ccccc3C2)nc2c1nccc2,7
pos,val,1689,POS-C011545,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,[M+H]+,40658,40660,336.05834,33,60.0,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,7
pos,val,1690,POS-C011553,CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(N)cc1,[M+H]+,208109,208111,336.12774,22,20.0,CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(N)cc1,7
pos,val,1691,POS-C011571,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,[M+H]+,205176,205178,349.12299,43,60.0,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,7
pos,val,1692,POS-C011572,CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)nc12,[M+H]+,158426,158428,340.04439,38,60.0,CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)nc12,5
pos,val,1693,POS-C011581,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,[M+H]+,487507,487509,350.1863,150,20.0,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,7
pos,val,1694,POS-C011582,CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21,[M+H]+,374299,374301,482.17984,150,20.0,CCn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(OC(F)(F)F)ccc2)CC3)c2c(N)ncnc21,6
pos,val,1695,POS-C011587,CCn1cc(-c2nc(-c3ccncc3)no2)c(=O)c2ccccc21,[M+H]+,200635,200637,319.11895,22,45.0,CCn1cc(-c2nc(-c3ccncc3)no2)c(=O)c2ccccc21,7
pos,val,1696,POS-C011593,CCn1cc(/C=N/NC(=O)COc2cccc(C)c2C)c(C)n1,[M+H]+,187956,187958,315.18155,102,60.0,CCn1cc(/C=N/NC(=O)COc2cccc(C)c2C)c(C)n1,7
pos,val,1697,POS-C011595,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,[M+H]+,457582,457584,301.12952,16,20.0,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,7
pos,val,1698,POS-C011601,CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,[M+H]+,126502,126504,302.12993,121,20.0,CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,10
pos,val,1699,POS-C011617,CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1,[M+H]+,43257,43259,329.13322,26,20.0,CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1,15
pos,val,1700,POS-C011619,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1,[M+H]+,69237,69239,308.10634,16,20.0,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1,4
pos,val,1701,POS-C011627,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,[M+H]+,37578,37580,262.071,71,60.0,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,5
pos,val,1702,POS-C011629,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,[M+H]+,24493,24495,233.09207,55,20.0,CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,17
pos,val,1703,POS-C011641,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1,[M+H]+,535201,535203,354.19245,15,30.0,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,6
pos,val,1704,POS-C011645,CCn1cc(CC(=O)O)cn1,[M+H]+,557779,557781,155.0815,48,60.0,CCn1cc(CC(=O)O)cn1,7
pos,val,1705,POS-C011666,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1,[M+H]+,518803,518805,326.17238,54,60.0,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,7
pos,val,1706,POS-C011669,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,[M+H]+,533714,533716,338.14992,44,20.0,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,4
pos,val,1707,POS-C011677,CCn1cc(S(=O)(=O)N2CC(Cn3cc(Br)cn3)C2)nc1C,[M+H]+,48294,48296,388.04373,92,20.0,CCn1cc(S(=O)(=O)N2CC(Cn3cc(Br)cn3)C2)nc1C,4
pos,val,1708,POS-C011678,CCn1cc(S(=O)(=O)N2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)nc1C,[M+H]+,341396,341398,439.19107,80,60.0,CCn1cc(S(=O)(=O)N2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)nc1C,4
pos,val,1709,POS-C011683,CCn1cc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)nc1C,[M+H]+,114902,114904,343.17984,7,30.0,CCn1cc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)nc1C,7
pos,val,1710,POS-C011690,CCn1cc2c(n1)C(O)CC1(CCNCC1)O2,[M+H]+,32012,32014,238.155,117,60.0,CCn1cc2OC3(CCNCC3)CC(O)c2n1,4
pos,val,1711,POS-C011692,CCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2,[M+H]+,315566,315568,334.19139,55,20.0,CCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2,7
pos,val,1712,POS-C011694,CCn1ccc(C(=O)N(C)Cc2cccnc2Oc2ccccc2)n1,[M+H]+,254038,254040,337.1659,9,15.0,CCn1ccc(C(=O)N(C)Cc2cccnc2Oc2ccccc2)n1,4
pos,val,1713,POS-C011699,CCn1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)n1,[M+H]+,59107,59109,321.05714,10,60.0,CCn1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)n1,4
pos,val,1714,POS-C011700,CCn1ccc(C(=O)O)n1,[M+H]+,430448,430450,141.06585,46,20.0,CCn1ccc(C(=O)O)n1,4
pos,val,1715,POS-C011714,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,[M+H]+,342376,342378,394.22375,27,60.0,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,7
pos,val,1716,POS-C011724,CCn1ccnc1CNc1ncc(-c2ccc(OC)cc2)n1C,[M+H]+,184223,184225,312.18189,21,30.0,CCn1ccnc1CNc1ncc(-c2ccc(OC)cc2)n1C,7
pos,val,1717,POS-C011740,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1,[M+H]+,324362,324364,417.19549,11,20.0,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1,4
pos,val,1718,POS-C011758,CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21,[M+H]+,64534,64536,318.10192,21,20.0,CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21,6
pos,val,1719,POS-C011761,CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2,[M+H]+,229293,229295,342.19245,11,20.0,CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2,7
pos,val,1720,POS-C011762,CCn1cnc2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2,[M+H]+,94262,94264,317.10667,19,60.0,CCn1cnc2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2,7
pos,val,1721,POS-C011771,CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12,[M+H]+,262883,262885,338.19754,18,30.0,CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12,4
pos,val,1722,POS-C011774,CCn1cnnc1C1CCCCN1S(=O)(=O)c1cccc(C#N)c1,[M+H]+,140213,140215,346.13322,46,60.0,CCn1cnnc1C1CCCCN1S(=O)(=O)c1cccc(C#N)c1,7
pos,val,1723,POS-C011786,CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1,[M+H]+,148790,148792,287.18664,11,30.0,CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1,6
pos,val,1724,POS-C011787,CCn1nc(C(=O)N2CCC(C)(c3ccc(Br)cc3)CC2)ccc1=O,[M+H]+,257884,257886,404.09681,52,20.0,CCn1nc(C(=O)N2CCC(C)(c3ccc(Br)cc3)CC2)ccc1=O,4
pos,val,1725,POS-C011788,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,[M+H]+,484326,484328,356.19687,12,20.0,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,7
pos,val,1726,POS-C011798,CCn1nc(C(C)C)cc1C(=O)N1CCOc2cc(O)ccc2C1,[M+H]+,228211,228213,330.18122,18,20.0,CCn1nc(C(C)C)cc1C(=O)N1CCOc2c(ccc(O)c2)C1,7
pos,val,1727,POS-C011802,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,[M+H]+,519548,519550,301.1659,82,20.0,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,7
pos,val,1728,POS-C011805,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,[M+H]+,515212,515214,292.21319,58,20.0,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,7
pos,val,1729,POS-C011812,CCn1nc(C)c(CC(=O)O)c1C,[M+H]+,442491,442493,183.1128,32,60.0,CCn1nc(C)c(CC(=O)O)c1C,7
pos,val,1730,POS-C011815,CCn1nc(C)c(CNC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)n1,[M+H]+,153917,153919,332.21933,18,30.0,CCn1nc(C)c(CNC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)n1,7
pos,val,1731,POS-C011817,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,[M+H]+,511735,511737,344.17509,35,20.0,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,7
pos,val,1732,POS-C011822,CCn1nc(C)c(S(=O)(=O)N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c1C,[M+H]+,319747,319749,445.18165,93,45.0,CCn1nc(C)c(S(=O)(=O)N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c1C,7
pos,val,1733,POS-C011831,CCn1nc(C)cc1-c1nn2c(Cc3ccccc3C)nnc2s1,[M+H]+,173498,173500,339.13864,89,60.0,CCn1nc(C)cc1-c1nn2c(Cc3ccccc3C)nnc2s1,7
pos,val,1734,POS-C011833,CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O,[M+H]+,108603,108605,292.16557,51,20.0,CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O,4
pos,val,1735,POS-C011838,CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21,[M+H]+,420644,420646,850.41072,12,30.0,CCn1nc(C)cc1C(=O)Nc1nc2c(c(OC)cc(C(N)=O)c2)n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2c1c(OCCCN1CCOCC1)cc(C(N)=O)c2,3
pos,val,1736,POS-C011854,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,[M+H]+,266028,266030,369.20335,13,30.0,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,7
pos,val,1737,POS-C011855,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2,[M+H]+,523893,523895,364.15796,150,20.0,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,7
pos,val,1738,POS-C011860,CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C,[M+H]+,62733,62735,335.0502,62,20.0,CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C,7
pos,val,1739,POS-C011862,CCn1ncc(Br)c1C(=O)NCc1ccccn1,[M+H]+,24796,24798,309.03455,19,20.0,CCn1ncc(Br)c1C(=O)NCc1ccccn1,7
pos,val,1740,POS-C011867,CCn1ncc(C(=O)O)c1C1CC1,[M+H]+,441043,441045,181.09715,47,30.0,CCn1ncc(C(=O)O)c1C1CC1,7
pos,val,1741,POS-C011878,CCn1nccc1-c1cccc(-c2noc(-c3cnccn3)n2)c1,[M+H]+,160331,160333,319.13018,40,20.0,CCn1nccc1-c1cccc(-c2noc(-c3cnccn3)n2)c1,4
pos,val,1742,POS-C011879,CCn1nccc1-c1cccc(-c2noc(C3CCCCC3)n2)c1,[M+H]+,259792,259794,323.18664,10,20.0,CCn1nccc1-c1cccc(-c2noc(C3CCCCC3)n2)c1,7
pos,val,1743,POS-C011883,CCn1nccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1,[M+H]+,177692,177694,342.13831,23,60.0,CCn1nccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1,4
pos,val,1744,POS-C011888,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,[M+H]+,40902,40904,308.0393,15,30.0,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,4
pos,val,1745,POS-C011894,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1,[M+H]+,530331,530333,329.17722,11,20.0,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,7
pos,val,1746,POS-C011898,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,[M+H]+,509271,509273,353.04697,68,20.0,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,4
pos,val,1747,POS-C011900,CCn1ncnc1CNc1ccc(Cl)cc1C(=O)N1CCCC1,[M+H]+,141463,141465,334.14291,79,60.0,CCn1ncnc1CNc1c(C(=O)N2CCCC2)cc(Cl)cc1,7
pos,val,1748,POS-C011903,CCn1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1,[M+H]+,44929,44931,310.10653,100,20.0,CCn1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1,4
pos,val,1749,POS-C011905,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,[M+H]+,11182,11184,316.03626,24,20.0,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,7
pos,val,1750,POS-C011913,CCn1nnc2c(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncnc21,[M+H]+,336793,336795,418.1986,76,20.0,CCn1nnc2c(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncnc21,7
pos,val,1751,POS-C011917,CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21,[M+H]+,216033,216035,419.15054,28,60.0,CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21,7
pos,val,1752,POS-C011922,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,[M+H]+,518483,518485,343.13356,141,20.0,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,4
pos,val,1753,POS-C011923,CCn1nnc2c(SCC(=O)c3ccc(OC)cc3)ncnc21,[M+H]+,91317,91319,330.10192,38,60.0,CCn1nnc2c(SCC(=O)c3ccc(OC)cc3)ncnc21,4
pos,val,1754,POS-C011925,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,[M+H]+,528866,528868,320.15059,65,20.0,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,4
pos,val,1755,POS-C011941,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,[M+H]+,498048,498050,467.23292,37,30.0,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,7
pos,val,1756,POS-C011949,CN(C(=O)C1COc2ccccc2O1)C1CN(c2ccccn2)C1,[M+H]+,213746,213748,326.14992,50,45.0,CN(C(=O)C1COc2ccccc2O1)C1CN(c2ccccn2)C1,7
pos,val,1757,POS-C011952,CN(C(=O)CC1CC1)c1ccc(N2CCOCC2)nc1,[M+H]+,108231,108233,276.17065,107,20.0,CN(C(=O)CC1CC1)c1cnc(N2CCOCC2)cc1,7
pos,val,1758,POS-C011953,CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccc(Cl)cc1,[M+H]+,161172,161174,347.06155,19,15.0,CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccc(Cl)cc1,4
pos,val,1759,POS-C011960,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21,[M+H]+,518564,518566,367.06518,31,20.0,CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2,4
pos,val,1760,POS-C011966,CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1,[M+H]+,151219,151221,306.16346,68,60.0,CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1,15
pos,val,1761,POS-C011970,CN(C(=O)Cc1ccc(F)cc1F)C1CN(c2nccnc2C#N)C1,[M+H]+,161665,161667,344.13174,39,20.0,CN(C(=O)Cc1ccc(F)cc1F)C1CN(c2nccnc2C#N)C1,4
pos,val,1762,POS-C011971,CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CN2CCC1CC2,[M+H]+,145428,145430,304.16557,50,60.0,CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CN2CCC1CC2,7
pos,val,1763,POS-C011974,CN(C(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1,[M+H]+,304501,304503,316.1332,17,30.0,CN(C(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1,7
pos,val,1764,POS-C011978,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1,[M+H]+,531938,531940,302.22269,150,60.0,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,7
pos,val,1765,POS-C011986,CN(C(=O)NCc1cc(Cl)c2c(c1)OCCO2)C1CCCC1,[M+H]+,144789,144791,325.13135,14,30.0,CN(C(=O)NCc1cc2c(OCCO2)c(Cl)c1)C1CCCC1,4
pos,val,1766,POS-C011993,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,494850,494852,402.16998,20,60.0,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,4
pos,val,1767,POS-C011996,CN(C(=O)Oc1ccnc2cc(Cl)ccc12)c1ccccc1,[M+H]+,157304,157306,313.07383,17,20.0,CN(C(=O)Oc1c2ccc(Cl)cc2ncc1)c1ccccc1,12
pos,val,1768,POS-C012001,CN(C(=O)c1c(F)cccc1F)C1CN(c2ccccn2)C1,[M+H]+,122899,122901,304.12559,65,20.0,CN(C(=O)c1c(F)cccc1F)C1CN(c2ccccn2)C1,7
pos,val,1769,POS-C012004,CN(C(=O)c1cc(-c2ccccc2)nn1C)C1CN(c2ccccn2)C1,[M+H]+,285309,285311,348.18189,14,20.0,CN(C(=O)c1cc(-c2ccccc2)nn1C)C1CN(c2ccccn2)C1,7
pos,val,1770,POS-C012005,CN(C(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)C1CCS(=O)(=O)C1,[M+H]+,184039,184041,444.07161,23,30.0,CN(C(=O)c1nn(C2CCS(=O)(=O)C2)c(-c2cccs2)c1)C1CCS(=O)(=O)C1,4
pos,val,1771,POS-C012012,CN(C(=O)c1ccc(-c2nn[nH]n2)cn1)C1CCC1,[M+H]+,27144,27146,259.13018,75,20.0,CN(C(=O)c1ncc(-c2n[nH]nn2)cc1)C1CCC1,4
pos,val,1772,POS-C012022,CN(C(=O)c1ccc(OCC2CCOCC2)nc1)c1ccccc1,[M+H]+,259153,259155,327.17032,33,60.0,CN(C(=O)c1ccc(OCC2CCOCC2)nc1)c1ccccc1,6
pos,val,1773,POS-C012029,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,[M+H]+,304637,304639,332.12812,24,20.0,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,4
pos,val,1774,POS-C012031,CN(C(=O)c1ccccn1)C1CN(c2ccc3nncn3n2)C1,[M+H]+,91385,91387,310.14108,64,20.0,CN(C(=O)c1ccccn1)C1CN(c2ccc3nncn3n2)C1,7
pos,val,1775,POS-C012034,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1,[M+H]+,482082,482084,407.17386,76,60.0,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,4
pos,val,1776,POS-C012039,CN(C(=O)c1cncc(Br)c1)C1CN(c2cc3c(nn2)CCC3)C1,[M+H]+,169881,169883,388.07675,76,20.0,CN(C(=O)c1cncc(Br)c1)C1CN(c2cc3c(nn2)CCC3)C1,4
pos,val,1777,POS-C012044,CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1,[M+H]+,133687,133689,308.08704,16,20.0,CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1,4
pos,val,1778,POS-C012046,CN(C(=S)NC(=O)c1ccc(Br)o1)c1ccccc1,[M+H]+,36350,36352,338.97974,23,60.0,CN(C(=S)NC(=O)c1ccc(Br)o1)c1ccccc1,4
pos,val,1779,POS-C012048,CN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)C1CCCCC1,[M+H]+,98153,98155,345.05897,17,20.0,CN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)C1CCCCC1,4
pos,val,1780,POS-C012055,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,[M+H]+,493739,493741,429.20335,31,60.0,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,4
pos,val,1781,POS-C012070,CN(C)C(=O)CCNC(=O)N1CCCC1c1cccc(F)c1,[M+H]+,147991,147993,308.17688,8,20.0,CN(C)C(=O)CCNC(=O)N1CCCC1c1cc(F)ccc1,7
pos,val,1782,POS-C012082,CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1,[M+H]+,331834,331836,357.17099,75,75.0,CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1,6
pos,val,1783,POS-C012085,CN(C)C(=O)Cn1ccc(NC(=O)N2CCC3(CCOCC3)CC2)n1,[M+H]+,196697,196699,350.21867,27,60.0,CN(C)C(=O)Cn1ccc(NC(=O)N2CCC3(CCOCC3)CC2)n1,7
pos,val,1784,POS-C012097,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,[M+H]+,476556,476558,329.1972,19,60.0,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,4
pos,val,1785,POS-C012101,CN(C)C(=O)N1CCN(C(=O)Cc2[nH]nc3ccccc23)C(C)(C)C1,[M+H]+,233807,233809,344.2081,29,30.0,CN(C)C(=O)N1CCN(C(=O)Cc2c3ccccc3n[nH]2)C(C)(C)C1,7
pos,val,1786,POS-C012103,CN(C)C(=O)N1CCN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC1,[M+H]+,256526,256528,388.13255,25,60.0,CN(C)C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)oc2ccccc23)CC1,4
pos,val,1787,POS-C012128,CN(C)C(=O)c1ccc(C(=O)N2CCC(c3nc(N)n(C)n3)CC2)cc1,[M+H]+,232445,232447,357.20335,4,30.0,CN(C)C(=O)c1ccc(C(=O)N2CCC(c3nn(C)c(N)n3)CC2)cc1,7
pos,val,1788,POS-C012158,CN(C)C(C(=O)O)c1cscn1,[M+H]+,501082,501084,187.05357,10,30.0,CN(C)C(C(=O)O)c1cscn1,7
pos,val,1789,POS-C012163,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,[M+H]+,474169,474171,335.13209,28,60.0,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,7
pos,val,1790,POS-C012181,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1,[M+H]+,244608,244610,461.04868,11,30.0,CN(C)C/C=C/C(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1,4
pos,val,1791,POS-C012196,CN(C)C1CN(C(=O)Nc2cccc(N3CCOCC3)c2)C1,[M+H]+,152783,152785,305.1972,45,60.0,CN(C)C1CN(C(=O)Nc2cc(N3CCOCC3)ccc2)C1,4
pos,val,1792,POS-C012200,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,[M+H]+,452074,452076,351.10971,7,30.0,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,5
pos,val,1793,POS-C012205,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,[M+H]+,153964,153966,264.19581,26,20.0,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,15
pos,val,1794,POS-C012219,CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1,[M+H]+,14004,14006,246.04469,11,60.0,CN(C)CCC(=O)c1cc(Cl)c(Cl)cc1,6
pos,val,1795,POS-C012220,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,[M+H]+,136463,136465,319.08044,12,15.0,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,12
pos,val,1796,POS-C012242,CN(C)CCCN1c2ccccc2Sc2ccccc21,[M+H]+,180660,180662,285.142,9,20.0,CN(C)CCCN1c2ccccc2Sc2ccccc21,7
pos,val,1797,POS-C012258,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,[M+H]+,284410,284412,325.17107,4,20.0,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2,15
pos,val,1798,POS-C012267,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,[M+H]+,483034,483036,388.12449,11,30.0,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,7
pos,val,1799,POS-C012304,CN(C)CCOc1cccc2c1Sc1ccccc1CC2O,[M+H]+,222678,222680,316.13658,31,20.0,CN(C)CCOc1cccc2c1Sc1ccccc1CC2O,7
pos,val,1800,POS-C012314,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,[M+H]+,296871,296873,387.18492,9,15.0,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,7
pos,val,1801,POS-C012316,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21,[M+H]+,550501,550503,438.19428,29,30.0,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,7
pos,val,1802,POS-C012323,CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12,[M+H]+,449840,449842,219.1128,19,15.0,CN(C)Cc1c[nH]c2c1ccc(C(=O)O)c2,4
pos,val,1803,POS-C012327,CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,[M+H]+,253608,253610,321.17099,4,20.0,CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,4
pos,val,1804,POS-C012330,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(N)=O)ccc23)c1,[M+H]+,375917,375919,413.1972,126,20.0,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(N)=O)c3)ccc1,7
pos,val,1805,POS-C012335,CN(C)Cc1sc2c(c1NC(=O)c1ccccc1)CCCC2,[M+H]+,224968,224970,315.15256,27,20.0,CN(C)Cc1sc2c(c1NC(=O)c1ccccc1)CCCC2,7
pos,val,1806,POS-C012342,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,[M+H]+,520256,520258,348.14887,150,20.0,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,7
pos,val,1807,POS-C012351,CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,[M+H]+,213010,213012,445.11519,35,60.0,CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,4
pos,val,1808,POS-C012366,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1,[M+H]+,353596,353598,425.15295,10,30.0,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1,7
pos,val,1809,POS-C012379,CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,[M+H]+,182602,182604,398.16616,10,20.0,CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,7
pos,val,1810,POS-C012387,CN(C)c1cc(-c2nc(-c3cnc4cnccn34)no2)ccn1,[M+H]+,86349,86351,308.12543,12,20.0,CN(C)c1nccc(-c2nc(-c3cnc4cnccn34)no2)c1,4
pos,val,1811,POS-C012389,CN(C)c1cc(C(=O)O)nnc1C1CC1,[M+H]+,3226,3228,208.10805,150,20.0,CN(C)c1cc(C(=O)O)nnc1C1CC1,7
pos,val,1812,POS-C012392,CN(C)c1cc(N(C2CC2)C2CCN(C(=O)C(C)(C)C)CC2)ncn1,[M+H]+,272715,272717,346.26014,16,20.0,CN(C)c1cc(N(C2CC2)C2CCN(C(=O)C(C)(C)C)CC2)ncn1,7
pos,val,1813,POS-C012395,CN(C)c1cc(N2CCN(c3ncnc4c3cnn4C)CC2)ncn1,[M+H]+,147063,147065,340.19927,21,45.0,CN(C)c1cc(N2CCN(c3ncnc4c3cnn4C)CC2)ncn1,7
pos,val,1814,POS-C012398,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,[M+H]+,553560,553562,586.28714,26,60.0,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,9
pos,val,1815,POS-C012399,CN(C)c1cc(NC2CCN(c3cc(C#N)ccn3)CC2)ncn1,[M+H]+,185032,185034,324.19312,19,45.0,CN(C)c1cc(NC2CCN(c3cc(C#N)ccn3)CC2)ncn1,15
pos,val,1816,POS-C012405,CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)c2ccccc12,[M+H]+,305322,305324,315.14919,86,20.0,CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc23)c2ccccc12,4
pos,val,1817,POS-C012406,CN(C)c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,[M+H]+,255853,255855,324.17065,58,60.0,CN(C)c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,7
pos,val,1818,POS-C012425,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,[M+H]+,495299,495301,374.25907,150,20.0,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,4
pos,val,1819,POS-C012437,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cn1,[M+H]+,231940,231942,409.13626,18,60.0,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cn1,7
pos,val,1820,POS-C012449,CN(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)cs2)cc1,[M+H]+,190823,190825,350.13553,52,30.0,CN(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)cs2)cc1,7
pos,val,1821,POS-C012456,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1,[M+H]+,514984,514986,310.15837,98,20.0,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,7
pos,val,1822,POS-C012465,CN(C)c1cccc(C(=O)N2CC(N3CCNC(=O)C3)C2)c1,[M+H]+,149105,149107,303.18155,28,30.0,CN(C)c1cccc(C(=O)N2CC(N3CCNC(=O)C3)C2)c1,7
pos,val,1823,POS-C012476,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,[M+H]+,540217,540219,339.21794,139,20.0,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,7
pos,val,1824,POS-C012480,CN(C)c1cccc(C(=O)NCc2cn(-c3ccsc3)nn2)c1,[M+H]+,132226,132228,328.12266,23,20.0,CN(C)c1cccc(C(=O)NCc2cn(-c3ccsc3)nn2)c1,4
pos,val,1825,POS-C012481,CN(C)c1cccc(C(=O)NCc2cncc(-c3cccs3)c2)c1,[M+H]+,249940,249942,338.13216,88,60.0,CN(C)c1cccc(C(=O)NCc2cncc(-c3cccs3)c2)c1,7
pos,val,1826,POS-C012485,CN(C)c1cccc(CCc2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1,[M+H]+,338022,338024,377.1972,14,20.0,CN(C)c1cccc(CCc2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1,7
pos,val,1827,POS-C012486,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,[M+H]+,481121,481123,347.24415,29,45.0,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,7
pos,val,1828,POS-C012497,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,[M+H]+,140117,140119,314.16115,110,20.0,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,7
pos,val,1829,POS-C012498,CN(C)c1ccnc(CNC(=O)c2c(F)cccc2Cl)n1,[M+H]+,60402,60404,309.09129,21,45.0,CN(C)c1ccnc(CNC(=O)c2c(F)cccc2Cl)n1,7
pos,val,1830,POS-C012507,CN(C)c1cnc(C(=O)O)cn1,[M+H]+,434318,434320,168.07675,58,30.0,CN(C)c1ncc(C(=O)O)nc1,7
pos,val,1831,POS-C012513,CN(C)c1n[nH]c(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)n1,[M+H]+,65493,65495,350.11268,9,30.0,CN(C)c1n[nH]c(NC(=O)c2cc(N3CCNC3=O)c(Cl)cc2)n1,4
pos,val,1832,POS-C012514,CN(C)c1nc(-c2ccccc2)c(C(=O)N2CCCC2)s1,[M+H]+,139684,139686,302.13216,43,60.0,CN(C)c1nc(-c2ccccc2)c(C(=O)N2CCCC2)s1,7
pos,val,1833,POS-C012523,CN(C)c1nc(N)nc(COc2ccc3oc4ccccc4c3c2)n1,[M+H]+,207913,207915,336.1455,96,20.0,CN(C)c1nc(N)nc(COc2ccc3oc4ccccc4c3c2)n1,4
pos,val,1834,POS-C012524,CN(C)c1nc(N)nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)n1,[M+H]+,338643,338645,449.18665,9,60.0,CN(C)c1nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)nc(N)n1,4
pos,val,1835,POS-C012527,CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1,[M+H]+,189140,189142,343.1877,14,45.0,CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1,7
pos,val,1836,POS-C012529,CN(C)c1nc(OCCNC(=O)COc2ccccc2Cl)nc(N(C)C)n1,[M+H]+,189499,189501,395.15929,49,60.0,CN(C)c1nc(N(C)C)nc(OCCNC(=O)COc2ccccc2Cl)n1,7
pos,val,1837,POS-C012543,CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1,[M+H]+,40023,40025,347.07841,3,20.0,CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1,7
pos,val,1838,POS-C012547,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,[M+H]+,531663,531665,315.21794,28,20.0,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,7
pos,val,1839,POS-C012550,CN(C)c1ncccc1CNC(=O)c1ncnc2c1CCCC2,[M+H]+,184339,184341,312.18189,17,30.0,CN(C)c1c(CNC(=O)c2ncnc3c2CCCC3)cccn1,15
pos,val,1840,POS-C012555,CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1,[M+H]+,299603,299605,385.23465,23,60.0,CN(C)c1nn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)cn1,7
pos,val,1841,POS-C012559,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O,[M+H]+,31864,31866,295.15131,14,20.0,CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](N)[C@H]3O)c2ncn1,4
pos,val,1842,POS-C012565,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,[M+H]+,319768,319770,292.20598,28,60.0,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,31
pos,val,1843,POS-C012569,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,[M+H]+,84162,84164,317.05905,9,20.0,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,7
pos,val,1844,POS-C012571,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,[M+H]+,464525,464527,341.15295,47,20.0,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,4
pos,val,1845,POS-C012576,CN(C1CCCN(c2ncnc3cnccc23)C1)S(C)(=O)=O,[M+H]+,74087,74089,322.13322,14,20.0,CN(C1CCCN(c2ncnc3cnccc23)C1)S(C)(=O)=O,7
pos,val,1846,POS-C012598,CN(C1CCN(c2ncnc3ncccc23)C1)S(C)(=O)=O,[M+H]+,47512,47514,308.11757,116,20.0,CN(C1CCN(c2ncnc3ncccc23)C1)S(C)(=O)=O,7
pos,val,1847,POS-C012600,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1,[M+H]+,486729,486731,417.12788,150,30.0,CN(C1CCc2c(C1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1,4
pos,val,1848,POS-C012614,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1,[M+H]+,193392,193394,349.18703,80,20.0,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cn(C)nc1,4
pos,val,1849,POS-C012632,CN(CC(=O)O)C(N)=NP(=O)(O)O,[M+H]+,424565,424567,212.04308,6,30.0,CN(CC(=O)O)C(N)=NP(=O)(O)O,4
pos,val,1850,POS-C012639,CN(CC(=O)O)c1nc2ccccc2s1,[M+H]+,506,508,223.05357,12,20.0,CN(CC(=O)O)c1nc2ccccc2s1,7
pos,val,1851,POS-C012662,CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1,[M+H]+,196355,196357,290.22269,15,20.0,CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1,7
pos,val,1852,POS-C012664,CN(CC1CCCCC1O)c1ccc2nnc(-c3ccccc3)n2n1,[M+H]+,262782,262784,338.19754,43,60.0,CN(CC1CCCCC1O)c1nn2c(-c3ccccc3)nnc2cc1,4
pos,val,1853,POS-C012665,CN(CC1CCCO1)C(=O)C1CCN(C(=O)c2ccoc2)CC1,[M+H]+,192901,192903,321.18088,52,60.0,CN(CC1CCCO1)C(=O)C1CCN(C(=O)c2cocc2)CC1,7
pos,val,1854,POS-C012670,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,[M+H]+,531636,531638,374.20499,10,15.0,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,4
pos,val,1855,POS-C012679,CN(CC1CN(c2ccc3nccn3n2)C1)S(=O)(=O)C1CC1,[M+H]+,74157,74159,322.13322,8,45.0,CN(CC1CN(c2ccc3nccn3n2)C1)S(=O)(=O)C1CC1,7
pos,val,1856,POS-C012681,CN(CC1CN(c2cnc3ccccc3n2)C1)S(=O)(=O)C1CC1,[M+H]+,143433,143435,333.13797,69,20.0,CN(CC1CN(c2cnc3ccccc3n2)C1)S(=O)(=O)C1CC1,7
pos,val,1857,POS-C012703,CN(CC1Cc2ccccc2CO1)C(=O)c1ccc2c(c1)OCO2,[M+H]+,250935,250937,326.13868,10,30.0,CN(CC1Cc2ccccc2CO1)C(=O)c1ccc2c(c1)OCO2,7
pos,val,1858,POS-C012715,CN(CCCNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21)C1CCCCC1,[M+H]+,360804,360806,399.27545,5,60.0,CN(CCCNC(=O)c1cc2c(cc1)N1CCCCC1C(=O)N2)C1CCCCC1,6
pos,val,1859,POS-C012724,CN(CCN1CCCC1=O)C(=O)CC1CC(=O)Nc2ccccc21,[M+H]+,228173,228175,330.18122,91,20.0,CN(CCN1CCCC1=O)C(=O)CC1CC(=O)Nc2ccccc21,7
pos,val,1860,POS-C012731,CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C,[M+H]+,322341,322343,411.21391,125,20.0,CN(CCNc1nn2c(-c3ccc(C(N)=O)cc3)cnc2cc1)C(=O)OC(C)(C)C,7
pos,val,1861,POS-C012734,CN(CCO)CCSSCCN(C)CCO,[M+H]+,6167,6169,269.1352,42,30.0,CN(CCO)CCSSCCN(C)CCO,4
pos,val,1862,POS-C012751,CN(CCn1cccn1)C(=O)c1cccc2[nH]c(C(F)F)nc12,[M+H]+,89706,89708,320.13174,106,20.0,CN(CCn1cccn1)C(=O)c1c2nc(C(F)F)[nH]c2ccc1,7
pos,val,1863,POS-C012755,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,[M+H]+,492785,492787,407.2354,112,20.0,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,4
pos,val,1864,POS-C012768,CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1,[M+H]+,365319,365321,389.18597,20,15.0,CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1,7
pos,val,1865,POS-C012774,CN(Cc1cccc(C#N)c1)C(=O)c1cc(C(C)(C)C)n2ncnc2n1,[M+H]+,254393,254395,349.17713,8,20.0,CN(Cc1cc(C#N)ccc1)C(=O)c1nc2ncnn2c(C(C)(C)C)c1,7
pos,val,1866,POS-C012779,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1,[M+H]+,544479,544481,409.14706,16,15.0,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,7
pos,val,1867,POS-C012780,CN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1,[M+H]+,110437,110439,311.14239,85,20.0,CN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1,7
pos,val,1868,POS-C012810,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,[M+H]+,288294,288296,455.17859,11,30.0,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,28
pos,val,1869,POS-C012829,CN(c1cc(-c2nc(C3(N)CCC3)no2)ccn1)C1CCCC1,[M+H]+,190900,190902,314.19754,32,30.0,CN(c1nccc(-c2nc(C3(N)CCC3)no2)c1)C1CCCC1,7
pos,val,1870,POS-C012834,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,[M+H]+,464466,464468,325.15804,11,15.0,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,7
pos,val,1871,POS-C012836,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,[M+H]+,347844,347846,519.07669,52,60.0,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,7
pos,val,1872,POS-C012837,CN(c1ccc(C(F)(F)F)cn1)C1CN(c2ccccn2)C1,[M+H]+,89811,89813,309.13216,5,30.0,CN(c1ccc(C(F)(F)F)cn1)C1CN(c2ccccn2)C1,7
pos,val,1873,POS-C012844,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,[M+H]+,490397,490399,361.20229,49,60.0,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,15
pos,val,1874,POS-C012857,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,[M+H]+,540302,540304,339.21794,13,30.0,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,7
pos,val,1875,POS-C012859,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1,[M+H]+,450193,450195,294.10192,33,20.0,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,7
pos,val,1876,POS-C012870,CN(c1ncc(Cl)cn1)C1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1,[M+H]+,341825,341827,431.18444,34,60.0,CN(c1ncc(Cl)cn1)C1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1,7
pos,val,1877,POS-C012871,CN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2cccnc2)CC1,[M+H]+,178733,178735,346.14291,24,60.0,CN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2cccnc2)CC1,4
pos,val,1878,POS-C012880,CN(c1ncc(Cl)cn1)C1CCN(Cc2nnc3n2CCC3)CC1,[M+H]+,147839,147841,348.1698,6,20.0,CN(c1ncc(Cl)cn1)C1CCN(Cc2nnc3n2CCC3)CC1,7
pos,val,1879,POS-C012882,CN(c1ncc(Cl)cn1)C1CCN(c2ccc3nncn3n2)CC1,[M+H]+,95437,95439,345.13375,59,60.0,CN(c1ncc(Cl)cn1)C1CCN(c2ccc3nncn3n2)CC1,4
pos,val,1880,POS-C012885,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,[M+H]+,514142,514144,335.13816,146,20.0,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,4
pos,val,1881,POS-C012893,CN(c1ncccc1C(F)(F)F)C1CCCN(CCn2cccn2)C1,[M+H]+,186156,186158,354.19001,27,30.0,CN(c1c(C(F)(F)F)cccn1)C1CCCN(CCn2cccn2)C1,7
pos,val,1882,POS-C012895,CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,[M+H]+,308082,308084,508.13732,27,60.0,CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O,15
pos,val,1883,POS-C012897,CN(c1ncnc2ccc(F)cc12)C1CN(c2cnccn2)C1,[M+H]+,123759,123761,311.1415,69,20.0,CN(c1ncnc2ccc(F)cc12)C1CN(c2cnccn2)C1,7
pos,val,1884,POS-C012898,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,[M+H]+,512559,512561,324.10259,150,20.0,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,15
pos,val,1885,POS-C012900,CN(c1nnnn1Cc1ccc(CN2CCCC2=O)cc1)C1CC1,[M+H]+,188933,188935,327.19279,27,20.0,CN(c1nnnn1Cc1ccc(CN2CCCC2=O)cc1)C1CC1,7
pos,val,1886,POS-C012907,CN1C(=O)C(CC(=O)c2ccc(Br)cc2)c2ccccc21,[M+H]+,158509,158511,344.02807,14,60.0,CN1C(=O)C(CC(=O)c2ccc(Br)cc2)c2ccccc21,4
pos,val,1887,POS-C012915,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,[M+H]+,513404,513406,273.12337,17,60.0,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,4
pos,val,1888,POS-C012921,CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1,[M+H]+,23925,23927,238.0874,69,20.0,CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1,7
pos,val,1889,POS-C012926,CN1C(=O)CC(C(=O)O)c2ccccc21,[M+H]+,12199,12201,206.08117,20,20.0,CN1C(=O)CC(C(=O)O)c2ccccc21,7
pos,val,1890,POS-C012939,CN1C(=O)CCc2cc(C(=O)O)ccc21,[M+H]+,12104,12106,206.08117,35,20.0,CN1C(=O)CCc2c1ccc(C(=O)O)c2,4
pos,val,1891,POS-C012942,CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21,[M+H]+,256367,256369,340.16557,54,20.0,CN1C(=O)CCc2c1ccc(NC(=O)NCC(O)c1ccccc1)c2,4
pos,val,1892,POS-C012948,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21,[M+H]+,460760,460762,319.03994,77,45.0,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2,4
pos,val,1893,POS-C012949,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,[M+H]+,538448,538450,337.15467,24,30.0,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,7
pos,val,1894,POS-C012958,CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,[M+H]+,318704,318706,429.1591,24,60.0,CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,7
pos,val,1895,POS-C012967,CN1C(=O)NC2(CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O,[M+H]+,222328,222330,356.17172,11,20.0,CN1C(=O)NC2(CCN(C(=O)c3cc(N(C)C)cc(C#N)c3)CC2)C1=O,7
pos,val,1896,POS-C012969,CN1C(=O)NC2(CCN(C(=O)c3ccc4ncsc4c3)CC2)C1=O,[M+H]+,128436,128438,345.10159,11,20.0,CN1C(=O)NC2(CCN(C(=O)c3cc4c(cc3)ncs4)CC2)C1=O,4
pos,val,1897,POS-C012974,CN1C(=O)N[C@@H]2CN(CCc3ccc(F)c(F)c3)CC[C@@H]21,[M+H]+,102158,102160,296.15689,134,20.0,CN1C(=O)N[C@@H]2CN(CCc3cc(F)c(F)cc3)CC[C@@H]21,7
pos,val,1898,POS-C012977,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,[M+H]+,550109,550111,409.1659,33,60.0,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,4
pos,val,1899,POS-C012980,CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3,[M+H]+,405547,405549,697.10259,141,20.0,CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3,7
pos,val,1900,POS-C012983,CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2,[M+H]+,400109,400111,494.26495,65,20.0,CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2,4
pos,val,1901,POS-C012990,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,[M+H]+,277618,277620,432.1024,21,15.0,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,4
pos,val,1902,POS-C013006,CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,[M+H]+,273690,273692,414.04738,15,30.0,CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,7
pos,val,1903,POS-C013010,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,[M+H]+,35866,35868,371.9874,35,60.0,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O,12
pos,val,1904,POS-C013011,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,[M+H]+,506776,506778,338.02637,18,20.0,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,4
pos,val,1905,POS-C013017,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2,[M+H]+,191950,191952,306.16998,34,45.0,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2,15
pos,val,1906,POS-C013029,CN1CC(C(=O)N2CCC(Oc3ccccn3)CC2)CC1=O,[M+H]+,145583,145585,304.16557,69,20.0,CN1CC(C(=O)N2CCC(Oc3ccccn3)CC2)CC1=O,7
pos,val,1907,POS-C013030,CN1CC(C(=O)N2CCCN(c3ccc(F)c(F)c3)CC2)c2ccccc2C1=O,[M+H]+,335545,335547,400.18311,7,20.0,CN1CC(C(=O)N2CCCN(c3cc(F)c(F)cc3)CC2)c2ccccc2C1=O,3
pos,val,1908,POS-C013053,CN1CC2(CC3CCC(C2)N3Cc2ccn(C)c(=O)c2)OCC1=O,[M+H]+,233291,233293,332.19687,104,20.0,CN1CC2(CC3CCC(C2)N3Cc2ccn(C)c(=O)c2)OCC1=O,4
pos,val,1909,POS-C013061,CN1CC2CN(S(=O)(=O)C3CC3)CCN2C1=O,[M+H]+,5555,5557,260.10634,72,20.0,CN1CC2CN(S(=O)(=O)C3CC3)CCN2C1=O,7
pos,val,1910,POS-C013067,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,[M+H]+,255551,255553,308.17574,54,60.0,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1,15
pos,val,1911,POS-C013068,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,[M+H]+,251172,251174,294.1311,47,60.0,CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1,15
pos,val,1912,POS-C013090,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,[M+H]+,519704,519706,317.14306,150,20.0,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,7
pos,val,1913,POS-C013092,CN1CCC(N2CC(n3c(C4CC4)nc4ccccc43)C2)CC1,[M+H]+,268658,268660,311.22302,23,30.0,CN1CCC(N2CC(n3c(C4CC4)nc4ccccc43)C2)CC1,7
pos,val,1914,POS-C013097,CN1CCC(N2CCC(NC(=O)c3cn(C)cn3)CC2)C1=O,[M+H]+,112919,112921,306.19245,25,30.0,CN1CCC(N2CCC(NC(=O)c3cn(C)cn3)CC2)C1=O,7
pos,val,1915,POS-C013100,CN1CCC(N2CCC(c3c[nH]c4ncccc34)CC2)C1=O,[M+H]+,187467,187469,299.18664,57,60.0,CN1CCC(N2CCC(c3c[nH]c4c3cccn4)CC2)C1=O,7
pos,val,1916,POS-C013102,CN1CCC(N2CCN(C(=O)c3ccnc(N4CCNC(c5ccccc5)C4)c3)CC2)CC1,[M+H]+,389318,389320,449.30234,9,20.0,CN1CCC(N2CCN(C(=O)c3ccnc(N4CCNC(c5ccccc5)C4)c3)CC2)CC1,4
pos,val,1917,POS-C013108,CN1CCC(NS(=O)(=O)c2cccnc2C(F)(F)F)CC1,[M+H]+,29072,29074,324.09881,67,45.0,CN1CCC(NS(=O)(=O)c2c(C(F)(F)F)nccc2)CC1,7
pos,val,1918,POS-C013111,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,[M+H]+,473448,473450,388.14473,35,20.0,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,4
pos,val,1919,POS-C013116,CN1CCC(OC(=O)c2ccccc2I)CC1,[M+H]+,45351,45353,346.02985,17,45.0,CN1CCC(OC(=O)c2ccccc2I)CC1,7
pos,val,1920,POS-C013120,CN1CCC(c2c[nH]c3ccc(O)cc23)CC1,[M+H]+,71463,71465,231.14919,39,60.0,CN1CCC(c2c[nH]c3c2cc(O)cc3)CC1,4
pos,val,1921,POS-C013129,CN1CCC2(CC1)C1C(=O)NC(=O)C2C(=O)NC1=O,[M+H]+,27868,27870,266.11353,95,60.0,CN1CCC2(CC1)C1C(=O)NC(=O)C2C(=O)NC1=O,4
pos,val,1922,POS-C013134,CN1CCC=C(C(=O)O)C1,[M+H]+,431413,431415,142.08625,9,20.0,CN1CCC=C(C(=O)O)C1,3
pos,val,1923,POS-C013137,CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1,[M+H]+,321493,321495,400.21433,15,60.0,CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1,4
pos,val,1924,POS-C013140,CN1CCCC(N2CCNCC2=O)C1,[M+H]+,5974,5976,198.16009,40,60.0,CN1CCCC(N2CCNCC2=O)C1,7
pos,val,1925,POS-C013174,CN1CCC[C@H]1c1nc(-c2ccnc(-n3ccnc3)c2)no1,[M+H]+,94450,94452,297.14583,40,60.0,CN1CCC[C@H]1c1nc(-c2cc(-n3ccnc3)ncc2)no1,4
pos,val,1926,POS-C013176,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,[M+H]+,469160,469162,301.13691,100,20.0,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,7
pos,val,1927,POS-C013177,CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21,[M+H]+,106034,106036,325.12165,37,30.0,CN1CCCc2c1cc(S(=O)(=O)NC(=O)C1(C)COC1)cc2,4
pos,val,1928,POS-C013179,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,[M+H]+,469015,469017,382.09867,32,60.0,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,4
pos,val,1929,POS-C013185,CN1CCN(C(=O)C2CCN(C(=O)c3cc4occc4[nH]3)CC2)CC1,[M+H]+,231694,231696,345.19212,47,60.0,CN1CCN(C(=O)C2CCN(C(=O)c3cc4c(cco4)[nH]3)CC2)CC1,4
pos,val,1930,POS-C013193,CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1,[M+H]+,53796,53798,304.16894,22,60.0,CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1,7
pos,val,1931,POS-C013202,CN1CCN(C(=O)NC2CCC(O)CC2)Cc2ccccc21,[M+H]+,194217,194219,304.20195,44,20.0,CN1CCN(C(=O)NC2CCC(O)CC2)Cc2ccccc21,4
pos,val,1932,POS-C013209,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,[M+H]+,493311,493313,442.22712,14,30.0,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,4
pos,val,1933,POS-C013218,CN1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,[M+H]+,252824,252826,325.15467,75,20.0,CN1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,4
pos,val,1934,POS-C013221,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1,[M+H]+,376642,376644,400.20195,21,60.0,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1,4
pos,val,1935,POS-C013228,CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1,[M+H]+,17113,17115,302.08369,78,60.0,CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1,12
pos,val,1936,POS-C013230,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,[M+H]+,27338,27340,304.04365,22,20.0,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,4
pos,val,1937,POS-C013236,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,[M+H]+,520189,520191,320.14272,41,20.0,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,7
pos,val,1938,POS-C013237,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1,[M+H]+,261197,261199,412.12563,13,60.0,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1,7
pos,val,1939,POS-C013242,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1,[M+H]+,542375,542377,355.15717,28,20.0,CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1,4
pos,val,1940,POS-C013251,CN1CCN(C=Nc2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1,[M+H]+,339887,339889,360.21827,34,60.0,CN1CCN(C=Nc2nc3c(CCCC3)c(-c3ccccc3)c2C#N)CC1,4
pos,val,1941,POS-C013255,CN1CCN(CC#CCOC2CCN(C(=O)c3cccc4ccccc34)CC2)CC1,[M+H]+,380598,380600,406.2489,13,60.0,CN1CCN(CC#CCOC2CCN(C(=O)c3cccc4ccccc34)CC2)CC1,7
pos,val,1942,POS-C013276,CN1CCN(CCNC(=O)c2cc(-c3ccccc3)cn2C)CC1,[M+H]+,268870,268872,327.21794,14,20.0,CN1CCN(CCNC(=O)c2cc(-c3ccccc3)cn2C)CC1,7
pos,val,1943,POS-C013283,CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,[M+H]+,402675,402677,569.24825,14,30.0,CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Cc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)CC1,7
pos,val,1944,POS-C013286,CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1,[M+H]+,340265,340267,432.22548,15,60.0,CN1CCN(Cc2ccc(NC(=O)c3c(Nc4c5cc[nH]c5ncn4)cn[nH]3)cc2)CC1,4
pos,val,1945,POS-C013291,CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1,[M+H]+,442323,442325,339.97836,21,15.0,CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1,9
pos,val,1946,POS-C013296,CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,[M+H]+,441558,441560,324.96746,27,20.0,CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,4
pos,val,1947,POS-C013303,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,[M+H]+,171126,171128,364.11257,9,20.0,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1,12
pos,val,1948,POS-C013305,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1,[M+H]+,493595,493597,382.20262,100,45.0,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,7
pos,val,1949,POS-C013309,CN1CCN(c2cc(N3CCOC4(CCCOC4)C3)ncn2)CC1=O,[M+H]+,195028,195030,348.20302,22,20.0,CN1CCN(c2cc(N3CCOC4(CCCOC4)C3)ncn2)CC1=O,7
pos,val,1950,POS-C013311,CN1CCN(c2cc(NC(=O)Cn3ccc4ccccc43)ncn2)CC1,[M+H]+,260692,260694,351.19279,33,60.0,CN1CCN(c2cc(NC(=O)Cn3ccc4ccccc43)ncn2)CC1,7
pos,val,1951,POS-C013318,CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,[M+H]+,402791,402793,556.253,17,30.0,CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1,4
pos,val,1952,POS-C013319,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1,[M+H]+,351996,351998,440.18926,43,45.0,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1,4
pos,val,1953,POS-C013332,CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1,[M+H]+,342342,342344,394.22375,13,20.0,CN1CCN(c2cc(N3CCCCC3)c(NC(=O)c3ccc(C#N)o3)cc2)CC1,4
pos,val,1954,POS-C013336,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,[M+H]+,367913,367915,533.2231,98,20.0,CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1,4
pos,val,1955,POS-C013339,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1,[M+H]+,412824,412826,537.33364,3,60.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]4)[nH]3)CC1,3
pos,val,1956,POS-C013349,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,[M+H]+,532080,532082,333.2285,90,45.0,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,7
pos,val,1957,POS-C013360,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,[M+H]+,374636,374638,439.1877,5,20.0,CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1,4
pos,val,1958,POS-C013362,CN1CCN(c2nc(N)c(C#N)c(-c3ccc(F)cc3)n2)CC1,[M+H]+,130662,130664,313.15715,65,60.0,CN1CCN(c2nc(-c3ccc(F)cc3)c(C#N)c(N)n2)CC1,15
pos,val,1959,POS-C013368,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,[M+H]+,513282,513284,372.0544,82,20.0,CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1,4
pos,val,1960,POS-C013380,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,[M+H]+,368579,368581,394.22892,31,45.0,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,15
pos,val,1961,POS-C013385,CN1CCOC(CNC(=O)NC2CC2c2cccc(F)c2)C1,[M+H]+,147995,147997,308.17688,17,30.0,CN1CCOC(CNC(=O)NC2CC2c2cc(F)ccc2)C1,7
pos,val,1962,POS-C013391,CN1CCOC2CN(C(=O)c3ccc4cc[nH]c4n3)CC21,[M+H]+,100126,100128,287.15025,22,20.0,CN1CCOC2CN(C(=O)c3ccc4cc[nH]c4n3)CC21,7
pos,val,1963,POS-C013406,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO,[M+H]+,329891,329893,470.09766,4,60.0,CN1CC[C@H](c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)[C@H]1CO,3
pos,val,1964,POS-C013410,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,[M+H]+,252135,252137,277.16992,19,20.0,CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1,20
pos,val,1965,POS-C013412,CN1CCc2c(sc3c2C(=O)NC(c2cc4c(cc2Cl)OCO4)N3)C1,[M+H]+,163444,163446,378.06737,31,20.0,CN1CCc2c(C1)sc1c2C(=O)NC(c2cc3c(cc2Cl)OCO3)N1,4
pos,val,1966,POS-C013414,CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1,[M+H]+,169897,169899,332.06445,13,20.0,CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1,7
pos,val,1967,POS-C013415,CN1CCc2cc(C(=O)O)ccc21,[M+H]+,1703,1705,178.08625,63,20.0,CN1CCc2c1ccc(C(=O)O)c2,7
pos,val,1968,POS-C013419,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,[M+H]+,538181,538183,354.1336,140,45.0,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,7
pos,val,1969,POS-C013421,CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,[M+H]+,277019,277021,368.11286,150,20.0,CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,7
pos,val,1970,POS-C013424,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1,[M+H]+,528924,528926,349.08689,37,20.0,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,7
pos,val,1971,POS-C013434,CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-],[M+H]+,434787,434789,292.02656,68,20.0,CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-],4
pos,val,1972,POS-C013447,CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,[M+H]+,163626,163628,286.09932,37,20.0,CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1,28
pos,val,1973,POS-C013451,CN1C[C@H](F)C[C@H]1C(=O)O,[M+H]+,500764,500766,148.07683,35,20.0,CN1C[C@H](F)C[C@H]1C(=O)O,7
pos,val,1974,POS-C013453,CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1,[M+H]+,108275,108277,276.17065,22,20.0,CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1,4
pos,val,1975,POS-C013454,CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1,[M+H]+,163643,163645,286.09932,48,45.0,CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1,15
pos,val,1976,POS-C013469,CN1[C@@H]2CC(O)C[C@H]1[C@@H]1O[C@@H]12,[M+H]+,436009,436011,156.1019,41,45.0,CN1[C@@H]2CC(O)C[C@H]1[C@@H]1O[C@@H]12,12
pos,val,1977,POS-C013475,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,[M+H]+,179696,179698,285.15975,81,20.0,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,12
pos,val,1978,POS-C013481,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,[M+H]+,534301,534303,442.09981,24,20.0,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,4
pos,val,1979,POS-C013483,CN1c2ccc(F)cc2N(CCNC(=O)N(c2ccccc2)c2ccccc2)S1(=O)=O,[M+H]+,332688,332690,441.13912,14,30.0,CN1c2ccc(F)cc2N(CCNC(=O)N(c2ccccc2)c2ccccc2)S1(=O)=O,7
pos,val,1980,POS-C013484,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,[M+H]+,164049,164051,433.0952,30,60.0,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,7
pos,val,1981,POS-C013490,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21,[M+H]+,243625,243627,304.14444,41,60.0,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21,7
pos,val,1982,POS-C013497,CN1c2ccccc2N(CCNC(=O)C2CCCN2C(=O)OC(C)(C)C)S1(=O)=O,[M+H]+,271478,271480,425.18532,51,20.0,CN1c2ccccc2N(CCNC(=O)C2CCCN2C(=O)OC(C)(C)C)S1(=O)=O,4
pos,val,1983,POS-C013503,CN=C(NC)NCCC[C@H](N)C(=O)O,[M+H]+,436597,436599,203.15025,19,20.0,CN=C(NC)NCCC[C@H](N)C(=O)O,7
pos,val,1984,POS-C013507,CN=C(SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc12,[M+H]+,282777,282779,337.13691,17,30.0,CN=C(SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc12,4
pos,val,1985,POS-C013519,CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1,[M+H]+,142932,142934,337.12165,14,15.0,CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1,4
pos,val,1986,POS-C013523,CNC(=O)C1(NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)CCCC1,[M+H]+,212961,212963,381.15329,23,60.0,CNC(=O)C1(NC(=O)c2cc(-n3nccc3C(F)(F)F)ccc2)CCCC1,7
pos,val,1987,POS-C013525,CNC(=O)C1(c2nc(-c3ccc(N4CCCC4=O)cc3)no2)CCC1,[M+H]+,219007,219009,341.16082,39,60.0,CNC(=O)C1(c2nc(-c3ccc(N4CCCC4=O)cc3)no2)CCC1,7
pos,val,1988,POS-C013526,CNC(=O)C1(c2nc(-c3ccc(NC(C)(C)C)cn3)no2)CCC1,[M+H]+,191196,191198,330.19245,5,30.0,CNC(=O)C1(c2nc(-c3ncc(NC(C)(C)C)cc3)no2)CCC1,7
pos,val,1989,POS-C013528,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,[M+H]+,465376,465378,312.22817,116,20.0,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,7
pos,val,1990,POS-C013529,CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1,[M+H]+,100046,100048,287.15025,120,20.0,CNC(=O)C1CCCC1NC(=O)c1nc2c(cc1)[nH]cc2,7
pos,val,1991,POS-C013531,CNC(=O)C1CCCCN1C(=O)CCc1nc2ccccc2o1,[M+H]+,183286,183288,316.16557,7,60.0,CNC(=O)C1CCCCN1C(=O)CCc1nc2ccccc2o1,7
pos,val,1992,POS-C013544,CNC(=O)C1CCCN(C(=O)c2cncnc2-c2ccccc2)C1,[M+H]+,218496,218498,325.1659,30,60.0,CNC(=O)C1CCCN(C(=O)c2cncnc2-c2ccccc2)C1,7
pos,val,1993,POS-C013546,CNC(=O)C1CCCN1C(=O)CNC(=O)c1ccsc1C(F)F,[M+H]+,68151,68153,346.10314,84,20.0,CNC(=O)C1CCCN1C(=O)CNC(=O)c1c(C(F)F)scc1,4
pos,val,1994,POS-C013554,CNC(=O)C1CCN(C(=O)c2cc(C)nc(-c3ccc(Cl)cc3)n2)CC1,[M+H]+,254977,254979,373.14258,44,20.0,CNC(=O)C1CCN(C(=O)c2nc(-c3ccc(Cl)cc3)nc(C)c2)CC1,4
pos,val,1995,POS-C013560,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1,[M+H]+,518612,518614,323.1157,81,20.0,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,4
pos,val,1996,POS-C013562,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,[M+H]+,511910,511912,321.18425,22,60.0,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,7
pos,val,1997,POS-C013569,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1,[M+H]+,511106,511108,265.15467,73,60.0,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,7
pos,val,1998,POS-C013575,CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1,[M+H]+,301074,301076,359.24415,57,20.0,CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1,4
pos,val,1999,POS-C013579,CNC(=O)CN1CCC(NC(=O)c2cnn3cccnc23)CC1,[M+H]+,107281,107283,317.17205,16,15.0,CNC(=O)CN1CCC(NC(=O)c2c3ncccn3nc2)CC1,7
pos,val,2000,POS-C013586,CNC(=O)CN1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1,[M+H]+,178678,178680,346.14291,97,60.0,CNC(=O)CN1CCN(c2nnc(-c3ccccc3Cl)cc2)CC1,7
pos,val,2001,POS-C013594,CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O,[M+H]+,369276,369278,485.20624,85,20.0,CNC(=O)COc1cc2c(ccc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)c2)n(C)c1=O,4
pos,val,2002,POS-C013599,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,[M+H]+,451671,451673,310.06784,150,20.0,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,4
pos,val,2003,POS-C013619,CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C,[M+H]+,285983,285985,432.09173,150,20.0,CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C,4
pos,val,2004,POS-C013620,CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,[M+H]+,254166,254168,353.16082,110,20.0,CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,7
pos,val,2005,POS-C013621,CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C,[M+H]+,381527,381529,452.26562,49,60.0,CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C,7
pos,val,2006,POS-C013629,CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1,[M+H]+,52370,52372,328.14379,20,60.0,CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1,7
pos,val,2007,POS-C013633,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,[M+H]+,451551,451553,307.08594,21,15.0,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,4
pos,val,2008,POS-C013637,CNC(=O)NC1(C(=O)O)CCCC1,[M+H]+,436094,436096,187.10772,27,15.0,CNC(=O)NC1(C(=O)O)CCCC1,4
pos,val,2009,POS-C013646,CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,[M+H]+,395161,395163,520.26668,6,20.0,CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,7
pos,val,2010,POS-C013652,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,[M+H]+,488894,488896,392.25438,26,15.0,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,4
pos,val,2011,POS-C013656,CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O,[M+H]+,374809,374811,560.11652,23,60.0,CNC(=O)[C@H](C)Cn1cnc2c(cc(-c3cc(NS(=O)(=O)c4c(Cl)cc(F)cc4)c(OC)nc3)cc2)c1=O,7
pos,val,2012,POS-C013677,CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1,[M+H]+,366986,366988,457.20457,85,20.0,CNC(=O)c1cc(F)c(-c2c(C[C@@H]3CCCN(C(=O)OC)C3)n3ccc(C)cc3n2)c(F)c1,3
pos,val,2013,POS-C013685,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,[M+H]+,303182,303184,465.09358,150,20.0,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,25
pos,val,2014,POS-C013691,CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC,[M+H]+,390971,390973,519.14968,26,60.0,CNC(=O)c1cc2c(Oc3c(F)cc(NC(=S)NC(=O)Cc4ccccc4)cc3)ccnc2cc1OC,4
pos,val,2015,POS-C013694,CNC(=O)c1cc2ccccc2[nH]1,[M+H]+,502707,502709,175.08659,7,15.0,CNC(=O)c1cc2ccccc2[nH]1,4
pos,val,2016,POS-C013699,CNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1,[M+H]+,119309,119311,280.10805,30,45.0,CNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1,4
pos,val,2017,POS-C013705,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1,[M+H]+,510104,510106,273.1346,19,15.0,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,4
pos,val,2018,POS-C013717,CNC(=O)c1ccc(NCc2nc(C)c(C)s2)cc1,[M+H]+,69561,69563,276.11651,150,20.0,CNC(=O)c1ccc(NCc2nc(C)c(C)s2)cc1,4
pos,val,2019,POS-C013721,CNC(=O)c1ccc(S(=O)(=O)N(C)c2cccc3cccnc23)cc1,[M+H]+,207545,207547,356.10634,15,60.0,CNC(=O)c1ccc(S(=O)(=O)N(C)c2c3ncccc3ccc2)cc1,7
pos,val,2020,POS-C013724,CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1,[M+H]+,206818,206820,308.13935,105,20.0,CNC(=O)c1cc2c(cc1)cc([C@@]1(O)CCn3cncc31)cc2,4
pos,val,2021,POS-C013727,CNC(=O)c1cccc(C(=O)N2CCCCC2c2ccn[nH]2)c1,[M+H]+,180879,180881,313.1659,25,30.0,CNC(=O)c1cc(C(=O)N2CCCCC2c2ccn[nH]2)ccc1,7
pos,val,2022,POS-C013728,CNC(=O)c1cccc(C(=O)O)c1,[M+H]+,446597,446599,180.06552,33,60.0,CNC(=O)c1cc(C(=O)O)ccc1,7
pos,val,2023,POS-C013732,CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1,[M+H]+,190115,190117,318.18122,11,30.0,CNC(=O)c1cc(NC(=O)C2(N3CCOCC3)CCC2)ccc1,5
pos,val,2024,POS-C013745,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,[M+H]+,490350,490352,438.18036,16,20.0,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,9
pos,val,2025,POS-C013747,CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl,[M+H]+,406646,406648,580.27974,8,30.0,CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl,4
pos,val,2026,POS-C013748,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,[M+H]+,329556,329558,387.12741,150,20.0,CNC(=O)c1ccccc1Sc1cc2c(cc1)c(/C=C/c1ccccn1)n[nH]2,12
pos,val,2027,POS-C013752,CNC(=O)c1ccsc1NC(=O)NC(C(N)=O)C(C)C,[M+H]+,31674,31676,299.11724,19,15.0,CNC(=O)c1c(NC(=O)NC(C(N)=O)C(C)C)scc1,4
pos,val,2028,POS-C013758,CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCC3(OC)CCOCC3)C2)n1,[M+H]+,272792,272794,378.24997,150,20.0,CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCC3(OC)CCOCC3)C2)n1,7
pos,val,2029,POS-C013761,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12,[M+H]+,542916,542918,420.22548,32,60.0,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,7
pos,val,2030,POS-C013774,CNC(C)CNC(=O)c1cc(-c2ccccn2)no1,[M+H]+,45879,45881,261.1346,89,20.0,CNC(C)CNC(=O)c1cc(-c2ccccn2)no1,7
pos,val,2031,POS-C013786,CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1,[M+H]+,111123,111125,307.17647,50,30.0,CNC1(CNC(=O)Nc2cc(NC(=O)OC)ccc2)CCC1,4
pos,val,2032,POS-C013792,CNC1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)C1,[M+H]+,272356,272358,395.21114,40,60.0,CNC1CCCN(C(=O)c2c(N3CCCC3)ccc(S(=O)(=O)N(C)C)c2)C1,7
pos,val,2033,POS-C013794,CNC1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1,[M+H]+,77930,77932,347.10938,59,20.0,CNC1CCN(S(=O)(=O)c2c(C)ccc(S(C)(=O)=O)c2)CC1,7
pos,val,2034,POS-C013803,CNCCC1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1,[M+H]+,232670,232672,353.16265,24,45.0,CNCCC1CCN(C(=O)Cc2cc3c(OCCO3)c(Cl)c2)CC1,4
pos,val,2035,POS-C013807,CNCCCC1c2ccccc2C=Cc2ccccc21,[M+H]+,479666,479668,264.17468,33,60.0,CNCCCC1c2ccccc2C=Cc2ccccc21,15
pos,val,2036,POS-C013813,CNCCN1CCC(OCc2ccccc2)CC1,[M+H]+,113451,113453,249.19614,47,60.0,CNCCN1CCC(OCc2ccccc2)CC1,7
pos,val,2037,POS-C013815,CNCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1,[M+H]+,393130,393132,492.24054,31,60.0,CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1,7
pos,val,2038,POS-C013822,CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4,[M+H]+,332946,332948,408.1554,8,30.0,CNCCn1c(=O)c2cc(OC)c(OC)cc2c2c1c1cc3c(cc1nc2)OCO3,4
pos,val,2039,POS-C013855,CNS(=O)(=O)N1CCN(C(=O)c2ccnc(C3CC3)n2)CC1,[M+H]+,50625,50627,326.12814,56,20.0,CNS(=O)(=O)N1CCN(C(=O)c2nc(C3CC3)ncc2)CC1,4
pos,val,2040,POS-C013885,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,[M+H]+,79189,79191,333.16563,20,60.0,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,14
pos,val,2041,POS-C013891,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,[M+H]+,321147,321149,372.18055,43,30.0,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,7
pos,val,2042,POS-C013898,CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1,[M+H]+,196438,196440,306.2176,12,60.0,CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1,7
pos,val,2043,POS-C013904,CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,[M+H]+,355382,355384,508.18738,24,20.0,CNc1ncc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1,7
pos,val,2044,POS-C013907,CNc1ccc(C(=O)NCc2cccc(N3CCOCC3)c2)cn1,[M+H]+,225358,225360,327.18155,18,20.0,CNc1ncc(C(=O)NCc2cc(N3CCOCC3)ccc2)cc1,3
pos,val,2045,POS-C013913,CNc1ccc(NC(=O)c2c(C)nn(C)c2C)cn1,[M+H]+,47377,47379,260.15059,150,20.0,CNc1ncc(NC(=O)c2c(C)n(C)nc2C)cc1,7
pos,val,2046,POS-C013915,CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1,[M+H]+,38934,38936,285.10945,74,20.0,CNc1nc(Nc2cc3c(cc2)[nH]nc3)c([N+](=O)[O-])cc1,7
pos,val,2047,POS-C013919,CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1,[M+H]+,398851,398853,499.24521,63,60.0,CNc1cc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1,4
pos,val,2048,POS-C013931,CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1,[M+H]+,384268,384270,473.18195,36,60.0,CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1,5
pos,val,2049,POS-C013952,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3,[M+H]+,529784,529786,386.11038,31,45.0,CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12,4
pos,val,2050,POS-C013954,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,[M+H]+,508731,508733,340.09283,146,20.0,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,7
pos,val,2051,POS-C013961,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1,[M+H]+,550298,550300,493.17494,27,20.0,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,9
pos,val,2052,POS-C013967,CNc1ncnc2cc(C(=O)O)ccc12,[M+H]+,9453,9455,204.07675,87,60.0,CNc1c2ccc(C(=O)O)cc2ncn1,5
pos,val,2053,POS-C013985,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,[M+H]+,417532,417534,640.38439,38,20.0,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,17
pos,val,2054,POS-C013986,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O,[M+H]+,397019,397021,526.30106,34,15.0,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O,7
pos,val,2055,POS-C013991,COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1,[M+H]+,410636,410638,497.27987,35,45.0,COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1,7
pos,val,2056,POS-C013993,COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12,[M+H]+,72350,72352,291.14517,17,30.0,COC(=O)C(C)(C)CCNC(=O)c1c2[nH]cnc2ncc1,7
pos,val,2057,POS-C013999,COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1,[M+H]+,193112,193114,369.14787,37,15.0,COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1,4
pos,val,2058,POS-C014000,COC(=O)C(C)NC(=O)C(CN)c1ccccc1,[M+H]+,48839,48841,251.13902,38,60.0,COC(=O)C(C)NC(=O)C(CN)c1ccccc1,7
pos,val,2059,POS-C014001,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,[M+H]+,324423,324425,449.18532,69,20.0,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,7
pos,val,2060,POS-C014004,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,[M+H]+,166362,166364,409.07318,31,20.0,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,4
pos,val,2061,POS-C014011,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,[M+H]+,546198,546200,354.20637,16,20.0,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,4
pos,val,2062,POS-C014025,COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,[M+H]+,269861,269863,415.14528,114,20.0,COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,7
pos,val,2063,POS-C014027,COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cccc(OC)c1,[M+H]+,193118,193120,369.14787,22,20.0,COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cc(OC)ccc1,7
pos,val,2064,POS-C014028,COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1,[M+H]+,148779,148781,355.13222,112,20.0,COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1,4
pos,val,2065,POS-C014035,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1,[M+H]+,363858,363860,435.15506,31,30.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc2c(cc1)c(C)cc(=O)o2,4
pos,val,2066,POS-C014037,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1,[M+H]+,242402,242404,401.04953,23,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1,4
pos,val,2067,POS-C014052,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,[M+H]+,483464,483466,371.16015,150,15.0,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,4
pos,val,2068,POS-C014062,COC(=O)C(NC(=O)C(O)C(C)C)C(C)C,[M+H]+,19292,19294,232.15433,20,60.0,COC(=O)C(NC(=O)C(O)C(C)C)C(C)C,7
pos,val,2069,POS-C014065,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,[M+H]+,59268,59270,331.09002,66,60.0,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,4
pos,val,2070,POS-C014069,COC(=O)C(O)c1c(C)nc2ccccc2c1-c1ccc2c(c1)CCCO2,[M+H]+,333206,333208,364.15433,17,60.0,COC(=O)C(O)c1c(-c2cc3c(cc2)OCCC3)c2ccccc2nc1C,9
pos,val,2071,POS-C014070,COC(=O)C(Sc1nc2c(cc1C#N)CCCC2)c1ccccc1,[M+H]+,246197,246199,339.11617,28,20.0,COC(=O)C(Sc1nc2c(cc1C#N)CCCC2)c1ccccc1,4
pos,val,2072,POS-C014076,COC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1,[M+H]+,53427,53429,258.16998,15,20.0,COC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1,4
pos,val,2073,POS-C014086,COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1cc(OC)ccc1OC,[M+H]+,171819,171821,363.10092,44,30.0,COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1c(OC)ccc(OC)c1,7
pos,val,2074,POS-C014088,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,[M+H]+,451168,451170,315.02977,16,20.0,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,4
pos,val,2075,POS-C014113,COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23,[M+H]+,321699,321701,355.20162,78,45.0,COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23,4
pos,val,2076,POS-C014116,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,[M+H]+,317777,317779,369.18088,49,60.0,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,7
pos,val,2077,POS-C014124,COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,[M+H]+,411069,411071,697.23383,13,20.0,COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,4
pos,val,2078,POS-C014130,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H]12,[M+H]+,388375,388377,537.19665,35,60.0,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H]12,7
pos,val,2079,POS-C014142,COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,[M+H]+,408765,408767,645.1814,14,15.0,COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,7
pos,val,2080,POS-C014146,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,[M+H]+,457380,457382,305.1132,18,20.0,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,9
pos,val,2081,POS-C014154,COC(=O)C1CC(OC)CN1C(=O)c1cccnc1SC,[M+H]+,71789,71791,311.106,105,20.0,COC(=O)C1CC(OC)CN1C(=O)c1c(SC)nccc1,4
pos,val,2082,POS-C014186,COC(=O)C1CCc2nnc(Cc3ccccc3C)n2CC1,[M+H]+,183067,183069,300.17065,150,20.0,COC(=O)C1CCc2nnc(Cc3ccccc3C)n2CC1,6
pos,val,2083,POS-C014189,COC(=O)C1CCn2c(Cc3ccccc3OC)nnc2C1,[M+H]+,138389,138391,302.14992,16,15.0,COC(=O)C1CCn2c(Cc3ccccc3OC)nnc2C1,7
pos,val,2084,POS-C014190,COC(=O)C1CCn2c(nnc2-c2cccnc2)C1,[M+H]+,42333,42335,259.11895,39,45.0,COC(=O)C1CCn2c(nnc2-c2cnccc2)C1,7
pos,val,2085,POS-C014191,COC(=O)C1CCn2c(nnc2C2(OC(C)C)CCOC2)C1,[M+H]+,112550,112552,310.17613,13,20.0,COC(=O)C1CCn2c(nnc2C2(OC(C)C)CCOC2)C1,7
pos,val,2086,POS-C014198,COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C12,[M+H]+,383293,383295,463.14639,102,20.0,COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C12,4
pos,val,2087,POS-C014200,COC(=O)C1c2cn[nH]c2CN1C(=O)CCC1CCCCCC1,[M+H]+,194491,194493,320.19687,15,15.0,COC(=O)C1c2c(CN1C(=O)CCC1CCCCCC1)[nH]nc2,7
pos,val,2088,POS-C014207,COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1,[M+H]+,33388,33390,259.16523,67,20.0,COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1,4
pos,val,2089,POS-C014212,COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1,[M+H]+,66532,66534,261.12337,36,20.0,COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1,7
pos,val,2090,POS-C014231,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,[M+H]+,356918,356920,426.20235,54,20.0,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,4
pos,val,2091,POS-C014236,COC(=O)CCNC(=O)C1CCN(c2ccccc2F)C1,[M+H]+,102435,102437,295.14525,132,20.0,COC(=O)CCNC(=O)C1CCN(c2ccccc2F)C1,7
pos,val,2092,POS-C014245,COC(=O)CCc1sc(Nc2c(C)n[nH]c2C)nc1-c1ccc(OC)cc1,[M+H]+,260321,260323,387.14854,150,20.0,COC(=O)CCc1c(-c2ccc(OC)cc2)nc(Nc2c(C)[nH]nc2C)s1,4
pos,val,2093,POS-C014247,COC(=O)CCn1nc2c(=O)n(-c3ccc(OC)cc3)ccn2c1=O,[M+H]+,128539,128541,345.11935,51,60.0,COC(=O)CCn1nc2c(=O)n(-c3ccc(OC)cc3)ccn2c1=O,4
pos,val,2094,POS-C014255,COC(=O)COCC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21,[M+H]+,104959,104961,294.1336,82,20.0,COC(=O)COCC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21,4
pos,val,2095,POS-C014256,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,[M+H]+,491495,491497,437.08988,4,20.0,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,4
pos,val,2096,POS-C014264,COC(=O)CSC1CCN(C(=O)c2ccc(-c3cccc(OC)c3)cc2)C1,[M+H]+,316660,316662,386.14205,19,60.0,COC(=O)CSC1CCN(C(=O)c2ccc(-c3cccc(OC)c3)cc2)C1,4
pos,val,2097,POS-C014265,COC(=O)CSC1CCN(C(=O)c2ccc(Br)o2)C1,[M+H]+,26172,26174,347.98997,28,30.0,COC(=O)CSC1CCN(C(=O)c2ccc(Br)o2)C1,4
pos,val,2098,POS-C014271,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,[M+H]+,523729,523731,315.11617,4,20.0,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,4
pos,val,2099,POS-C014298,COC(=O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,[M+H]+,74307,74309,322.15098,34,45.0,COC(=O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,7
pos,val,2100,POS-C014299,COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,[M+H]+,97527,97529,348.13025,11,15.0,COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,7
pos,val,2101,POS-C014302,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,[M+H]+,456216,456218,317.10444,15,30.0,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,4
pos,val,2102,POS-C014310,COC(=O)N1CCC(CNC(=O)Cc2ccc(SC(C)C)cc2)CC1,[M+H]+,271317,271319,365.18934,21,20.0,COC(=O)N1CCC(CNC(=O)Cc2ccc(SC(C)C)cc2)CC1,7
pos,val,2103,POS-C014311,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,[M+H]+,483908,483910,341.18597,117,20.0,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,7
pos,val,2104,POS-C014312,COC(=O)N1CCC(CNC(=O)NCc2cccs2)CC1,[M+H]+,76982,76984,312.13764,44,60.0,COC(=O)N1CCC(CNC(=O)NCc2cccs2)CC1,4
pos,val,2105,POS-C014315,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,[M+H]+,475358,475360,347.16015,79,20.0,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,7
pos,val,2106,POS-C014320,COC(=O)N1CCCC1C(=O)N1CC(OC(F)F)C1,[M+H]+,17179,17181,279.11509,79,20.0,COC(=O)N1CCCC1C(=O)N1CC(OC(F)F)C1,4
pos,val,2107,POS-C014321,COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21,[M+H]+,99836,99838,323.12376,136,20.0,COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21,7
pos,val,2108,POS-C014346,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C,[M+H]+,424424,424426,882.42972,8,45.0,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c(cc2)-c2cc4c(ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c4)n2[C@H](c2ccccc2)O3)[nH]1)C(C)C,3
pos,val,2109,POS-C014352,COC(=O)Nc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,[M+H]+,222318,222320,356.17172,135,60.0,COC(=O)Nc1ccc(NC(=O)C2CCCN(c3nccnc3)C2)cc1,7
pos,val,2110,POS-C014360,COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1,[M+H]+,56696,56698,302.05939,14,20.0,COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1,7
pos,val,2111,POS-C014368,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2,[M+H]+,417129,417131,733.17631,51,20.0,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2,7
pos,val,2112,POS-C014369,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,[M+H]+,417117,417119,733.17631,26,20.0,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,7
pos,val,2113,POS-C014375,COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1,[M+H]+,192019,192021,306.16998,23,20.0,COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1,4
pos,val,2114,POS-C014376,COC(=O)[C@@H](NCCc1cccs1)c1ccccc1Cl,[M+H]+,92383,92385,310.0663,27,60.0,COC(=O)[C@@H](NCCc1cccs1)c1ccccc1Cl,7
pos,val,2115,POS-C014378,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C,[M+H]+,497020,497022,517.20682,67,60.0,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,4
pos,val,2116,POS-C014389,COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C,[M+H]+,400889,400891,487.26903,100,60.0,COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C,7
pos,val,2117,POS-C014398,COC(=O)[C@H](CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O,[M+H]+,236219,236221,382.19726,122,20.0,COC(=O)[C@H](CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O,4
pos,val,2118,POS-C014400,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21,[M+H]+,224884,224886,363.1373,34,60.0,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21,4
pos,val,2119,POS-C014412,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1,[M+H]+,284656,284658,417.13912,93,60.0,COC(=O)[C@H](CCSC)NC(=O)c1c(-n2cccc2)n(-c2ccccc2F)nc1,7
pos,val,2120,POS-C014425,COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl,[M+H]+,397998,398000,569.1353,27,60.0,COC(=O)[C@H](Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl,7
pos,val,2121,POS-C014444,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,[M+H]+,467633,467635,300.12303,28,15.0,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,4
pos,val,2122,POS-C014445,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,[M+H]+,516629,516631,338.06122,110,20.0,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,4
pos,val,2123,POS-C014461,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,[M+H]+,321619,321621,355.20162,48,60.0,COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4,15
pos,val,2124,POS-C014467,COC(=O)[C@]12CCCN1C[C@H](OCc1ccccc1)C2,[M+H]+,147221,147223,276.15942,73,20.0,COC(=O)[C@]12CCCN1C[C@H](OCc1ccccc1)C2,7
pos,val,2125,POS-C014483,COC(=O)c1c(F)ccc(NC(=O)N2CCCC2)c1F,[M+H]+,41405,41407,285.10452,95,20.0,COC(=O)c1c(F)ccc(NC(=O)N2CCCC2)c1F,7
pos,val,2126,POS-C014488,COC(=O)c1c(NC(=O)CN(C)C)c2ccccc2n1C,[M+H]+,103147,103149,290.14992,19,20.0,COC(=O)c1c(NC(=O)CN(C)C)c2ccccc2n1C,7
pos,val,2127,POS-C014493,COC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CC(C)(C)NC2(C)C,[M+H]+,341014,341016,431.16352,5,15.0,COC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CC(C)(C)NC2(C)C,7
pos,val,2128,POS-C014498,COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2,[M+H]+,203422,203424,395.08716,18,30.0,COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2,4
pos,val,2129,POS-C014500,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,[M+H]+,163027,163029,346.07437,59,20.0,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,4
pos,val,2130,POS-C014503,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2,[M+H]+,132716,132718,336.07226,16,20.0,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2,4
pos,val,2131,POS-C014506,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,[M+H]+,520597,520599,339.11955,33,20.0,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,4
pos,val,2132,POS-C014522,COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2,[M+H]+,208540,208542,344.11286,10,15.0,COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2,4
pos,val,2133,POS-C014525,COC(=O)c1cc(Br)oc1CN1CCN(C(C)=O)CC1,[M+H]+,46366,46368,345.04444,45,60.0,COC(=O)c1c(CN2CCN(C(C)=O)CC2)oc(Br)c1,7
pos,val,2134,POS-C014528,COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1I,[M+H]+,126879,126881,429.99684,32,20.0,COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1I,7
pos,val,2135,POS-C014531,COC(=O)c1cc(C)nc(N2CCC(c3ccccc3)C2)n1,[M+H]+,175318,175320,298.155,91,45.0,COC(=O)c1nc(N2CCC(c3ccccc3)C2)nc(C)c1,7
pos,val,2136,POS-C014539,COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,[M+H]+,158606,158608,417.01385,31,15.0,COC(=O)c1c(Oc2c(Cl)c(C)c(Cl)c(OC)c2C(=O)O)c(O)cc(O)c1,1
pos,val,2137,POS-C014540,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,[M+H]+,212179,212181,347.11253,109,20.0,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2OC)c(OC)cc(O)c1,4
pos,val,2138,POS-C014547,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2,[M+H]+,537785,537787,419.09727,20,20.0,COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC,4
pos,val,2139,POS-C014570,COC(=O)c1ccc(C(=O)N(Cc2cnc3ccccn23)C2CC2)cc1,[M+H]+,280358,280360,350.14992,25,20.0,COC(=O)c1ccc(C(=O)N(Cc2cnc3ccccn23)C2CC2)cc1,6
pos,val,2140,POS-C014575,COC(=O)c1ccc(C(=O)N2CCC(c3nnc(C)s3)CC2)cc1,[M+H]+,176203,176205,346.12199,16,30.0,COC(=O)c1ccc(C(=O)N2CCC(c3nnc(C)s3)CC2)cc1,7
pos,val,2141,POS-C014582,COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1,[M+H]+,207694,207696,340.12918,31,60.0,COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1,4
pos,val,2142,POS-C014590,COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1,[M+H]+,117585,117587,313.06414,13,30.0,COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1,7
pos,val,2143,POS-C014597,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)OCCO3)c1,[M+H]+,244567,244569,372.10778,4,15.0,COC(=O)c1cc(NC(=O)c2cc3c(cc2)OCCO3)c(C(=O)OC)cc1,2
pos,val,2144,POS-C014603,COC(=O)c1ccc(COc2ccc(-c3nnn(CC(=O)NC(C)(C)C)n3)cc2)cc1,[M+H]+,340148,340150,424.19793,34,60.0,COC(=O)c1ccc(COc2ccc(-c3nn(CC(=O)NC(C)(C)C)nn3)cc2)cc1,7
pos,val,2145,POS-C014604,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,[M+H]+,491640,491642,426.11028,25,60.0,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,4
pos,val,2146,POS-C014611,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)o1,[M+H]+,308822,308824,429.09373,49,20.0,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)o1,4
pos,val,2147,POS-C014616,COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1,[M+H]+,363132,363134,432.1554,11,20.0,COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1,7
pos,val,2148,POS-C014622,COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,[M+H]+,135242,135244,335.106,22,20.0,COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,7
pos,val,2149,POS-C014625,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1,[M+H]+,375335,375337,482.14772,140,20.0,COC(=O)c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3)o2)c(N2CCN(C(C)=O)CC2)cc1,4
pos,val,2150,POS-C014626,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(OC)c2)c1,[M+H]+,320103,320105,384.19178,36,20.0,COC(=O)c1cc(NC(=O)c2cc(OC)ccc2)c(N2CCN(C)CC2)cc1,7
pos,val,2151,POS-C014633,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,[M+H]+,231340,231342,333.18088,25,20.0,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,9
pos,val,2152,POS-C014639,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,[M+H]+,483497,483499,371.16015,35,20.0,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,4
pos,val,2153,POS-C014649,COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,[M+H]+,195292,195294,324.18055,52,20.0,COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,15
pos,val,2154,POS-C014652,COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1,[M+H]+,362381,362383,417.1445,73,20.0,COC(=O)c1ccc(Oc2c(-c3c(O)cc(OCc4ccccc4)cc3)[nH]nc2)cc1,7
pos,val,2155,POS-C014656,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,[M+H]+,507472,507474,323.08085,100,20.0,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,9
pos,val,2156,POS-C014666,COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3,[M+H]+,308622,308624,349.15467,37,30.0,COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3,4
pos,val,2157,POS-C014670,COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCSCC3)nc2c1,[M+H]+,280381,280383,382.12199,24,45.0,COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCSCC3)nc2c1,7
pos,val,2158,POS-C014671,COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc2c1,[M+H]+,367465,367467,435.20268,23,60.0,COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc2c1,7
pos,val,2159,POS-C014672,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,[M+H]+,490166,490168,410.17105,26,20.0,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,4
pos,val,2160,POS-C014676,COC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)O)C(=O)N2,[M+H]+,99691,99693,307.12885,110,20.0,COC(=O)c1cc2c(cc1)NC(=O)C(NC(=O)C(C)O)CC2,4
pos,val,2161,POS-C014682,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,[M+H]+,198445,198447,353.05905,11,20.0,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,4
pos,val,2162,POS-C014683,COC(=O)c1ccc2ncc(I)n2c1,[M+H]+,444723,444725,302.9625,14,15.0,COC(=O)c1ccc2ncc(I)n2c1,15
pos,val,2163,POS-C014685,COC(=O)c1cccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)c1C,[M+H]+,303276,303278,443.09169,5,20.0,COC(=O)c1cccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)c1C,7
pos,val,2164,POS-C014690,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,[M+H]+,456124,456126,305.06875,8,30.0,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,7
pos,val,2165,POS-C014693,COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1,[M+H]+,42425,42427,339.05801,9,30.0,COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1,15
pos,val,2166,POS-C014694,COC(=O)c1cccc(N(C)CC2CCCC2O)n1,[M+H]+,511087,511089,265.15467,37,20.0,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,7
pos,val,2167,POS-C014703,COC(=O)c1cccc2sc(C(=O)N3CC(=O)NC(C)C3)cc12,[M+H]+,127655,127657,333.09035,11,15.0,COC(=O)c1c2cc(C(=O)N3CC(=O)NC(C)C3)sc2ccc1,4
pos,val,2168,POS-C014704,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12,[M+H]+,303685,303687,345.12337,13,75.0,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2,5
pos,val,2169,POS-C014705,COC(=O)c1ccccc1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,[M+H]+,260494,260496,371.17138,26,60.0,COC(=O)c1ccccc1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,7
pos,val,2170,POS-C014706,COC(=O)c1ccccc1C(=O)N1CCC(Oc2cccnc2)CC1,[M+H]+,253135,253137,341.14958,28,60.0,COC(=O)c1ccccc1C(=O)N1CCC(Oc2cccnc2)CC1,7
pos,val,2171,POS-C014709,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,[M+H]+,493899,493901,420.19178,25,30.0,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,7
pos,val,2172,POS-C014717,COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1,[M+H]+,365582,365584,453.14787,150,20.0,COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1,4
pos,val,2173,POS-C014719,COC(=O)c1ccccc1NC(=O)C1COc2ccccc2C1,[M+H]+,208320,208322,312.12303,12,20.0,COC(=O)c1ccccc1NC(=O)C1COc2ccccc2C1,4
pos,val,2174,POS-C014747,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O,[M+H]+,512304,512306,321.06366,24,30.0,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,7
pos,val,2175,POS-C014748,COC(=O)c1ccnc(C(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)c1,[M+H]+,296664,296666,359.19653,150,60.0,COC(=O)c1cc(C(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)ncc1,7
pos,val,2176,POS-C014761,COC(=O)c1cnc2n[nH]c(I)c2c1,[M+H]+,437354,437356,303.95775,58,20.0,COC(=O)c1cc2c(I)[nH]nc2nc1,9
pos,val,2177,POS-C014762,COC(=O)c1cnc2nc(C)ccc2c1NCc1ccccc1,[M+H]+,207067,207069,308.13935,21,60.0,COC(=O)c1cnc2nc(C)ccc2c1NCc1ccccc1,7
pos,val,2178,POS-C014773,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,[M+H]+,76023,76025,405.0897,10,15.0,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,4
pos,val,2179,POS-C014781,COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1Cc1ccccc1,[M+H]+,88672,88674,359.09208,27,20.0,COC(=O)c1c(Cc2ccccc2)sc(NC(=O)Cn2cnnn2)n1,4
pos,val,2180,POS-C014818,COC(C(=O)N/N=C/c1ccc(C)c(C)c1C)c1ccccc1,[M+H]+,259022,259024,311.1754,38,20.0,COC(C(=O)N/N=C/c1ccc(C)c(C)c1C)c1ccccc1,4
pos,val,2181,POS-C014821,COC(C(=O)Nc1[nH]nc2c1c(-c1ccccc1)nn2C)c1cnn(C)c1,[M+H]+,215242,215244,366.1673,150,20.0,COC(C(=O)Nc1c2c(-c3ccccc3)nn(C)c2n[nH]1)c1cn(C)nc1,4
pos,val,2182,POS-C014834,COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1,[M+H]+,30647,30649,296.11757,23,15.0,COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1,4
pos,val,2183,POS-C014836,COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1,[M+H]+,136840,136842,339.11061,25,60.0,COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1,4
pos,val,2184,POS-C014839,COC(C)(CNC(=O)Nc1ccc(C)c(C)c1)c1cccc(Cl)c1,[M+H]+,261258,261260,347.15208,31,20.0,COC(C)(CNC(=O)Nc1ccc(C)c(C)c1)c1cccc(Cl)c1,4
pos,val,2185,POS-C014840,COC(C)(CNc1nc2cnccc2s1)c1ccccc1F,[M+H]+,126690,126692,318.10709,16,45.0,COC(C)(CNc1nc2cnccc2s1)c1ccccc1F,6
pos,val,2186,POS-C014844,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,[M+H]+,467537,467539,313.14592,27,60.0,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,7
pos,val,2187,POS-C014854,COC(C)c1nc(C)c(C(=O)O)s1,[M+H]+,501588,501590,202.05324,30,15.0,COC(C)c1nc(C)c(C(=O)O)s1,7
pos,val,2188,POS-C014856,COC(C)c1ncc(C(=O)O)s1,[M+H]+,434657,434659,188.03759,20,20.0,COC(C)c1ncc(C(=O)O)s1,7
pos,val,2189,POS-C014861,COC(CCSC)CNC(=O)c1ccc(Br)o1,[M+H]+,17085,17087,322.0107,18,60.0,COC(CCSC)CNC(=O)c1ccc(Br)o1,4
pos,val,2190,POS-C014876,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,[M+H]+,62994,62996,311.06155,42,20.0,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,4
pos,val,2191,POS-C014877,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,[M+H]+,63002,63004,311.06155,27,20.0,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,4
pos,val,2192,POS-C014885,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,[M+H]+,512705,512707,304.08473,82,60.0,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,4
pos,val,2193,POS-C014892,COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1,[M+H]+,153860,153862,352.19793,64,30.0,COC1(C(=O)NC2CCN(C(=O)c3n[nH]nc3)C(C)C2)CCCOC1,4
pos,val,2194,POS-C014901,COC1(C)CCCN(C(=O)Nc2ccnnc2C)C1,[M+H]+,51477,51479,265.1659,9,30.0,COC1(C)CCCN(C(=O)Nc2c(C)nncc2)C1,7
pos,val,2195,POS-C014903,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,[M+H]+,454305,454307,322.10653,53,20.0,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,4
pos,val,2196,POS-C014912,COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1,[M+H]+,32946,32948,347.12469,30,20.0,COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1,4
pos,val,2197,POS-C014923,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,[M+H]+,49780,49782,395.02708,46,20.0,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,4
pos,val,2198,POS-C014927,COC1(CNC(=O)c2cnc3cccnn23)CCC1,[M+H]+,45871,45873,261.1346,67,20.0,COC1(CNC(=O)c2cnc3cccnn23)CCC1,7
pos,val,2199,POS-C014930,COC1(CO)CCN(C(=O)Nc2cccc(F)c2Cl)CC1,[M+H]+,70784,70786,317.10627,73,20.0,COC1(CO)CCN(C(=O)Nc2c(Cl)c(F)ccc2)CC1,4
pos,val,2200,POS-C014933,COC1(c2ccc(C(=O)O)cn2)CCOCC1,[M+H]+,450274,450276,238.10738,41,15.0,COC1(c2ncc(C(=O)O)cc2)CCOCC1,7
pos,val,2201,POS-C014935,COC1(c2nccn2C)CN(S(=O)(=O)c2cccc(Cl)c2)C1,[M+H]+,65278,65280,342.06737,60,20.0,COC1(c2nccn2C)CN(S(=O)(=O)c2cc(Cl)ccc2)C1,7
pos,val,2202,POS-C014938,COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)CCC=C(C)C)C1=O,[M+H]+,341683,341685,371.1853,34,30.0,COC1=C(C)C(=O)c2c3OC(C)C(C)(CCC=C(C)C)c3c(O)cc2C1=O,7
pos,val,2203,POS-C014967,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,[M+H]+,490009,490011,399.14383,17,60.0,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,4
pos,val,2204,POS-C014968,COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5,[M+H]+,223147,223149,332.14925,57,20.0,COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5,7
pos,val,2205,POS-C014986,COC1CCC2OCCN(C(=O)CCc3nc(-c4cccs4)no3)C2C1,[M+H]+,228650,228652,378.1482,35,30.0,COC1CCC2OCCN(C(=O)CCc3nc(-c4cccs4)no3)C2C1,4
pos,val,2206,POS-C014987,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,[M+H]+,77047,77049,296.16048,51,20.0,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,4
pos,val,2207,POS-C014998,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1,[M+H]+,530414,530416,312.17065,150,20.0,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,7
pos,val,2208,POS-C014999,COC1CCCN(C(=O)Nc2nccs2)CC1,[M+H]+,17945,17947,256.11142,51,60.0,COC1CCCN(C(=O)Nc2nccs2)CC1,4
pos,val,2209,POS-C015007,COC1CCN(C(=O)c2ccc(C(=O)O)cc2Cl)CC1,[M+H]+,65608,65610,298.08406,34,30.0,COC1CCN(C(=O)c2c(Cl)cc(C(=O)O)cc2)CC1,4
pos,val,2210,POS-C015010,COC1CCN(C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1,[M+H]+,300857,300859,331.238,22,20.0,COC1CCN(C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1,7
pos,val,2211,POS-C015026,COCC(=O)N1CCC(Oc2ccccc2Cl)CC1,[M+H]+,70991,70993,284.1048,36,30.0,COCC(=O)N1CCC(Oc2ccccc2Cl)CC1,7
pos,val,2212,POS-C015027,COCC(=O)N1CCCCC1c1nc(-c2cccnc2)no1,[M+H]+,100713,100715,303.14517,18,20.0,COCC(=O)N1CCCCC1c1nc(-c2cccnc2)no1,7
pos,val,2213,POS-C015039,COCC(=O)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1,[M+H]+,191390,191392,346.18737,25,30.0,COCC(=O)N1CCN(C(=O)c2cnc3c(c2)cnn3C(C)C)CC1,4
pos,val,2214,POS-C015042,COCC(=O)N1CCN(c2cc(-n3cccc3)nc(C)n2)CC1,[M+H]+,146602,146604,316.1768,150,20.0,COCC(=O)N1CCN(c2cc(-n3cccc3)nc(C)n2)CC1,7
pos,val,2215,POS-C015043,COCC(=O)N1CCc2c(NS(=O)(=O)c3cc(F)ccc3Cl)cccc21,[M+H]+,163270,163272,399.05761,25,30.0,COCC(=O)N1CCc2c(NS(=O)(=O)c3c(Cl)ccc(F)c3)cccc21,4
pos,val,2216,POS-C015048,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,[M+H]+,52109,52111,284.16048,41,20.0,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,4
pos,val,2217,POS-C015050,COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12,[M+H]+,71667,71669,263.13902,31,20.0,COCC(=O)NCCc1c(C)[nH]c2c1cc(O)cc2,4
pos,val,2218,POS-C015051,COCC(=O)NCc1cn(-c2cccc(OC)c2)nn1,[M+H]+,46039,46041,277.12952,32,20.0,COCC(=O)NCc1cn(-c2cc(OC)ccc2)nn1,7
pos,val,2219,POS-C015055,COCC(=O)Nc1ccc(-c2cn3nc(OC)ccc3n2)cc1,[M+H]+,128299,128301,313.12952,69,20.0,COCC(=O)Nc1ccc(-c2cn3nc(OC)ccc3n2)cc1,4
pos,val,2220,POS-C015060,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,[M+H]+,403952,403954,496.297,22,60.0,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C,15
pos,val,2221,POS-C015063,COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,[M+H]+,47777,47779,252.12303,67,20.0,COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,4
pos,val,2222,POS-C015064,COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1,[M+H]+,17529,17531,257.1132,42,15.0,COCC(C)(CC(=O)O)NC(=O)c1noc(C)c1,4
pos,val,2223,POS-C015067,COCC(C)(CC(=O)O)NC(=O)c1cccc2c1ccn2C,[M+H]+,142822,142824,305.14958,95,20.0,COCC(C)(CC(=O)O)NC(=O)c1c2ccn(C)c2ccc1,4
pos,val,2224,POS-C015070,COCC(C)CS(=O)(=O)N1CCC[C@H]1CCc1ccccn1,[M+H]+,154109,154111,327.17369,102,20.0,COCC(C)CS(=O)(=O)N1CCC[C@H]1CCc1ccccn1,4
pos,val,2225,POS-C015074,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,[M+H]+,513605,513607,309.10005,14,20.0,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,4
pos,val,2226,POS-C015077,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1ccnc(C)c1,[M+H]+,174098,174100,399.0776,15,60.0,COCC(C)Oc1c(S(=O)(=O)NC(=O)c2cc(C)ncc2)cc(Cl)cc1,7
pos,val,2227,POS-C015091,COCC(OC)C(=O)N1CCC(CSc2nc(C)cs2)CC1,[M+H]+,113597,113599,345.13011,35,60.0,COCC(OC)C(=O)N1CCC(CSc2nc(C)cs2)CC1,7
pos,val,2228,POS-C015123,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,[M+H]+,483778,483780,341.18597,150,20.0,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,5
pos,val,2229,POS-C015125,COCC1(O)CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1,[M+H]+,183895,183897,332.16048,15,60.0,COCC1(O)CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1,7
pos,val,2230,POS-C015126,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1,[M+H]+,464896,464898,308.19687,10,30.0,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,7
pos,val,2231,POS-C015129,COCC1(O)CCN(C(=O)c2sc(C)nc2CC(C)C)CC1,[M+H]+,154104,154106,327.17369,75,60.0,COCC1(O)CCN(C(=O)c2c(CC(C)C)nc(C)s2)CC1,6
pos,val,2232,POS-C015147,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,[M+H]+,448137,448139,283.1037,17,15.0,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,4
pos,val,2233,POS-C015160,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,[M+H]+,107835,107837,319.16279,150,20.0,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,20
pos,val,2234,POS-C015169,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,[M+H]+,321709,321711,355.20162,24,20.0,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,4
pos,val,2235,POS-C015186,COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12,[M+H]+,296865,296867,387.18492,7,20.0,COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12,2
pos,val,2236,POS-C015192,COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C,[M+H]+,220850,220852,344.14272,146,60.0,COCCCOc1c(C)c(CSc2nc3ccccc3[nH]2)ncc1,7
pos,val,2237,POS-C015196,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,[M+H]+,541228,541230,441.04444,18,45.0,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,4
pos,val,2238,POS-C015200,COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O,[M+H]+,342074,342076,382.21252,79,60.0,COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O,7
pos,val,2239,POS-C015205,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,[M+H]+,490359,490361,429.14787,3,20.0,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,5
pos,val,2240,POS-C015210,COCCN(CC(=O)N(C)C)C(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C,[M+H]+,258243,258245,414.16352,5,15.0,COCCN(CC(=O)N(C)C)C(=O)c1c(C)oc(-c2cc(C(F)(F)F)ccc2)n1,7
pos,val,2241,POS-C015211,COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1,[M+H]+,272220,272222,336.21693,111,20.0,COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1,7
pos,val,2242,POS-C015224,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,[M+H]+,230847,230849,317.18597,18,20.0,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,7
pos,val,2243,POS-C015234,COCCN1CC(C(=O)NCc2cc(OC)ccc2OC)CC1=O,[M+H]+,193032,193034,337.1758,82,20.0,COCCN1CC(C(=O)NCc2c(OC)ccc(OC)c2)CC1=O,7
pos,val,2244,POS-C015239,COCCN1CCC(COc2cccc(C(F)(F)F)n2)CC1,[M+H]+,107860,107862,319.16279,13,20.0,COCCN1CCC(COc2cccc(C(F)(F)F)n2)CC1,7
pos,val,2245,POS-C015243,COCCN1CCC(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O,[M+H]+,298054,298056,390.20235,13,20.0,COCCN1CCC(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O,4
pos,val,2246,POS-C015251,COCCN1CCC(NC(=O)c2ccc(OC)cc2OC)CC1,[M+H]+,195678,195680,323.19653,7,20.0,COCCN1CCC(NC(=O)c2ccc(OC)cc2OC)CC1,7
pos,val,2247,POS-C015256,COCCN1CCC(Nc2nc3cccc(F)c3s2)CC1,[M+H]+,105608,105610,310.13839,5,20.0,COCCN1CCC(Nc2nc3c(s2)c(F)ccc3)CC1,7
pos,val,2248,POS-C015265,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,[M+H]+,52356,52358,328.14379,64,60.0,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,7
pos,val,2249,POS-C015271,COCCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1,[M+H]+,103356,103358,306.14483,25,20.0,COCCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1,4
pos,val,2250,POS-C015275,COCCNC(=O)CSc1nnc2n1CCN2c1ccc(F)cc1,[M+H]+,98929,98931,352.1238,11,20.0,COCCNC(=O)CSc1nnc2n1CCN2c1ccc(F)cc1,7
pos,val,2251,POS-C015277,COCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,[M+H]+,133138,133140,352.05428,15,20.0,COCCNC(=O)Cc1c2ccc(Br)cc2ccc1OC,4
pos,val,2252,POS-C015283,COCCNC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1,[M+H]+,30220,30222,323.13255,67,60.0,COCCNC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1,7
pos,val,2253,POS-C015284,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,[M+H]+,526707,526709,307.20162,15,20.0,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,7
pos,val,2254,POS-C015286,COCCNC(=O)NCC1CCN(C(=O)c2ccoc2)CC1,[M+H]+,112573,112575,310.17613,17,60.0,COCCNC(=O)NCC1CCN(C(=O)c2ccoc2)CC1,4
pos,val,2255,POS-C015287,COCCNC(=O)NCCc1ccc(-c2cccs2)s1,[M+H]+,71534,71536,311.08825,35,60.0,COCCNC(=O)NCCc1ccc(-c2cccs2)s1,4
pos,val,2256,POS-C015294,COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1,[M+H]+,217506,217508,313.15467,150,20.0,COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1,7
pos,val,2257,POS-C015295,COCCNC(=O)c1cccc(OCCOc2ccccc2)c1,[M+H]+,222957,222959,316.15433,13,20.0,COCCNC(=O)c1cccc(OCCOc2ccccc2)c1,7
pos,val,2258,POS-C015301,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1,[M+H]+,412295,412297,630.19811,63,20.0,COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1,12
pos,val,2259,POS-C015304,COCCNS(=O)(=O)c1cccc2cnccc12,[M+H]+,26717,26719,267.07979,127,20.0,COCCNS(=O)(=O)c1c2ccncc2ccc1,9
pos,val,2260,POS-C015308,COCCNc1nc(Nc2ccc(OC)cc2)c2nccnc2n1,[M+H]+,136132,136134,327.1564,150,20.0,COCCNc1nc2nccnc2c(Nc2ccc(OC)cc2)n1,7
pos,val,2261,POS-C015323,COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O,[M+H]+,181915,181917,337.12818,18,20.0,COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O,4
pos,val,2262,POS-C015328,COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1,[M+H]+,213799,213801,326.14992,14,30.0,COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1,7
pos,val,2263,POS-C015329,COCCOc1cc(C(=O)NCc2nnnn2-c2ccc(C)cc2)ccn1,[M+H]+,219768,219770,369.16697,12,20.0,COCCOc1nccc(C(=O)NCc2nnnn2-c2ccc(C)cc2)c1,7
pos,val,2264,POS-C015332,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,[M+H]+,188642,188644,331.17647,11,45.0,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,4
pos,val,2265,POS-C015334,COCCOc1cc(F)c2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1,[M+H]+,339237,339239,429.19326,34,20.0,COCCOc1cc2ncnc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)c2c(F)c1,7
pos,val,2266,POS-C015335,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,[M+H]+,488622,488624,433.1904,15,30.0,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,7
pos,val,2267,POS-C015343,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)Cn1cncn1,[M+H]+,43006,43008,375.05244,44,60.0,COCCOc1c(S(=O)(=O)NC(=O)Cn2cncn2)cc(Cl)cc1,7
pos,val,2268,POS-C015349,COCCOc1ccccc1C(=O)Nc1cccc2ccccc12,[M+H]+,280966,280968,322.14377,23,20.0,COCCOc1ccccc1C(=O)Nc1cccc2ccccc12,7
pos,val,2269,POS-C015356,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,[M+H]+,447056,447058,330.07299,8,20.0,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,4
pos,val,2270,POS-C015357,COCCS(=O)(=O)NCc1nc2c(F)c(F)ccc2[nH]1,[M+H]+,14232,14234,306.07184,13,20.0,COCCS(=O)(=O)NCc1nc2c(ccc(F)c2F)[nH]1,7
pos,val,2271,POS-C015363,COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1,[M+H]+,451622,451624,311.09054,129,20.0,COCCc1nc(CNc2c(C(N)=O)cc(Cl)cc2)no1,4
pos,val,2272,POS-C015370,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,[M+H]+,521299,521301,348.21425,3,60.0,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,6
pos,val,2273,POS-C015389,COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,[M+H]+,298310,298312,434.20341,17,20.0,COCCn1c(N[C@@H](CO)c2cc(OC)c(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,4
pos,val,2274,POS-C015406,COCCn1cc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,[M+H]+,353310,353312,394.19253,30,60.0,COCCn1cc(CC(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,4
pos,val,2275,POS-C015413,COCCn1cc(NC(=O)NCc2ccccn2)c2ccccc21,[M+H]+,218749,218751,325.1659,107,20.0,COCCn1cc(NC(=O)NCc2ccccn2)c2ccccc21,7
pos,val,2276,POS-C015414,COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1,[M+H]+,72702,72704,351.12338,67,20.0,COCCn1cc(NS(=O)(=O)c2cc3c(nc2)n(C)nc3C)cn1,4
pos,val,2277,POS-C015422,COCCn1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)n1,[M+H]+,229484,229486,358.18737,41,60.0,COCCn1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)n1,7
pos,val,2278,POS-C015437,COCCn1nc(C)c(NC(=O)N2CCc3sccc3C2)c1C,[M+H]+,149193,149195,335.15362,22,60.0,COCCn1nc(C)c(NC(=O)N2CCc3c(ccs3)C2)c1C,7
pos,val,2279,POS-C015440,COCCn1nc2c(c1C(=O)NCCc1nc(C)oc1C)C[C@H](C)O[C@@H]2C,[M+H]+,271445,271447,377.21833,150,20.0,COCCn1nc2c(c1C(=O)NCCc1c(C)oc(C)n1)C[C@H](C)O[C@@H]2C,7
pos,val,2280,POS-C015442,COCCn1nnc2c1CCN(C(=O)c1cnc3ccccc3c1C)C2,[M+H]+,257212,257214,352.1768,150,20.0,COCCn1nnc2c1CCN(C(=O)c1c(C)c3ccccc3nc1)C2,7
pos,val,2281,POS-C015450,COC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1,[M+H]+,259333,259335,343.16523,23,60.0,COC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1,4
pos,val,2282,POS-C015451,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,[M+H]+,400699,400701,534.30504,146,20.0,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,7
pos,val,2283,POS-C015460,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,[M+H]+,365241,365243,495.2063,150,20.0,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1,3
pos,val,2284,POS-C015468,COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1,[M+H]+,63217,63219,323.09054,39,20.0,COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1,4
pos,val,2285,POS-C015472,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,[M+H]+,17724,17726,265.14075,26,20.0,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,12
pos,val,2286,POS-C015475,COCc1cc(C)nc2sc(C(=O)Nc3cc(Br)cc4cccnc34)c(N)c12,[M+H]+,276028,276030,457.03283,9,20.0,COCc1c2c(N)c(C(=O)Nc3c4ncccc4cc(Br)c3)sc2nc(C)c1,4
pos,val,2287,POS-C015484,COCc1ccc(C(=O)NC2CCCN(c3ccccc3F)C2)cc1,[M+H]+,288985,288987,343.18163,38,60.0,COCc1ccc(C(=O)NC2CCCN(c3ccccc3F)C2)cc1,7
pos,val,2288,POS-C015491,COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1,[M+H]+,187666,187668,315.18155,71,60.0,COCc1cc(NC(=O)N2CCCCC2c2ccn[nH]2)ccc1,4
pos,val,2289,POS-C015493,COCc1cccc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)c1,[M+H]+,195350,195352,372.14754,20,20.0,COCc1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)ccc1,4
pos,val,2290,POS-C015495,COCc1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12,[M+H]+,210443,210445,343.11109,9,15.0,COCc1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12,7
pos,val,2291,POS-C015501,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,[M+H]+,471001,471003,317.1972,20,20.0,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,7
pos,val,2292,POS-C015510,COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1,[M+H]+,95555,95557,338.14231,28,15.0,COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1,4
pos,val,2293,POS-C015511,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,[M+H]+,103281,103283,306.14483,150,60.0,COCc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1,7
pos,val,2294,POS-C015512,COCc1cnc(OC)c(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c1,[M+H]+,270661,270663,390.21358,121,20.0,COCc1cc(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c(OC)nc1,4
pos,val,2295,POS-C015520,COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1,[M+H]+,49548,49550,275.16148,150,45.0,COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1,6
pos,val,2296,POS-C015532,COCc1nc2ccccc2n1CC(=O)NCC1CCCO1,[M+H]+,145591,145593,304.16557,105,20.0,COCc1nc2ccccc2n1CC(=O)NCC1CCCO1,7
pos,val,2297,POS-C015535,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2,[M+H]+,452658,452660,306.1673,150,20.0,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,4
pos,val,2298,POS-C015541,COCc1ncc(C(=O)O)s1,[M+H]+,430289,430291,174.02194,47,60.0,COCc1ncc(C(=O)O)s1,7
pos,val,2299,POS-C015550,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,[M+H]+,451740,451742,310.06784,46,20.0,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,7
pos,val,2300,POS-C015556,COCc1noc(C2CCCCN2C(=O)Cc2ccccc2Cl)n1,[M+H]+,178642,178644,350.1266,12,60.0,COCc1noc(C2CCCCN2C(=O)Cc2ccccc2Cl)n1,4
pos,val,2301,POS-C015564,COCc1nsc(N2CCN(c3nc4ccccc4s3)CC2)n1,[M+H]+,97631,97633,348.09473,22,20.0,COCc1nsc(N2CCN(c3nc4ccccc4s3)CC2)n1,7
pos,val,2302,POS-C015566,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,[M+H]+,459320,459322,322.12199,36,30.0,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,7
pos,val,2303,POS-C015577,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,[M+H]+,462293,462295,456.06422,66,60.0,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,4
pos,val,2304,POS-C015580,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,[M+H]+,448353,448355,359.02108,63,20.0,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,4
pos,val,2305,POS-C015584,CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1,[M+H]+,236766,236768,321.21727,13,20.0,CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1,15
pos,val,2306,POS-C015591,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1,[M+H]+,371969,371971,470.2625,17,45.0,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1,7
pos,val,2307,POS-C015596,CO[C@@H]1C[C@@H](COc2cccnc2)N(Cc2ccnn2C)C1,[M+H]+,148928,148930,303.18155,110,20.0,CO[C@@H]1C[C@@H](COc2cnccc2)N(Cc2ccnn2C)C1,7
pos,val,2308,POS-C015601,CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1,[M+H]+,87315,87317,321.11576,12,15.0,CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1,7
pos,val,2309,POS-C015631,CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1,[M+H]+,147359,147361,292.15433,12,20.0,CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1,7
pos,val,2310,POS-C015638,CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(S(=O)(=O)Cc2cc(C#N)ccc2F)C1,[M+H]+,224045,224047,396.13878,50,60.0,CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(S(=O)(=O)Cc2c(F)ccc(C#N)c2)C1,7
pos,val,2311,POS-C015645,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1,[M+H]+,288116,288118,379.1877,27,60.0,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2ncnc(C)c2)C1,7
pos,val,2312,POS-C015658,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,[M+H]+,486491,486493,449.10784,8,30.0,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,7
pos,val,2313,POS-C015659,COc1c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,[M+H]+,335048,335050,479.1184,30,60.0,COc1c(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,4
pos,val,2314,POS-C015669,COc1c(C#N)cc(C#N)cc1OCCCN1Cc2ccccc2C1,[M+H]+,280112,280114,334.155,24,45.0,COc1c(C#N)cc(C#N)cc1OCCCN1Cc2ccccc2C1,4
pos,val,2315,POS-C015695,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,[M+H]+,181892,181894,321.13326,11,20.0,COc1c(C/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C,9
pos,val,2316,POS-C015698,COc1c(C)cc(CN(C)C(=O)c2n[nH]c3c2CCC3)cc1C,[M+H]+,227377,227379,314.1863,112,20.0,COc1c(C)cc(CN(C)C(=O)c2n[nH]c3c2CCC3)cc1C,4
pos,val,2317,POS-C015709,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,[M+H]+,466746,466748,313.11828,131,20.0,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,9
pos,val,2318,POS-C015712,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,[M+H]+,514606,514608,303.16787,15,45.0,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,7
pos,val,2319,POS-C015721,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,[M+H]+,521400,521402,293.23359,10,20.0,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,7
pos,val,2320,POS-C015722,COc1c(C)ncnc1N1CCN(CCO)CC1,[M+H]+,32592,32594,253.1659,74,60.0,COc1c(C)ncnc1N1CCN(CCO)CC1,7
pos,val,2321,POS-C015737,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,[M+H]+,455091,455093,303.10254,59,20.0,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,4
pos,val,2322,POS-C015738,COc1c(Cl)cc(Cl)cc1CNCCN1CCOCC1,[M+H]+,75076,75078,319.09746,18,20.0,COc1c(Cl)cc(Cl)cc1CNCCN1CCOCC1,7
pos,val,2323,POS-C015747,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,[M+H]+,498147,498149,584.2425,9,20.0,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,7
pos,val,2324,POS-C015762,COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2,[M+H]+,215373,215375,282.14885,122,20.0,COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2,7
pos,val,2325,POS-C015765,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,[M+H]+,414096,414098,771.23422,50,20.0,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)c(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c2=O,7
pos,val,2326,POS-C015772,COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4,[M+H]+,367813,367815,411.18021,12,45.0,COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4,7
pos,val,2327,POS-C015775,COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,[M+H]+,160804,160806,347.07614,4,20.0,COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,7
pos,val,2328,POS-C015778,COc1c(O)ccc2c(=O)c3c(OC)cccc3oc12,[M+H]+,84718,84720,273.07575,16,20.0,COc1c2oc3cccc(OC)c3c(=O)c2ccc1O,7
pos,val,2329,POS-C015783,COc1c(OC)c(O)c2c3c(cc4ccccc42)NC(=O)c13,[M+H]+,158304,158306,296.09173,30,45.0,COc1c(OC)c(O)c2c3c1C(=O)Nc3cc1ccccc12,7
pos,val,2330,POS-C015787,COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,[M+H]+,419671,419673,917.29213,12,15.0,COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,7
pos,val,2331,POS-C015794,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,[M+H]+,489923,489925,447.12857,10,20.0,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4
pos,val,2332,POS-C015798,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,[M+H]+,335082,335084,479.1184,10,15.0,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,7
pos,val,2333,POS-C015806,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C,[M+H]+,538059,538061,318.16009,40,60.0,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,7
pos,val,2334,POS-C015812,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(OC3(C)C)C(O)CC4(C)C1C2,[M+H]+,389109,389111,491.22756,33,20.0,COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(OC3(C)C)C(O)CC14C)O2,3
pos,val,2335,POS-C015820,COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2,[M+H]+,129052,129054,289.10705,45,45.0,COc1c2ccc(=O)oc2c(OC)c2c1C=CC(C)(C)O2,7
pos,val,2336,POS-C015823,COc1c2c(cc3c1OCO3)CCN(C)C2,[M+H]+,28390,28392,222.11247,40,60.0,COc1c2c(cc3c1OCO3)CCN(C)C2,7
pos,val,2337,POS-C015824,COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2,[M+H]+,88762,88764,259.09648,7,20.0,COc1c2oc(=O)ccc2cc2c1OC(C)(C)C=C2,7
pos,val,2338,POS-C015826,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O)C2,[M+H]+,136304,136306,291.1227,150,20.0,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O)C2,7
pos,val,2339,POS-C015828,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2,[M+H]+,396059,396061,585.21778,40,20.0,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2,7
pos,val,2340,POS-C015829,COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2,[M+H]+,136327,136329,307.11761,48,45.0,COc1c2c(=O)cc(CO)oc2cc2c1C[C@@H](C(C)(C)O)O2,4
pos,val,2341,POS-C015830,COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)O[C@H](C(C)(C)O)C2,[M+H]+,343731,343733,469.17044,3,20.0,COc1c2c(=O)cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2cc2c1C[C@@H](C(C)(C)O)O2,7
pos,val,2342,POS-C015842,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12,[M+H]+,173719,173721,335.11253,51,20.0,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2c1ccc(=O)o2,4
pos,val,2343,POS-C015844,COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,34855,34857,217.04953,16,60.0,COc1c2ccc(=O)oc2cc2c1cco2,4
pos,val,2344,POS-C015845,COc1c2ccoc2cc2oc(C)cc(=O)c12,[M+H]+,36306,36308,231.06518,26,60.0,COc1c2c(=O)cc(C)oc2cc2c1cco2,7
pos,val,2345,POS-C015848,COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3OC(C)=O)ccc12,[M+H]+,395222,395224,596.19738,12,20.0,COc1c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3OC(C)=O)c(OC)c2nc2c1cco2,7
pos,val,2346,POS-C015850,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,[M+H]+,58490,58492,261.07575,22,45.0,COc1c2occc2c(OC)c2c1oc(C)cc2=O,7
pos,val,2347,POS-C015853,COc1c[nH]c(=O)c2ccccc12,[M+H]+,9701,9703,176.07061,13,20.0,COc1c[nH]c(=O)c2ccccc12,7
pos,val,2348,POS-C015863,COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)c(O)c4)c(O)cc3o2)ccc1O,[M+H]+,421601,421603,949.26083,48,20.0,COc1c(O)ccc(-c2cc(=O)c3c(cc(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4cc(O)c(O)cc4)c3O)o2)c1,4
pos,val,2349,POS-C015869,COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,[M+H]+,334965,334967,463.12349,117,20.0,COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,4
pos,val,2350,POS-C015876,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1,[M+H]+,499524,499526,747.24116,150,30.0,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,4
pos,val,2351,POS-C015887,COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,[M+H]+,118086,118088,285.07575,101,20.0,COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,7
pos,val,2352,POS-C015917,COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O,[M+H]+,160752,160754,331.08123,8,20.0,COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O,7
pos,val,2353,POS-C015921,COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,[M+H]+,375329,375331,482.12997,19,45.0,COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1,7
pos,val,2354,POS-C015956,COc1cc(/C=C/CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,[M+H]+,413418,413420,569.35851,96,60.0,COc1c(OC)c(OC)cc(/C=C/CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)c1,7
pos,val,2355,POS-C015958,COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1,[M+H]+,58480,58482,245.08083,91,20.0,COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1,4
pos,val,2356,POS-C015959,COc1cc(/C=C/c2ccc(OC)c(OC)c2)oc(=O)c1,[M+H]+,129077,129079,289.10705,41,30.0,COc1cc(/C=C/c2ccc(OC)c(OC)c2)oc(=O)c1,7
pos,val,2357,POS-C015961,COc1cc(/C=C/c2ccccc2)oc(=O)c1,[M+H]+,58416,58418,229.08592,25,20.0,COc1cc(/C=C/c2ccccc2)oc(=O)c1,7
pos,val,2358,POS-C015969,COc1cc(/C=N/NC(=O)N/N=C/c2cc(Cl)c(OC)c(OC)c2)cc(Cl)c1OC,[M+H]+,251288,251290,455.08835,21,30.0,COc1c(OC)c(Cl)cc(/C=N/NC(=O)N/N=C/c2cc(OC)c(OC)c(Cl)c2)c1,7
pos,val,2359,POS-C015977,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccs1,[M+H]+,84381,84383,329.07029,41,20.0,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccs1,7
pos,val,2360,POS-C015985,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,[M+H]+,552012,552014,458.18745,22,60.0,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,7
pos,val,2361,POS-C015988,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NC(c1ccccc1)c1ccccc1,[M+H]+,383643,383645,411.17032,19,60.0,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NC(c1ccccc1)c1ccccc1,4
pos,val,2362,POS-C015989,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,[M+H]+,533675,533677,338.14992,76,60.0,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,7
pos,val,2363,POS-C015991,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC(C)CC1,[M+H]+,221336,221338,328.16557,19,45.0,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC(C)CC1,7
pos,val,2364,POS-C015995,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,[M+H]+,469485,469487,329.16082,79,20.0,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,4
pos,val,2365,POS-C016016,COc1cc(C(=O)COCC(=O)c2cc(OC)c(C)cc2OC)c(OC)cc1C,[M+H]+,341701,341703,403.17513,4,20.0,COc1cc(C(=O)COCC(=O)c2c(OC)cc(C)c(OC)c2)c(OC)cc1C,0
pos,val,2366,POS-C016025,COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC,[M+H]+,135237,135239,335.106,16,20.0,COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC,7
pos,val,2367,POS-C016036,COc1cc(C(=O)N2CCCC(C(=O)N3CCCC3)C2)ncn1,[M+H]+,149373,149375,319.17647,25,30.0,COc1ncnc(C(=O)N2CCCC(C(=O)N3CCCC3)C2)c1,7
pos,val,2368,POS-C016052,COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC,[M+H]+,195284,195286,308.18563,29,30.0,COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC,7
pos,val,2369,POS-C016085,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,[M+H]+,491955,491957,419.17138,26,45.0,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,7
pos,val,2370,POS-C016090,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,[M+H]+,281048,281050,338.13868,9,20.0,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,7
pos,val,2371,POS-C016119,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,300010,300012,488.18748,29,20.0,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,7
pos,val,2372,POS-C016122,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,[M+H]+,472531,472533,360.10778,4,15.0,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,4
pos,val,2373,POS-C016129,COc1cc(C(C)(O)C2OC(=O)CC2C)oc(=O)c1C,[M+H]+,72763,72765,283.11761,32,30.0,COc1c(C)c(=O)oc(C(C)(O)C2OC(=O)CC2C)c1,4
pos,val,2374,POS-C016139,COc1cc(C(C)CC(=O)O)oc(=O)c1,[M+H]+,3061,3063,213.07575,19,15.0,COc1cc(=O)oc(C(C)CC(=O)O)c1,4
pos,val,2375,POS-C016140,COc1cc(C(C)NC(=O)c2ccc(C)nn2)ccc1S(C)(=O)=O,[M+H]+,139279,139281,350.1169,99,20.0,COc1c(S(C)(=O)=O)ccc(C(C)NC(=O)c2nnc(C)cc2)c1,4
pos,val,2376,POS-C016147,COc1cc(C(N)=O)nc(-c2ccccn2)c1O,[M+H]+,22707,22709,246.08732,52,20.0,COc1cc(C(N)=O)nc(-c2ccccn2)c1O,7
pos,val,2377,POS-C016148,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1,[M+H]+,506198,506200,240.12303,24,20.0,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,7
pos,val,2378,POS-C016153,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1,[M+H]+,500268,500270,888.45287,11,20.0,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,7
pos,val,2379,POS-C016159,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1,[M+H]+,555449,555451,758.22908,11,60.0,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,7
pos,val,2380,POS-C016176,COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1,[M+H]+,199031,199033,351.08387,7,20.0,COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1,4
pos,val,2381,POS-C016178,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,[M+H]+,461191,461193,317.06875,5,20.0,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,4
pos,val,2382,POS-C016181,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,[M+H]+,368542,368544,464.21555,12,30.0,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,12
pos,val,2383,POS-C016184,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,[M+H]+,511117,511119,265.15467,22,20.0,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,15
pos,val,2384,POS-C016189,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,[M+H]+,481925,481927,319.1441,20,20.0,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,7
pos,val,2385,POS-C016192,COc1cc(C)cnc1C(=O)N1CCN(c2cccc(F)c2)CC1C,[M+H]+,258344,258346,344.17688,112,20.0,COc1c(C(=O)N2CCN(c3cc(F)ccc3)CC2C)ncc(C)c1,7
pos,val,2386,POS-C016201,COc1cc(C)nc(N2CCN(Cc3c(C)noc3C)CC2)n1,[M+H]+,151486,151488,318.19245,93,20.0,COc1nc(N2CCN(Cc3c(C)onc3C)CC2)nc(C)c1,7
pos,val,2387,POS-C016203,COc1cc(C)nc(OC)c1SCc1ccccc1,[M+H]+,97734,97736,276.10528,49,60.0,COc1cc(C)nc(OC)c1SCc1ccccc1,7
pos,val,2388,POS-C016210,COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O,[M+H]+,414057,414059,755.23931,43,60.0,COc1c(O)ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)c1,7
pos,val,2389,POS-C016211,COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC,[M+H]+,176330,176332,330.14483,61,60.0,COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC,7
pos,val,2390,POS-C016213,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O,[M+H]+,307748,307750,490.04307,150,20.0,COc1c(OCC(N)=O)c(Br)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1,4
pos,val,2391,POS-C016219,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,[M+H]+,393309,393311,547.181,5,15.0,COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3OC)C2CO)c1,4
pos,val,2392,POS-C016233,COc1cc(CC(=O)Nc2cccc3c2CCNC3=O)ccc1C,[M+H]+,252523,252525,325.15467,59,20.0,COc1c(C)ccc(CC(=O)Nc2cccc3c2CCNC3=O)c1,4
pos,val,2393,POS-C016234,COc1cc(CC(Oc2ccc3ccc(=O)oc3c2)C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,[M+H]+,377710,377712,535.14462,53,20.0,COc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CC(Oc2cc3c(cc2)ccc(=O)o3)C(=O)O)c1,4
pos,val,2394,POS-C016235,COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1,[M+H]+,350762,350764,408.1718,150,20.0,COc1noc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)c1,4
pos,val,2395,POS-C016236,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1,[M+H]+,492061,492063,390.18122,57,20.0,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,4
pos,val,2396,POS-C016238,COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O,[M+H]+,297293,297295,331.19038,19,20.0,COc1c(O)ccc(CCC(O)CC(O)CCc2ccccc2)c1,4
pos,val,2397,POS-C016250,COc1cc(CCc2ccccc2O)cc(OC)c1OC,[M+H]+,181875,181877,289.14344,54,20.0,COc1cc(CCc2ccccc2O)cc(OC)c1OC,4
pos,val,2398,POS-C016255,COc1cc(CN2CCCC(N(C)c3ncc(C)cn3)C2)cc(OC)c1,[M+H]+,299283,299285,357.2285,7,30.0,COc1cc(CN2CCCC(N(C)c3ncc(C)cn3)C2)cc(OC)c1,7
pos,val,2399,POS-C016261,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,[M+H]+,106124,106126,309.1445,19,15.0,COc1cc(OC)cc(CN2CCNC(=O)C2CC(=O)O)c1,12
pos,val,2400,POS-C016279,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,[M+H]+,523906,523908,335.14016,87,20.0,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,4
pos,val,2401,POS-C016289,COc1cc(CNC2CN3CCC2CC3)ccc1OCc1c(F)cccc1Cl,[M+H]+,340475,340477,405.17396,56,60.0,COc1c(OCc2c(F)cccc2Cl)ccc(CNC2CN3CCC2CC3)c1,7
pos,val,2402,POS-C016292,COc1cc(CNCCOc2ccccn2)cc(OC)c1OC,[M+H]+,187266,187268,319.16523,12,15.0,COc1cc(CNCCOc2ccccn2)cc(OC)c1OC,7
pos,val,2403,POS-C016295,COc1cc(CNCc2ccncc2)cc(Br)c1OC,[M+H]+,94853,94855,337.05462,16,30.0,COc1cc(CNCc2ccncc2)cc(Br)c1OC,7
pos,val,2404,POS-C016299,COc1cc(CNc2nn[nH]n2)cc(Br)c1OC,[M+H]+,2296,2298,314.02471,7,30.0,COc1cc(CNc2nn[nH]n2)cc(Br)c1OC,4
pos,val,2405,POS-C016305,COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1,[M+H]+,369464,369466,488.18498,27,30.0,COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1,4
pos,val,2406,POS-C016311,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,[M+H]+,72379,72381,291.14517,6,20.0,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,23
pos,val,2407,POS-C016324,COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2,[M+H]+,276199,276201,385.09496,4,60.0,COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2,3
pos,val,2408,POS-C016327,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,[M+H]+,310138,310140,385.13135,13,20.0,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,7
pos,val,2409,POS-C016333,COc1cc(Cl)nnc1N,[M+H]+,427585,427587,160.02721,45,45.0,COc1cc(Cl)nnc1N,15
pos,val,2410,POS-C016337,COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,[M+H]+,251690,251692,573.01625,15,20.0,COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,7
pos,val,2411,POS-C016357,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,[M+H]+,287348,287350,387.15506,32,30.0,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,7
pos,val,2412,POS-C016361,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N,[M+H]+,197091,197093,305.23359,64,60.0,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N,9
pos,val,2413,POS-C016377,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)C(=O)N(c1c(C)cccc1C)C2,[M+H]+,406612,406614,528.30815,40,60.0,COc1c(Nc2ncc3CN(c4c(C)cccc4C)C(=O)N(C4CCC4)c3n2)ccc(N2CCN(C)CC2)c1,3
pos,val,2414,POS-C016381,COc1cc(N2CCN(CCOc3ccccc3)CC2=O)ccn1,[M+H]+,221294,221296,328.16557,87,60.0,COc1cc(N2CCN(CCOc3ccccc3)CC2=O)ccn1,7
pos,val,2415,POS-C016389,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,[M+H]+,513779,513781,312.15673,90,45.0,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,7
pos,val,2416,POS-C016395,COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1,[M+H]+,283377,283379,397.13289,150,20.0,COc1c(NC(=O)c2csc(-c3cnccc3)n2)ccc(N2CCOCC2)c1,7
pos,val,2417,POS-C016402,COc1cc(NC(=O)C2CC3CCC2C3)c(OC)cc1Cl,[M+H]+,141506,141508,310.12045,10,60.0,COc1cc(NC(=O)C2CC3CCC2C3)c(OC)cc1Cl,9
pos,val,2418,POS-C016403,COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,[M+H]+,64956,64958,262.10738,21,20.0,COc1c(C(=O)O)ccc(NC(=O)C2CC=CC2)c1,4
pos,val,2419,POS-C016408,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,[M+H]+,540621,540623,437.18532,47,60.0,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,7
pos,val,2420,POS-C016413,COc1cc(NC(=O)COc2cc3oc(=O)c(C)c(C)c3cc2Cl)cc(OC)c1OC,[M+H]+,333567,333569,448.11576,16,20.0,COc1cc(NC(=O)COc2c(Cl)cc3c(C)c(C)c(=O)oc3c2)cc(OC)c1OC,7
pos,val,2421,POS-C016417,COc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc(OC)c1,[M+H]+,168282,168284,376.09617,73,30.0,COc1cc(NC(=O)CSc2nnc(-c3c(C)occ3)o2)cc(OC)c1,7
pos,val,2422,POS-C016418,COc1cc(NC(=O)Cc2ccc(OC)c(OC)c2)ncn1,[M+H]+,96979,96981,304.12918,7,30.0,COc1cc(NC(=O)Cc2ccc(OC)c(OC)c2)ncn1,4
pos,val,2423,POS-C016419,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,[M+H]+,59794,59796,316.08627,33,20.0,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,4
pos,val,2424,POS-C016425,COc1cc(NC(=O)N2CCC(O)CC(C)(C)C2)ccn1,[M+H]+,112396,112398,294.18122,37,20.0,COc1nccc(NC(=O)N2CCC(O)CC(C)(C)C2)c1,7
pos,val,2425,POS-C016428,COc1cc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)ccn1,[M+H]+,195929,195931,335.20777,145,20.0,COc1nccc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)c1,7
pos,val,2426,POS-C016429,COc1cc(NC(=O)N2CCN(c3ccncc3)CC2)ccc1Cl,[M+H]+,174211,174213,347.12693,48,60.0,COc1c(Cl)ccc(NC(=O)N2CCN(c3ccncc3)CC2)c1,7
pos,val,2427,POS-C016447,COc1cc(NC(=O)c2cc(N3CCOCC3)ncn2)cc(OC)c1,[M+H]+,181217,181219,345.15573,8,20.0,COc1cc(OC)cc(NC(=O)c2cc(N3CCOCC3)ncn2)c1,7
pos,val,2428,POS-C016454,COc1cc(NC(=O)c2ccccn2)ccc1Cl,[M+H]+,36500,36502,263.05818,9,30.0,COc1c(Cl)ccc(NC(=O)c2ccccn2)c1,4
pos,val,2429,POS-C016463,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,[M+H]+,468610,468612,335.1224,46,60.0,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,7
pos,val,2430,POS-C016464,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,[M+H]+,457152,457154,338.07245,61,20.0,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,4
pos,val,2431,POS-C016469,COc1cc(NCC(O)CS(=O)(=O)O)cc(OC)c1,[M+H]+,18378,18380,292.08493,80,20.0,COc1cc(OC)cc(NCC(O)CS(=O)(=O)O)c1,4
pos,val,2432,POS-C016473,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,[M+H]+,476006,476008,350.14205,30,45.0,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,4
pos,val,2433,POS-C016478,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,[M+H]+,13740,13742,281.07029,29,60.0,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1,12
pos,val,2434,POS-C016479,COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O,[M+H]+,287380,287382,419.12713,14,20.0,COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O,7
pos,val,2435,POS-C016489,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,[M+H]+,490135,490137,471.17867,71,20.0,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,7
pos,val,2436,POS-C016500,COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1,[M+H]+,84847,84849,321.06049,7,20.0,COc1cc(-c2c(C)cc(C(=O)O)oc2=O)c(C(=O)O)c(O)c1,3
pos,val,2437,POS-C016505,COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,[M+H]+,314772,314774,355.154,33,60.0,COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,7
pos,val,2438,POS-C016507,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,[M+H]+,46291,46293,253.10705,150,20.0,COc1c2C(=O)C[C@@H](C)Oc2c(CCO)c(O)c1,4
pos,val,2439,POS-C016514,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,[M+H]+,461131,461133,301.07066,16,60.0,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,4
pos,val,2440,POS-C016525,COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,[M+H]+,414066,414068,755.23931,18,15.0,COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,4
pos,val,2441,POS-C016526,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1OC(C)=O,[M+H]+,365992,365994,521.12897,53,15.0,COc1c(OC(C)=O)c2c(c(O)c1)c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c(-c1cc(O)c(O)cc1)o2,4
pos,val,2442,POS-C016546,COc1cc(O)c2c(=O)cc(C)oc2c1,[M+H]+,504059,504061,207.06518,6,20.0,COc1cc(O)c2c(=O)cc(C)oc2c1,5
pos,val,2443,POS-C016554,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1,[M+H]+,122171,122173,287.0914,12,30.0,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1,4
pos,val,2444,POS-C016556,COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1,[M+H]+,129069,129071,289.10705,13,15.0,COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1,4
pos,val,2445,POS-C016561,COc1cc(O)cc2oc3cc(O)ccc3c(=O)c12,[M+H]+,55854,55856,259.0601,53,20.0,COc1c2c(=O)c3c(cc(O)cc3)oc2cc(O)c1,4
pos,val,2446,POS-C016563,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12,[M+H]+,461068,461070,301.07066,104,60.0,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,4
pos,val,2447,POS-C016566,COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1,[M+H]+,121987,121989,271.09648,19,30.0,COc1c(C(=O)/C=C/c2ccc(O)cc2)ccc(O)c1,15
pos,val,2448,POS-C016567,COc1cc(O)ccc1C1Nc2ccccc2-c2cc(C)nn21,[M+H]+,206978,206980,308.13935,8,20.0,COc1cc(O)ccc1C1Nc2ccccc2-c2cc(C)nn21,4
pos,val,2449,POS-C016573,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1,[M+H]+,263611,263613,475.08223,9,15.0,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1,7
pos,val,2450,POS-C016592,COc1cc(OC)c(NC(=O)c2cccc3ccccc23)cc1Cl,[M+H]+,241114,241116,342.08915,6,30.0,COc1cc(OC)c(NC(=O)c2cccc3ccccc23)cc1Cl,4
pos,val,2451,POS-C016594,COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1,[M+H]+,135202,135204,335.106,150,20.0,COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1,6
pos,val,2452,POS-C016598,COc1cc(OC)c(OC)cc1CNCC1OCCc2ccccc21,[M+H]+,296100,296102,344.18563,50,60.0,COc1cc(OC)c(OC)cc1CNCC1OCCc2ccccc21,7
pos,val,2453,POS-C016607,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,[M+H]+,482510,482512,373.12818,49,60.0,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,7
pos,val,2454,POS-C016614,COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1,[M+H]+,483442,483444,371.16015,56,20.0,COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2,4
pos,val,2455,POS-C016615,COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1,[M+H]+,67733,67735,265.10705,150,20.0,COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1,4
pos,val,2456,POS-C016620,COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,[M+H]+,375891,375893,465.16563,17,15.0,COc1cc2c(c(OC)c1)c(C)c(CC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2,4
pos,val,2457,POS-C016622,COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2,[M+H]+,260980,260982,347.14891,65,20.0,COc1cc2c(CC(O)C(c3cc(OC)c(OC)cc3)O2)c(OC)c1,4
pos,val,2458,POS-C016635,COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1,[M+H]+,383737,383739,451.1877,3,20.0,COc1cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc(OC)c1,5
pos,val,2459,POS-C016637,COc1cc(OC)cc(C(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,[M+H]+,225929,225931,343.17647,5,20.0,COc1cc(OC)cc(C(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,7
pos,val,2460,POS-C016649,COc1cc(OC)cc(C(=O)NCC(c2ccco2)c2ccco2)c1,[M+H]+,251073,251075,342.1336,22,60.0,COc1cc(OC)cc(C(=O)NCC(c2ccco2)c2ccco2)c1,7
pos,val,2461,POS-C016651,COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1,[M+H]+,291397,291399,342.16998,36,60.0,COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1,4
pos,val,2462,POS-C016655,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,[M+H]+,344543,344545,448.19007,27,60.0,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,7
pos,val,2463,POS-C016657,COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1,[M+H]+,249641,249643,386.1169,60,20.0,COc1cc(OC)cc(C(=O)NCCOc2nnc(-c3cccs3)cc2)c1,4
pos,val,2464,POS-C016661,COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,[M+H]+,246644,246646,339.13393,8,20.0,COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,7
pos,val,2465,POS-C016662,COc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1,[M+H]+,225935,225937,343.17647,5,20.0,COc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1,7
pos,val,2466,POS-C016668,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,[M+H]+,466342,466344,314.1023,14,20.0,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,4
pos,val,2467,POS-C016690,COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1,[M+H]+,58704,58706,342.04067,43,60.0,COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1,4
pos,val,2468,POS-C016700,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1C1OC(=O)C(C)(O)C1O,[M+H]+,420724,420726,959.30269,3,20.0,COc1c(C2OC(=O)C(C)(O)C2O)cc(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,1
pos,val,2469,POS-C016701,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,[M+H]+,334907,334909,463.12349,14,30.0,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3cc(O)c(O)cc3)cc(=O)oc2c1,4
pos,val,2470,POS-C016706,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,[M+H]+,552400,552402,579.17083,15,20.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,7
pos,val,2471,POS-C016709,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,[M+H]+,394934,394936,597.1814,42,20.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,7
pos,val,2472,POS-C016718,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,[M+H]+,543343,543345,443.18599,129,20.0,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,5
pos,val,2473,POS-C016729,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,[M+H]+,309804,309806,385.12818,26,20.0,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,4
pos,val,2474,POS-C016731,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,[M+H]+,335186,335188,415.13874,6,15.0,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,7
pos,val,2475,POS-C016737,COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1O,[M+H]+,278958,278960,387.10744,63,60.0,COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1O,7
pos,val,2476,POS-C016752,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,[M+H]+,283784,283786,437.10784,63,60.0,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,7
pos,val,2477,POS-C016754,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,[M+H]+,495179,495181,569.1501,13,15.0,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,7
pos,val,2478,POS-C016758,COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,[M+H]+,404423,404425,547.35666,5,45.0,COc1c(OCCCN2CCCC2)cc2nc(N3CCC(F)(F)CC3)nc(NC3CCN(C(C)C)CC3)c2c1,4
pos,val,2479,POS-C016765,COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl,[M+H]+,205891,205893,357.11128,38,60.0,COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl,7
pos,val,2480,POS-C016792,COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C1C(O2)C1(C)C,[M+H]+,309730,309732,337.14344,38,20.0,COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C,7
pos,val,2481,POS-C016800,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,[M+H]+,542210,542212,367.16523,68,20.0,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,7
pos,val,2482,POS-C016802,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,[M+H]+,487102,487104,339.15909,88,60.0,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,12
pos,val,2483,POS-C016806,COc1cc2c(cc1F)CCC2NC(=O)Cn1c(C)nc2ccccc2c1=O,[M+H]+,308198,308200,382.15615,40,20.0,COc1c(F)cc2CCC(NC(=O)Cn3c(C)nc4ccccc4c3=O)c2c1,7
pos,val,2484,POS-C016808,COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2,[M+H]+,410566,410568,538.28127,5,45.0,COc1c(N2C[C@@H](C)N[C@@H](C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1,5
pos,val,2485,POS-C016817,COc1cc2c(cc1O)C1(OC)Cc3ccc4c(c3C1N(C)CC2)OCO4,[M+H]+,316687,316689,370.1649,32,30.0,COc1c(O)cc2c(c1)CCN(C)C1c3c(ccc4c3OCO4)CC21OC,7
pos,val,2486,POS-C016828,COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2,[M+H]+,177993,177995,286.14377,150,20.0,COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2,7
pos,val,2487,POS-C016836,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,[M+H]+,369865,369867,380.22202,65,45.0,COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1,31
pos,val,2488,POS-C016844,COc1cc2c(cc1OC)C(CC(=O)O)NCC2,[M+H]+,47928,47930,252.12303,33,20.0,COc1cc2c(cc1OC)C(CC(=O)O)NCC2,7
pos,val,2489,POS-C016846,COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2,[M+H]+,228474,228476,330.18122,56,20.0,COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2,4
pos,val,2490,POS-C016862,COc1cc2c(cc1OC)C1Oc3c(cc(OC)c(OC)c3OC)C1CO2,[M+H]+,288432,288434,375.14383,65,60.0,COc1c(OC)cc2c(c1)OCC1c3cc(OC)c(OC)c(OC)c3OC21,7
pos,val,2491,POS-C016863,COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3ccccc3[nH]1)C(C)C)C=C2,[M+H]+,387304,387306,463.23398,17,30.0,COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3c(cccc3)[nH]1)C(C)C)C=C2,7
pos,val,2492,POS-C016877,COc1cc2c(cc1OC)CN(C(=O)c1cc3c(nn1)CCCC3)CC2,[M+H]+,289799,289801,354.18122,8,20.0,COc1cc2c(cc1OC)CN(C(=O)c1cc3c(nn1)CCCC3)CC2,7
pos,val,2493,POS-C016878,COc1cc2c(cc1OC)CN(C(=O)c1cccc(C)c1C)CC2,[M+H]+,291128,291130,326.17507,56,20.0,COc1cc2c(cc1OC)CN(C(=O)c1cccc(C)c1C)CC2,7
pos,val,2494,POS-C016881,COc1cc2c(cc1OC)CN(C1CCN(C3CC3)C1=O)CC2,[M+H]+,230873,230875,317.18597,132,20.0,COc1cc2c(cc1OC)CN(C1CCN(C3CC3)C1=O)CC2,4
pos,val,2495,POS-C016883,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,[M+H]+,417715,417717,647.28641,71,20.0,COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1,9
pos,val,2496,POS-C016884,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,[M+H]+,413717,413719,564.2493,150,20.0,COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4c5[nH]c6c(OC)cccc6c(=O)c5ccc4)cc3)CCc2c1,12
pos,val,2497,POS-C016887,COc1cc2c(cc1OC)CN(Cc1cn3ccccc3n1)CC2,[M+H]+,256072,256074,324.17065,103,20.0,COc1cc2c(cc1OC)CN(Cc1cn3ccccc3n1)CC2,7
pos,val,2498,POS-C016891,COc1cc2c(cc1OC)CN(c1ccc3nnc(C)n3n1)CC2,[M+H]+,177516,177518,326.16115,37,20.0,COc1cc2c(cc1OC)CN(c1ccc3nnc(C)n3n1)CC2,7
pos,val,2499,POS-C016894,COc1cc2c(cc1OC)CN(c1cnc3ccccc3n1)CC2,[M+H]+,249395,249397,322.155,16,20.0,COc1cc2c(cc1OC)CN(c1cnc3ccccc3n1)CC2,4
pos,val,2500,POS-C016909,COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)C=C3CCN(C2)[C@H]31,[M+H]+,229889,229891,318.16998,100,45.0,COc1c(OC)cc2c(c1)CN1CCC3=C[C@H](OC)[C@@H](O)[C@@H]2[C@@H]31,7
pos,val,2501,POS-C016916,COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1,[M+H]+,270101,270103,330.2176,9,30.0,COc1c(OCCCN2CCCC2)cc2N=C(N)C3(CCC3)c2c1,4
pos,val,2502,POS-C016930,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,[M+H]+,408654,408656,659.16066,39,60.0,COc1c(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)cc2oc(=O)c(Oc3cc4c(cc3)ccc(=O)o4)cc2c1,7
pos,val,2503,POS-C016945,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O,[M+H]+,370695,370697,543.17083,18,20.0,COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)cc2oc(=O)ccc2c1,7
pos,val,2504,POS-C016948,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,[M+H]+,467120,467122,309.1346,18,20.0,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,7
pos,val,2505,POS-C016960,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,[M+H]+,270715,270717,390.21358,30,45.0,COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1,28
pos,val,2506,POS-C016965,COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC,[M+H]+,395410,395412,523.26634,139,20.0,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc2c1,5
pos,val,2507,POS-C016970,COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC,[M+H]+,326523,326525,386.25505,39,20.0,COc1c(OC)cc2c(NC3CCN(C(C)C)CC3)nc(NC3CC3)nc2c1,4
pos,val,2508,POS-C016977,COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC,[M+H]+,349158,349160,373.15467,4,20.0,COc1cc2nccc(Nc3cc(Oc4ccccc4)ccc3)c2cc1OC,5
pos,val,2509,POS-C016980,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,[M+H]+,306451,306453,427.11676,32,60.0,COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O,27
pos,val,2510,POS-C016981,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,[M+H]+,330032,330034,455.11167,8,20.0,COc1cc2nccc(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)c2cc1OC,19
pos,val,2511,POS-C016984,COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC,[M+H]+,408294,408296,589.18932,21,20.0,COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3)c2cc1OC,3
pos,val,2512,POS-C016985,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC,[M+H]+,489072,489074,478.10429,34,60.0,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,8
pos,val,2513,POS-C017000,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,[M+H]+,490297,490299,447.15937,11,60.0,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,15
pos,val,2514,POS-C017016,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,334958,334960,463.12349,58,20.0,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7
pos,val,2515,POS-C017031,COc1cc2oc(=O)ccc2c(OC)c1C[C@H](O)C(C)(C)O,[M+H]+,144624,144626,309.13326,41,20.0,COc1cc2oc(=O)ccc2c(OC)c1C[C@H](O)C(C)(C)O,4
pos,val,2516,POS-C017046,COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F,[M+H]+,364382,364384,452.18926,4,20.0,COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1,7
pos,val,2517,POS-C017052,COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1,[M+H]+,260600,260602,435.13328,61,60.0,COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1,7
pos,val,2518,POS-C017070,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,351679,351681,491.1184,150,20.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,7
pos,val,2519,POS-C017071,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,547122,547124,477.13914,106,20.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,7
pos,val,2520,POS-C017074,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,554699,554701,707.21818,150,20.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,7
pos,val,2521,POS-C017078,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,[M+H]+,118029,118031,285.07575,150,20.0,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,5
pos,val,2522,POS-C017085,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,489981,489983,447.12857,8,20.0,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,6
pos,val,2523,POS-C017101,COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1,[M+H]+,383349,383351,469.15065,7,20.0,COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4cc5c(cc4)OCO5)c3n2)cc1,4
pos,val,2524,POS-C017107,COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1,[M+H]+,131859,131861,312.1455,36,45.0,COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1,7
pos,val,2525,POS-C017109,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)cc1OC,[M+H]+,352069,352071,489.18565,11,60.0,COc1c(OC)cc(-c2nc3cc(C(=O)N(C)Cc4c(C)n(C)nc4)nn3c(C(F)(F)F)c2)cc1,7
pos,val,2526,POS-C017110,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,[M+H]+,159311,159313,398.07807,11,20.0,COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,3
pos,val,2527,POS-C017111,COc1ccc(-c2cc(C(O)C3CCCCN3)c3ccccc3n2)cc1,[M+H]+,337457,337459,349.19105,6,20.0,COc1ccc(-c2nc3ccccc3c(C(O)C3CCCCN3)c2)cc1,7
pos,val,2528,POS-C017117,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1,[M+H]+,529755,529757,354.15607,58,20.0,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,7
pos,val,2529,POS-C017126,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,[M+H]+,340161,340163,424.19793,53,60.0,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,4
pos,val,2530,POS-C017128,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1,[M+H]+,481971,481973,443.08422,150,20.0,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,4
pos,val,2531,POS-C017152,COc1ccc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nn2)cc1,[M+H]+,332684,332686,393.17213,12,20.0,COc1ccc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nn2)cc1,7
pos,val,2532,POS-C017159,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,[M+H]+,397935,397937,535.20639,29,60.0,COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1,4
pos,val,2533,POS-C017160,COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1,[M+H]+,410538,410540,587.23227,29,60.0,COc1c(S(=O)(=O)Nc2cccc(NCCNC(=O)c3cccc(C)c3)c2)cc(-c2cc(C(=O)N(C)C)ccc2)cc1,7
pos,val,2534,POS-C017164,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,[M+H]+,527603,527605,306.1237,22,45.0,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,7
pos,val,2535,POS-C017173,COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1,[M+H]+,304903,304905,428.08302,58,60.0,COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1,5
pos,val,2536,POS-C017176,COc1ccc(-c2cnc(C(=O)NCc3cccs3)o2)cc1,[M+H]+,121206,121208,315.07979,17,15.0,COc1ccc(-c2cnc(C(=O)NCc3cccs3)o2)cc1,4
pos,val,2537,POS-C017219,COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,[M+H]+,210391,210393,311.13902,86,20.0,COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,7
pos,val,2538,POS-C017229,COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1,[M+H]+,296146,296148,376.17863,9,20.0,COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1,7
pos,val,2539,POS-C017238,COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1,[M+H]+,247020,247022,335.15025,67,60.0,COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1,7
pos,val,2540,POS-C017240,COc1ccc(-c2nc(CNC(=O)C3CCOC3)no2)cc1,[M+H]+,97018,97020,304.12918,26,30.0,COc1ccc(-c2nc(CNC(=O)C3CCOC3)no2)cc1,7
pos,val,2541,POS-C017245,COc1ccc(-c2nc(N3CCCC(C)C3)c3ccccc3n2)cc1,[M+H]+,315556,315558,334.19139,20,60.0,COc1ccc(-c2nc(N3CCCC(C)C3)c3ccccc3n2)cc1,4
pos,val,2542,POS-C017246,COc1ccc(-c2nc(N3CCN(C4CCCCC4)CC3)c3ccccc3n2)cc1,[M+H]+,379916,379918,403.24924,37,60.0,COc1ccc(-c2nc(N3CCN(C4CCCCC4)CC3)c3ccccc3n2)cc1,5
pos,val,2543,POS-C017247,COc1ccc(-c2nc(N3CCN(CCO)CC3)c3c4c(sc3n2)CCCC4)cc1,[M+H]+,357901,357903,425.20057,64,20.0,COc1ccc(-c2nc(N3CCN(CCO)CC3)c3c4c(sc3n2)CCCC4)cc1,7
pos,val,2544,POS-C017248,COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,[M+H]+,354132,354134,509.1714,11,45.0,COc1ncc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1,5
pos,val,2545,POS-C017265,COc1ccc(-c2ncc(C(=O)O)s2)cc1,[M+H]+,21366,21368,236.03759,13,20.0,COc1ccc(-c2ncc(C(=O)O)s2)cc1,7
pos,val,2546,POS-C017268,COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1,[M+H]+,289195,289197,447.16091,17,45.0,COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1,7
pos,val,2547,POS-C017270,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,[M+H]+,487957,487959,416.20924,150,20.0,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,7
pos,val,2548,POS-C017272,COc1ccc(-c2ncnc(N3CCN(Cc4c5c(nn4C)CCCC5)CC3)c2F)cc1,[M+H]+,369362,369364,437.24596,11,30.0,COc1ccc(-c2ncnc(N3CCN(Cc4c5c(nn4C)CCCC5)CC3)c2F)cc1,15
pos,val,2549,POS-C017273,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,[M+H]+,352287,352289,419.19901,22,60.0,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,4
pos,val,2550,POS-C017274,COc1ccc(-c2ncnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c2F)cc1,[M+H]+,281962,281964,430.13437,8,45.0,COc1ccc(-c2ncnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c2F)cc1,3
pos,val,2551,POS-C017275,COc1ccc(-c2ncnc(N3CCN(c4nccn5nc(C)cc45)CC3)c2F)cc1,[M+H]+,333904,333906,420.19426,6,20.0,COc1ccc(-c2ncnc(N3CCN(c4nccn5nc(C)cc45)CC3)c2F)cc1,4
pos,val,2552,POS-C017277,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,[M+H]+,538773,538775,449.10448,7,20.0,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,7
pos,val,2553,POS-C017288,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,[M+H]+,538884,538886,320.17574,150,20.0,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,10
pos,val,2554,POS-C017291,COc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1OC,[M+H]+,167391,167393,328.11142,7,20.0,COc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1OC,7
pos,val,2555,POS-C017298,COc1ccc(-c2nnc3n2CCN(C(=O)C2CCCNC2)C3)cc1,[M+H]+,229394,229396,342.19245,14,20.0,COc1ccc(-c2nnc3n2CCN(C(=O)C2CCCNC2)C3)cc1,4
pos,val,2556,POS-C017299,COc1ccc(-c2nnc3n2CCN(Cc2cn(C)nc2C)C3)cc1,[M+H]+,226273,226275,339.19279,14,45.0,COc1ccc(-c2nnc3CN(Cc4cn(C)nc4C)CCn32)cc1,7
pos,val,2557,POS-C017302,COc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,[M+H]+,84404,84406,329.05253,25,60.0,COc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,7
pos,val,2558,POS-C017303,COc1ccc(-c2noc(-c3cc(-c4cccnc4)on3)n2)cc1,[M+H]+,157025,157027,321.09822,129,20.0,COc1ccc(-c2noc(-c3noc(-c4cnccc4)c3)n2)cc1,7
pos,val,2559,POS-C017305,COc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1,[M+H]+,198420,198422,321.08698,41,20.0,COc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1,4
pos,val,2560,POS-C017308,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,[M+H]+,476432,476434,329.1972,39,60.0,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,7
pos,val,2561,POS-C017316,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1,[M+H]+,512978,512980,298.12985,9,20.0,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,7
pos,val,2562,POS-C017337,COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1,[M+H]+,486644,486646,369.13326,7,20.0,COc1ccc(-c2c(O)c(=O)c3c(o2)c2c(cc3O)OC(C)(C)CC2)cc1,4
pos,val,2563,POS-C017374,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1,[M+H]+,548916,548918,372.20704,51,20.0,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,11
pos,val,2564,POS-C017380,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,[M+H]+,376898,376900,460.19793,77,60.0,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,15
pos,val,2565,POS-C017391,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,[M+H]+,522418,522420,326.11353,35,30.0,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,7
pos,val,2566,POS-C017400,COc1ccc(/C(C)=N/NC(=O)Nc2ccccc2)c(OC)c1,[M+H]+,175878,175880,314.14992,47,60.0,COc1ccc(/C(C)=N/NC(=O)Nc2ccccc2)c(OC)c1,7
pos,val,2567,POS-C017404,COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1,[M+H]+,207580,207582,340.12918,94,60.0,COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1,4
pos,val,2568,POS-C017406,COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,[M+H]+,354275,354277,397.16456,90,20.0,COc1c(OC)cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(OC)cc2)cc1,4
pos,val,2569,POS-C017410,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,[M+H]+,208412,208414,328.11795,12,15.0,COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,19
pos,val,2570,POS-C017411,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC,[M+H]+,499112,499114,667.2749,7,20.0,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,4
pos,val,2571,POS-C017413,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,[M+H]+,473421,473423,315.1227,4,20.0,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,20
pos,val,2572,POS-C017414,COc1ccc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1O,[M+H]+,403608,403610,625.2127,15,15.0,COc1c(O)cc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1,4
pos,val,2573,POS-C017426,COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1,[M+H]+,173571,173573,271.13287,20,30.0,COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1,4
pos,val,2574,POS-C017427,COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1,[M+H]+,252167,252169,309.15975,42,60.0,COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1,7
pos,val,2575,POS-C017430,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O,[M+H]+,219894,219896,317.13835,59,20.0,COc1c(O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,4
pos,val,2576,POS-C017435,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,[M+H]+,473227,473229,323.15025,28,60.0,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,8
pos,val,2577,POS-C017447,COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC,[M+H]+,67321,67323,321.10159,65,20.0,COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC,7
pos,val,2578,POS-C017451,COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c2ccccc12,[M+H]+,276647,276649,332.13935,31,20.0,COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c2ccccc12,4
pos,val,2579,POS-C017454,COc1ccc(Br)c(C(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1,[M+H]+,261123,261125,423.09139,40,20.0,COc1ccc(Br)c(C(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1,4
pos,val,2580,POS-C017458,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,[M+H]+,468307,468309,407.07133,12,30.0,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,7
pos,val,2581,POS-C017464,COc1ccc(Br)c(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)c1,[M+H]+,314968,314970,447.09139,17,15.0,COc1ccc(Br)c(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)c1,4
pos,val,2582,POS-C017470,COc1ccc(Br)cc1C(=O)N1CCN(C)CC1,[M+H]+,46341,46343,313.05462,17,30.0,COc1ccc(Br)cc1C(=O)N1CCN(C)CC1,7
pos,val,2583,POS-C017476,COc1ccc(Br)cc1CNC1CCCCC1C,[M+H]+,109855,109857,312.09575,36,20.0,COc1ccc(Br)cc1CNC1CCCCC1C,7
pos,val,2584,POS-C017482,COc1ccc(C(=C2C(=O)Nc3ccccc32)c2ccc(OC)cc2)cc1,[M+H]+,348782,348784,358.14377,50,20.0,COc1ccc(C(=C2C(=O)Nc3ccccc23)c2ccc(OC)cc2)cc1,4
pos,val,2585,POS-C017488,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,[M+H]+,395371,395373,495.2602,80,20.0,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(COCC4)c(=O)[nH]3)CC3CC3)CC2)cc1,5
pos,val,2586,POS-C017489,COc1ccc(C(=O)C2CCNCC2)cc1,[M+H]+,452283,452285,220.13321,54,20.0,COc1ccc(C(=O)C2CCNCC2)cc1,7
pos,val,2587,POS-C017506,COc1ccc(C(=O)Cn2c(Cl)nc3ccccc32)cc1,[M+H]+,118477,118479,301.07383,36,45.0,COc1ccc(C(=O)Cn2c(Cl)nc3ccccc32)cc1,4
pos,val,2588,POS-C017511,COc1ccc(C(=O)N2CC(Cn3nc(C)ccc3=O)C2)c(OC)c1,[M+H]+,221687,221689,344.16048,35,60.0,COc1ccc(C(=O)N2CC(Cn3nc(C)ccc3=O)C2)c(OC)c1,7
pos,val,2589,POS-C017517,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,[M+H]+,473656,473658,331.14525,88,20.0,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,4
pos,val,2590,POS-C017533,COc1ccc(C(=O)N2CCN(c3nc(C)cs3)CC2)cn1,[M+H]+,100246,100248,319.12232,24,60.0,COc1ncc(C(=O)N2CCN(c3nc(C)cs3)CC2)cc1,7
pos,val,2591,POS-C017536,COc1ccc(C(=O)N2CCOC(C(=O)O)C2)cn1,[M+H]+,26835,26837,267.09755,24,20.0,COc1ncc(C(=O)N2CCOC(C(=O)O)C2)cc1,4
pos,val,2592,POS-C017555,COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,[M+H]+,64282,64284,290.11353,27,60.0,COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,7
pos,val,2593,POS-C017558,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O,[M+H]+,463703,463705,320.16048,11,20.0,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,7
pos,val,2594,POS-C017564,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,[M+H]+,524608,524610,317.13182,27,20.0,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,7
pos,val,2595,POS-C017566,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,[M+H]+,106234,106236,341.11657,129,20.0,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,4
pos,val,2596,POS-C017567,COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC,[M+H]+,259277,259279,343.16523,23,15.0,COc1c(OC)cc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1,4
pos,val,2597,POS-C017575,COc1ccc(C(=O)NCC2(c3ccsc3)CC2)c(OC)c1,[M+H]+,178063,178065,318.11584,83,20.0,COc1ccc(C(=O)NCC2(c3ccsc3)CC2)c(OC)c1,7
pos,val,2598,POS-C017576,COc1ccc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1OC,[M+H]+,193133,193135,385.14278,28,15.0,COc1c(OC)cc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1,7
pos,val,2599,POS-C017580,COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1,[M+H]+,329859,329861,488.07093,127,20.0,COc1ccc(C(=O)NCCc2nnc3ccc(SCc4c(Cl)cc(Cl)cc4)nn23)cc1,7
pos,val,2600,POS-C017582,COc1ccc(C(=O)NCc2cc(C3CC3)n(C3CCCC3)n2)cc1,[M+H]+,294910,294912,340.20195,100,20.0,COc1ccc(C(=O)NCc2nn(C3CCCC3)c(C3CC3)c2)cc1,6
pos,val,2601,POS-C017583,COc1ccc(C(=O)NCc2ccc(-c3ccoc3)cc2)cc1,[M+H]+,244259,244261,308.12812,10,15.0,COc1ccc(C(=O)NCc2ccc(-c3ccoc3)cc2)cc1,7
pos,val,2602,POS-C017587,COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1,[M+H]+,162253,162255,326.09577,35,20.0,COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1,5
pos,val,2603,POS-C017598,COc1ccc(C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c2ccccc12,[M+H]+,275363,275365,378.13608,25,60.0,COc1ccc(C(=O)Nc2cc(-n3nnnc3C)c(F)cc2)c2ccccc12,7
pos,val,2604,POS-C017623,COc1ccc(C(=O)O)cc1N1CCNC1=O,[M+H]+,13499,13501,237.08698,41,30.0,COc1c(N2CCNC2=O)cc(C(=O)O)cc1,7
pos,val,2605,POS-C017629,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC,[M+H]+,499137,499139,674.35349,43,60.0,COc1c(OC)cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1,3
pos,val,2606,POS-C017631,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1,[M+H]+,354670,354672,505.09827,25,60.0,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3c2ccc(I)c3)cc1,7
pos,val,2607,POS-C017632,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,[M+H]+,465480,465482,316.07798,41,20.0,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,7
pos,val,2608,POS-C017634,COc1ccc(C(=O)c2ccccc2-c2ccc3c(c2)S(=O)(=O)Cc2cc(C(=O)NCc4ccc(C)cc4)sc2-3)cc1,[M+H]+,413641,413643,594.14034,14,20.0,COc1ccc(C(=O)c2ccccc2-c2cc3c(cc2)-c2c(cc(C(=O)NCc4ccc(C)cc4)s2)CS3(=O)=O)cc1,2
pos,val,2609,POS-C017641,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,[M+H]+,470397,470399,302.1863,32,20.0,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,7
pos,val,2610,POS-C017644,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,[M+H]+,457414,457416,305.1132,27,30.0,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,7
pos,val,2611,POS-C017652,COc1ccc(C(C)NC(=O)Cn2nc(C)c3cccnc32)cc1F,[M+H]+,213254,213256,343.15648,9,15.0,COc1c(F)cc(C(C)NC(=O)Cn2nc(C)c3c2nccc3)cc1,7
pos,val,2612,POS-C017653,COc1ccc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)cc1OC,[M+H]+,267701,267703,372.20302,62,60.0,COc1c(OC)cc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)cc1,4
pos,val,2613,POS-C017679,COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,[M+H]+,363723,363725,371.1754,87,20.0,COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,4
pos,val,2614,POS-C017685,COc1ccc(C(CO)N(C)C(=O)c2cc(C(=O)O)ccc2C)cc1,[M+H]+,257784,257786,344.14925,18,20.0,COc1ccc(C(CO)N(C)C(=O)c2c(C)ccc(C(=O)O)c2)cc1,4
pos,val,2615,POS-C017687,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,[M+H]+,489618,489620,447.16385,118,20.0,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,7
pos,val,2616,POS-C017689,COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2nccn2n1,[M+H]+,82532,82534,337.09069,12,20.0,COc1c(NC(=O)c2nn3ccnc3cc2)cc(C(F)(F)F)cc1,4
pos,val,2617,POS-C017697,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1,[M+H]+,457351,457353,305.1132,21,15.0,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,4
pos,val,2618,POS-C017700,COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1,[M+H]+,93670,93672,289.11828,59,60.0,COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1,4
pos,val,2619,POS-C017703,COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1,[M+H]+,96937,96939,304.12918,51,60.0,COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1,12
pos,val,2620,POS-C017709,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC,[M+H]+,488644,488646,433.1904,5,20.0,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,6
pos,val,2621,POS-C017711,COc1ccc(C)c2sc(N(CC3CCCO3)C(=O)c3cc(C)n(C)n3)nc12,[M+H]+,293354,293356,401.16419,57,20.0,COc1ccc(C)c2sc(N(CC3CCCO3)C(=O)c3cc(C)n(C)n3)nc12,4
pos,val,2622,POS-C017714,COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc4c(c3)OCO4)nc12,[M+H]+,349301,349303,437.11657,51,60.0,COc1c2nc(N(Cc3ccco3)C(=O)Cc3cc4c(cc3)OCO4)sc2c(C)cc1,7
pos,val,2623,POS-C017726,COc1ccc(C)cc1C(C)NC(=O)C(N)CC1CCCCC1,[M+H]+,272289,272291,319.238,15,20.0,COc1c(C(C)NC(=O)C(N)CC2CCCCC2)cc(C)cc1,7
pos,val,2624,POS-C017727,COc1ccc(C)cc1C(C)NC(=O)N1CCN(C2CCOCC2)CC1,[M+H]+,301625,301627,362.24382,26,60.0,COc1c(C(C)NC(=O)N2CCN(C3CCOCC3)CC2)cc(C)cc1,7
pos,val,2625,POS-C017731,COc1ccc(C)cc1N1CC(C(=O)O)CC1=O,[M+H]+,44591,44593,250.10738,27,60.0,COc1c(N2CC(C(=O)O)CC2=O)cc(C)cc1,7
pos,val,2626,POS-C017732,COc1ccc(C)cc1NC(=O)C(=O)NCC(O)C1CCCCC1,[M+H]+,234866,234868,335.19653,24,15.0,COc1c(NC(=O)C(=O)NCC(O)C2CCCCC2)cc(C)cc1,4
pos,val,2627,POS-C017733,COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,[M+H]+,229939,229941,318.16998,17,30.0,COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,4
pos,val,2628,POS-C017734,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,[M+H]+,535796,535798,357.19212,61,20.0,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,7
pos,val,2629,POS-C017745,COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1,[M+H]+,184792,184794,328.1768,94,20.0,COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1,6
pos,val,2630,POS-C017750,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,[M+H]+,110739,110741,327.1373,34,60.0,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,7
pos,val,2631,POS-C017775,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,[M+H]+,536614,536616,349.21218,83,20.0,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,4
pos,val,2632,POS-C017794,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,[M+H]+,498005,498007,581.17169,26,20.0,COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,3
pos,val,2633,POS-C017796,COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(OC)cc3)C2)cc1,[M+H]+,351317,351319,435.14854,5,15.0,COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(OC)cc3)C2)cc1,7
pos,val,2634,POS-C017799,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1,[M+H]+,517909,517911,367.07808,46,30.0,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,7
pos,val,2635,POS-C017819,COc1ccc(C2CC(=O)N(c3ccc(C)cc3C)C(=O)C2)cc1,[M+H]+,285703,285705,324.15942,19,60.0,COc1ccc(C2CC(=O)N(c3ccc(C)cc3C)C(=O)C2)cc1,4
pos,val,2636,POS-C017830,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,[M+H]+,332792,332794,408.13764,32,30.0,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,4
pos,val,2637,POS-C017834,COc1ccc(C2CCCCN(C(=O)CSC3CCCC3)C2)cc1,[M+H]+,300644,300646,348.19918,26,30.0,COc1ccc(C2CCCCN(C(=O)CSC3CCCC3)C2)cc1,7
pos,val,2638,POS-C017836,COc1ccc(C2CCCCN(C(=O)Cn3cccc3)C2)cc1,[M+H]+,263961,263963,313.19105,12,20.0,COc1ccc(C2CCCCN(C(=O)Cn3cccc3)C2)cc1,4
pos,val,2639,POS-C017837,COc1ccc(C2CCCCN(C(=O)c3cc(Br)cs3)C2)cc1,[M+H]+,215928,215930,394.04709,21,20.0,COc1ccc(C2CCCCN(C(=O)c3cc(Br)cs3)C2)cc1,7
pos,val,2640,POS-C017844,COc1ccc(C2CCCN2C(=O)Nc2cnn(CCN3CCOCC3)c2)cc1,[M+H]+,325382,325384,400.23432,18,30.0,COc1ccc(C2CCCN2C(=O)Nc2cn(CCN3CCOCC3)nc2)cc1,7
pos,val,2641,POS-C017848,COc1ccc(C2CCCN2C(=O)c2cncnc2C)cc1,[M+H]+,175365,175367,298.155,60,60.0,COc1ccc(C2CCCN2C(=O)c2cncnc2C)cc1,7
pos,val,2642,POS-C017851,COc1ccc(C2CCCN2c2ccc3nncn3n2)cc1,[M+H]+,131654,131656,296.15059,19,45.0,COc1ccc(C2CCCN2c2nn3cnnc3cc2)cc1,6
pos,val,2643,POS-C017867,COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1,[M+H]+,463973,463975,339.1373,141,20.0,COc1c(CN2CCOCC2)cc(C2NC(C(=O)O)CS2)cc1,4
pos,val,2644,POS-C017875,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1,[M+H]+,498397,498399,559.15987,74,20.0,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,7
pos,val,2645,POS-C017879,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,[M+H]+,545439,545441,413.15295,19,30.0,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,4
pos,val,2646,POS-C017880,COc1ccc(C=NOC(=O)Nc2ccccc2OC)cc1,[M+H]+,127509,127511,301.11828,26,30.0,COc1ccc(C=NOC(=O)Nc2ccccc2OC)cc1,9
pos,val,2647,POS-C017907,COc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1OC,[M+H]+,99697,99699,307.12885,58,20.0,COc1c(OC)cc(CC(=O)NC2CCC(=O)NC2=O)cc1,4
pos,val,2648,POS-C017909,COc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)nc1,[M+H]+,301504,301506,346.2489,25,60.0,COc1cnc(CC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,7
pos,val,2649,POS-C017925,COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,[M+H]+,186884,186886,303.17032,3,20.0,COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,4
pos,val,2650,POS-C017928,COc1ccc(CC(=O)Nc2cc(N3CCOCC3)ncn2)cc1OC,[M+H]+,226059,226061,359.17138,13,45.0,COc1ccc(CC(=O)Nc2cc(N3CCOCC3)ncn2)cc1OC,7
pos,val,2651,POS-C017938,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,[M+H]+,516123,516125,327.09102,28,30.0,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,4
pos,val,2652,POS-C017939,COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCC2(CCO2)CC1,[M+H]+,147637,147639,356.11623,52,60.0,COc1c(S(=O)(=O)N2CCC3(CCO3)CC2)cc(CC(=O)O)cc1,4
pos,val,2653,POS-C017945,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,[M+H]+,217490,217492,313.15467,113,20.0,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,7
pos,val,2654,POS-C017946,COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1,[M+H]+,98323,98325,308.11603,11,15.0,COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1,9
pos,val,2655,POS-C017947,COc1ccc(CC(C)(O)CNc2ncnc3c2ncn3C)cc1,[M+H]+,184732,184734,328.1768,30,20.0,COc1ccc(CC(C)(O)CNc2ncnc3c2ncn3C)cc1,7
pos,val,2656,POS-C017952,COc1ccc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1OC,[M+H]+,355956,355958,443.16352,82,60.0,COc1c(OC)cc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1,4
pos,val,2657,POS-C017962,COc1ccc(CCC(=O)N(Cc2ccco2)C2CCOCC2)cc1,[M+H]+,296082,296084,344.18563,27,30.0,COc1ccc(CCC(=O)N(Cc2ccco2)C2CCOCC2)cc1,7
pos,val,2658,POS-C017966,COc1ccc(CCC(=O)N2CCC(N3CCC(OC)C3)CC2)cc1,[M+H]+,300945,300947,347.23292,22,60.0,COc1ccc(CCC(=O)N2CCC(N3CCC(OC)C3)CC2)cc1,7
pos,val,2659,POS-C017970,COc1ccc(CCC(=O)N2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1,[M+H]+,366362,366364,421.20343,131,20.0,COc1ccc(CCC(=O)N2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1,7
pos,val,2660,POS-C017974,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1,[M+H]+,530412,530414,312.17065,11,20.0,COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1,4
pos,val,2661,POS-C017996,COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC,[M+H]+,205721,205723,377.07212,21,60.0,COc1c(OC)cc(CCC(=O)Nc2nc3c(cc(Cl)cc3)s2)cc1,4
pos,val,2662,POS-C018000,COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1,[M+H]+,340822,340824,367.20162,6,20.0,COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1,7
pos,val,2663,POS-C018010,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC,[M+H]+,549271,549273,442.21366,26,20.0,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,7
pos,val,2664,POS-C018015,COc1ccc(CCN2CCN(c3nc(C)cc(N(C)C)n3)CC2)cc1,[M+H]+,300350,300352,356.24449,34,60.0,COc1ccc(CCN2CCN(c3nc(C)cc(N(C)C)n3)CC2)cc1,7
pos,val,2665,POS-C018016,COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC,[M+H]+,291606,291608,406.13505,36,20.0,COc1c(OC)cc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1,4
pos,val,2666,POS-C018028,COc1ccc(CCNC(=O)CSc2nnc3n2CCN3c2ccccc2)cc1OC,[M+H]+,340082,340084,440.17509,8,45.0,COc1ccc(CCNC(=O)CSc2nnc3n2CCN3c2ccccc2)cc1OC,6
pos,val,2667,POS-C018041,COc1ccc(CCNC(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC,[M+H]+,316840,316842,418.15281,38,60.0,COc1ccc(CCNC(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC,7
pos,val,2668,POS-C018053,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,[M+H]+,482024,482026,387.11061,10,20.0,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,7
pos,val,2669,POS-C018058,COc1ccc(CCNC(=O)c2nnn(-c3ccc(Cl)cc3)n2)cc1OC,[M+H]+,209003,209005,388.11709,110,20.0,COc1ccc(CCNC(=O)c2nnn(-c3ccc(Cl)cc3)n2)cc1OC,4
pos,val,2670,POS-C018087,COc1ccc(CCc2cc(OC)cc(=O)o2)cc1,[M+H]+,94701,94703,261.11213,5,30.0,COc1ccc(CCc2cc(OC)cc(=O)o2)cc1,7
pos,val,2671,POS-C018103,COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1,[M+H]+,305520,305522,395.106,14,60.0,COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1,7
pos,val,2672,POS-C018108,COc1ccc(CN2C(=O)CS/C2=N\N=C(/C)c2ccc(OC(C)C)cc2)cc1,[M+H]+,339573,339575,412.16894,18,20.0,COc1ccc(CN2C(=O)CS/C2=N\N=C(/C)c2ccc(OC(C)C)cc2)cc1,7
pos,val,2673,POS-C018112,COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,[M+H]+,258953,258955,311.1754,12,20.0,COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,7
pos,val,2674,POS-C018117,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,[M+H]+,479804,479806,398.1686,9,20.0,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,7
pos,val,2675,POS-C018125,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,[M+H]+,393112,393114,469.22972,23,60.0,COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1,12
pos,val,2676,POS-C018127,COc1ccc(CN2CCN(Cc3ccncc3)CC2)c(OC)c1,[M+H]+,266928,266930,328.20195,45,20.0,COc1ccc(CN2CCN(Cc3ccncc3)CC2)c(OC)c1,12
pos,val,2677,POS-C018132,COc1ccc(CN2CCNCC2)c(OC)c1OC,[M+H]+,511466,511468,267.17032,22,20.0,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,23
pos,val,2678,POS-C018137,COc1ccc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cn1,[M+H]+,359593,359595,398.24382,72,20.0,COc1ncc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1,4
pos,val,2679,POS-C018141,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,[M+H]+,318528,318530,413.16419,111,20.0,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,7
pos,val,2680,POS-C018142,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,[M+H]+,482278,482280,306.14885,14,30.0,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,4
pos,val,2681,POS-C018145,COc1ccc(CNC(=O)N(Cc2ccco2)Cc2nn(C)c3c2CCC3)cc1,[M+H]+,341238,341240,395.20777,58,20.0,COc1ccc(CNC(=O)N(Cc2ccco2)Cc2nn(C)c3c2CCC3)cc1,7
pos,val,2682,POS-C018148,COc1ccc(CNC(=O)N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1OC,[M+H]+,320884,320886,424.20916,8,20.0,COc1ccc(CNC(=O)N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1OC,7
pos,val,2683,POS-C018151,COc1ccc(CNC(=O)N2CCCC(C)(OC)CC2)cc1OC(F)F,[M+H]+,234586,234588,373.19334,136,20.0,COc1c(OC(F)F)cc(CNC(=O)N2CCCC(C)(OC)CC2)cc1,7
pos,val,2684,POS-C018154,COc1ccc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1F,[M+H]+,186279,186281,336.1718,48,20.0,COc1c(F)cc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1,4
pos,val,2685,POS-C018158,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,[M+H]+,546013,546015,443.17475,25,60.0,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,7
pos,val,2686,POS-C018162,COc1ccc(CNC(=O)NC2CCC(c3ccccc3)CC2)cn1,[M+H]+,294807,294809,340.20195,30,60.0,COc1ncc(CNC(=O)NC2CCC(c3ccccc3)CC2)cc1,7
pos,val,2687,POS-C018170,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,[M+H]+,505451,505453,309.0652,16,60.0,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,4
pos,val,2688,POS-C018176,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,[M+H]+,517969,517971,319.12885,48,60.0,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,4
pos,val,2689,POS-C018196,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,[M+H]+,520157,520159,320.14272,14,15.0,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,12
pos,val,2690,POS-C018199,COc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1,[M+H]+,245873,245875,312.13943,40,60.0,COc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1,4
pos,val,2691,POS-C018200,COc1ccc(CNCc2cccc3ccccc23)cc1,[M+H]+,250554,250556,278.15394,17,20.0,COc1ccc(CNCc2cccc3ccccc23)cc1,4
pos,val,2692,POS-C018204,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,[M+H]+,512690,512692,304.08473,115,20.0,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,12
pos,val,2693,POS-C018216,COc1ccc(CS(=O)(=O)c2nnc3n2CCCCC3)cc1F,[M+H]+,98827,98829,340.11257,14,15.0,COc1c(F)cc(CS(=O)(=O)c2nnc3CCCCCn32)cc1,20
pos,val,2694,POS-C018217,COc1ccc(CSCC(=O)N/N=C/c2ccco2)cc1,[M+H]+,93528,93530,305.09544,13,15.0,COc1ccc(CSCC(=O)N/N=C/c2ccco2)cc1,4
pos,val,2695,POS-C018223,COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1,[M+H]+,409360,409362,581.29698,22,60.0,COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1,7
pos,val,2696,POS-C018225,COc1ccc(Cc2c(N)nc(-c3ccccc3)nc2N)cc1,[M+H]+,211487,211489,307.15534,14,20.0,COc1ccc(Cc2c(N)nc(-c3ccccc3)nc2N)cc1,7
pos,val,2697,POS-C018226,COc1ccc(Cc2c(N)nc(N3CCOCC3)nc2N)cc1,[M+H]+,146654,146656,316.1768,6,20.0,COc1ccc(Cc2c(N)nc(N3CCOCC3)nc2N)cc1,7
pos,val,2698,POS-C018231,COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl,[M+H]+,83261,83263,318.06399,31,20.0,COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl,6
pos,val,2699,POS-C018240,COc1ccc(Cc2nnc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)s2)cc1,[M+H]+,352518,352520,438.1482,11,30.0,COc1ccc(Cc2nnc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)s2)cc1,7
pos,val,2700,POS-C018241,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,[M+H]+,96896,96898,320.10634,17,45.0,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,7
pos,val,2701,POS-C018249,COc1ccc(Cl)c2sc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nc12,[M+H]+,141411,141413,402.07074,88,60.0,COc1ccc(Cl)c2sc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nc12,7
pos,val,2702,POS-C018271,COc1ccc(Cl)cc1C(=O)NC1CN(c2cnccn2)C1,[M+H]+,89533,89535,319.09563,41,60.0,COc1ccc(Cl)cc1C(=O)NC1CN(c2cnccn2)C1,7
pos,val,2703,POS-C018273,COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1,[M+H]+,244792,244794,377.10627,9,30.0,COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1,7
pos,val,2704,POS-C018277,COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21,[M+H]+,288849,288851,447.13645,12,45.0,COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21,4
pos,val,2705,POS-C018288,COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,[M+H]+,329940,329942,475.07251,12,20.0,COc1c(N(CC(=O)Nc2cc3c(cc2)OCO3)S(=O)(=O)c2ccccc2)cc(Cl)cc1,4
pos,val,2706,POS-C018299,COc1ccc(Cl)cc1NC(=O)COc1c(C)occc1=O,[M+H]+,87237,87239,324.06333,7,20.0,COc1ccc(Cl)cc1NC(=O)COc1c(C)occc1=O,3
pos,val,2707,POS-C018300,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,[M+H]+,205962,205964,421.07318,6,30.0,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,4
pos,val,2708,POS-C018305,COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1,[M+H]+,291747,291749,402.16913,59,20.0,COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1,4
pos,val,2709,POS-C018321,COc1ccc(Cl)cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,[M+H]+,226866,226868,407.15929,133,20.0,COc1c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Cl)cc1,4
pos,val,2710,POS-C018322,COc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(n1cc(C(C)(C)C)nn1)C2,[M+H]+,297571,297573,439.15652,12,60.0,COc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(n1cc(C(C)(C)C)nn1)C2,4
pos,val,2711,POS-C018333,COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1,[M+H]+,361742,361744,476.11201,6,20.0,COc1ccc(Cn2c(=O)c3c(nccc3)n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1,0
pos,val,2712,POS-C018335,COc1ccc(Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c32)cc1,[M+H]+,308783,308785,365.14958,10,20.0,COc1ccc(Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c32)cc1,7
pos,val,2713,POS-C018372,COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1,[M+H]+,335689,335691,447.12069,30,20.0,COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1,7
pos,val,2714,POS-C018389,COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,[M+H]+,339862,339864,492.12575,122,20.0,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)(C)CS2(=O)=O)cc1,4
pos,val,2715,POS-C018393,COc1ccc(N2C(=O)C(OC(C)=O)C2c2ccc(C)cc2)cc1,[M+H]+,250989,250991,326.13868,41,60.0,COc1ccc(N2C(=O)C(OC(C)=O)C2c2ccc(C)cc2)cc1,3
pos,val,2716,POS-C018401,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,[M+H]+,482965,482967,464.09445,19,60.0,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,4
pos,val,2717,POS-C018402,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1,[M+H]+,522478,522480,394.0107,49,20.0,COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1,4
pos,val,2718,POS-C018407,COc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,[M+H]+,213826,213828,326.14992,18,30.0,COc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,7
pos,val,2719,POS-C018415,COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1,[M+H]+,212250,212252,439.03217,20,45.0,COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1,4
pos,val,2720,POS-C018423,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Cc1cccc2ccccc12,[M+H]+,334263,334265,411.1373,11,20.0,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Cc1cccc2ccccc12,7
pos,val,2721,POS-C018424,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,[M+H]+,206171,206173,415.09339,8,60.0,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,7
pos,val,2722,POS-C018433,COc1ccc(N=Nc2c(N)n[nH]c2N)cc1,[M+H]+,2965,2967,233.11453,94,60.0,COc1ccc(N=Nc2c(N)[nH]nc2N)cc1,4
pos,val,2723,POS-C018434,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,[M+H]+,462223,462225,321.10005,21,30.0,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,7
pos,val,2724,POS-C018436,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,[M+H]+,292546,292548,373.15804,8,15.0,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,4
pos,val,2725,POS-C018438,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,[M+H]+,489456,489458,457.10956,77,15.0,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,4
pos,val,2726,POS-C018453,COc1ccc(NC(=O)C2CN(C)CCO2)c2cccnc12,[M+H]+,138452,138454,302.14992,150,20.0,COc1c2ncccc2c(NC(=O)C2CN(C)CCO2)cc1,4
pos,val,2727,POS-C018476,COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,[M+H]+,331942,331944,405.13797,25,30.0,COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,4
pos,val,2728,POS-C018487,COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1,[M+H]+,219223,219225,341.16082,57,20.0,COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1,7
pos,val,2729,POS-C018488,COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl,[M+H]+,335445,335447,427.15314,13,20.0,COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl,7
pos,val,2730,POS-C018490,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC,[M+H]+,323299,323301,418.19726,15,60.0,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC,7
pos,val,2731,POS-C018492,COc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)c(C)c1,[M+H]+,175804,175806,314.14992,13,15.0,COc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)c(C)c1,4
pos,val,2732,POS-C018493,COc1ccc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1OC,[M+H]+,260773,260775,431.1496,80,20.0,COc1c(OC)cc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1,4
pos,val,2733,POS-C018505,COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F,[M+H]+,170126,170128,365.11751,80,20.0,COc1c(F)cc(NC(=O)N2CCN(c3c(Cl)cncc3)CC2)cc1,4
pos,val,2734,POS-C018509,COc1ccc(NC(=O)NC(CC2CCOC2)c2ccccc2)cn1,[M+H]+,261986,261988,342.18122,77,60.0,COc1ncc(NC(=O)NC(CC2CCOC2)c2ccccc2)cc1,7
pos,val,2735,POS-C018510,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,[M+H]+,470492,470494,302.1863,71,30.0,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,7
pos,val,2736,POS-C018515,COc1ccc(NC(=O)NCC2CCCO2)c(C)n1,[M+H]+,50236,50238,266.14992,45,60.0,COc1nc(C)c(NC(=O)NCC2CCCO2)cc1,7
pos,val,2737,POS-C018517,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,[M+H]+,524778,524780,317.14958,30,60.0,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,7
pos,val,2738,POS-C018518,COc1ccc(NC(=O)NCCn2ncccc2=O)c(OC)c1,[M+H]+,101062,101064,319.14008,18,20.0,COc1ccc(NC(=O)NCCn2ncccc2=O)c(OC)c1,4
pos,val,2739,POS-C018527,COc1ccc(NC(=O)Nc2cnc(OC)nc2N2CCCC2)c(C)c1,[M+H]+,229546,229548,358.18737,125,60.0,COc1cc(C)c(NC(=O)Nc2cnc(OC)nc2N2CCCC2)cc1,7
pos,val,2740,POS-C018532,COc1ccc(NC(=O)[C@H]2CC2(C)C)cc1Cl,[M+H]+,44969,44971,254.09423,28,20.0,COc1c(Cl)cc(NC(=O)[C@H]2CC2(C)C)cc1,7
pos,val,2741,POS-C018549,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,[M+H]+,56299,56301,303.06433,10,45.0,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,7
pos,val,2742,POS-C018554,COc1ccc(NC(=O)c2cccn2-c2cccnc2)cc1OC,[M+H]+,207456,207458,324.13427,8,20.0,COc1ccc(NC(=O)c2cccn2-c2cccnc2)cc1OC,4
pos,val,2743,POS-C018557,COc1ccc(NC(=O)c2ccco2)cc1N1CCCCC1=O,[M+H]+,171710,171712,315.13393,140,20.0,COc1ccc(NC(=O)c2ccco2)cc1N1CCCCC1=O,7
pos,val,2744,POS-C018561,COc1ccc(NC(=O)c2cn(-c3cc(N4CCCC(C)C4)ncn3)cn2)c(OC)c1,[M+H]+,341415,341417,423.21391,97,20.0,COc1ccc(NC(=O)c2cn(-c3cc(N4CCCC(C)C4)ncn3)cn2)c(OC)c1,4
pos,val,2745,POS-C018574,COc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC,[M+H]+,61680,61682,323.05186,29,60.0,COc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC,4
pos,val,2746,POS-C018582,COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc(NC(=O)C(C)C)c1,[M+H]+,260425,260427,371.17138,29,20.0,COc1c(NC(=O)c2cc(NC(=O)C(C)C)ncc2)cc(NC(C)=O)cc1,7
pos,val,2747,POS-C018588,COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1,[M+H]+,318739,318741,445.15402,11,20.0,COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1,7
pos,val,2748,POS-C018594,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cn1,[M+H]+,90951,90953,334.0856,56,20.0,COc1ncc(NS(=O)(=O)c2cc3c(cc2)N(C)C(=O)C3)cc1,4
pos,val,2749,POS-C018600,COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl,[M+H]+,306229,306231,432.09433,13,45.0,COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl,7
pos,val,2750,POS-C018606,COc1ccc(Nc2nc(-c3ccoc3)cs2)c(OC)c1,[M+H]+,87992,87994,303.07979,41,45.0,COc1ccc(Nc2nc(-c3ccoc3)cs2)c(OC)c1,8
pos,val,2751,POS-C018610,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,[M+H]+,518353,518355,311.16148,20,60.0,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,4
pos,val,2752,POS-C018621,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1,[M+H]+,474835,474837,340.1768,16,30.0,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,7
pos,val,2753,POS-C018647,COc1ccc(OC)c(C(=O)N[C@@H]2CN3CCC2CC3)c1,[M+H]+,148296,148298,291.17032,52,60.0,COc1cc(C(=O)N[C@@H]2CN3CCC2CC3)c(OC)cc1,7
pos,val,2754,POS-C018654,COc1ccc(OC)c(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3onc(C)c32)c1,[M+H]+,375729,375731,433.1758,117,60.0,COc1cc(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3c2c(C)no3)c(OC)cc1,4
pos,val,2755,POS-C018669,COc1ccc(OC)c(COCC(O)CN2CCN(c3ccccc3OC)CC2)c1,[M+H]+,360077,360079,417.2384,27,20.0,COc1ccc(OC)c(COCC(O)CN2CCN(c3ccccc3OC)CC2)c1,7
pos,val,2756,POS-C018676,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,[M+H]+,466837,466839,313.11828,86,60.0,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,4
pos,val,2757,POS-C018678,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)c1,[M+H]+,318622,318624,397.18703,43,20.0,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)c1,7
pos,val,2758,POS-C018680,COc1ccc(OC)c(NC(=O)N2CCc3cn(CC(C)C)c4cccc(c34)C2)c1,[M+H]+,369381,369383,408.22817,41,60.0,COc1ccc(OC)c(NC(=O)N2CCc3cn(CC(C)C)c4cccc(c34)C2)c1,7
pos,val,2759,POS-C018684,COc1ccc(OC)c(NC(=O)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)c1,[M+H]+,365612,365614,437.17071,25,20.0,COc1ccc(OC)c(NC(=O)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)c1,4
pos,val,2760,POS-C018691,COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1,[M+H]+,106667,106669,305.16082,150,20.0,COc1cc(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c(OC)cc1,7
pos,val,2761,POS-C018700,COc1ccc(OC)c(S(=O)(=O)NCc2c(-c3ccccc3)nc3sc(C)nn23)c1,[M+H]+,283494,283496,445.09987,23,45.0,COc1ccc(OC)c(S(=O)(=O)NCc2c(-c3ccccc3)nc3sc(C)nn23)c1,7
pos,val,2762,POS-C018702,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,[M+H]+,218080,218082,377.11657,20,15.0,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,7
pos,val,2763,POS-C018704,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)cc12,[M+H]+,246784,246786,371.12376,150,20.0,COc1c2cc(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)[nH]c2c(OC)cc1,4
pos,val,2764,POS-C018707,COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12,[M+H]+,94342,94344,365.07366,36,20.0,COc1c2nc(SCc3csc(NC(C)=O)n3)[nH]c2c(OC)cc1,7
pos,val,2765,POS-C018710,COc1ccc(OC)c2c1CC[C@](NC(C)=O)(C(C)=O)C2,[M+H]+,147431,147433,292.15433,24,30.0,COc1ccc(OC)c2c1CC[C@](NC(C)=O)(C(C)=O)C2,7
pos,val,2766,POS-C018722,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,[M+H]+,534595,534597,312.15942,41,30.0,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,7
pos,val,2767,POS-C018723,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,[M+H]+,492657,492659,439.17984,144,20.0,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,7
pos,val,2768,POS-C018755,COc1ccc(Oc2ncccc2NC(C)=O)c(C(N)=O)c1,[M+H]+,90865,90867,302.11353,13,15.0,COc1cc(C(N)=O)c(Oc2c(NC(C)=O)cccn2)cc1,15
pos,val,2769,POS-C018772,COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(CC(C)C)nnc23)cc1,[M+H]+,316187,316189,426.15944,36,60.0,COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(CC(C)C)nnc23)cc1,7
pos,val,2770,POS-C018779,COc1ccc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1C(=O)O,[M+H]+,109836,109838,392.08322,91,20.0,COc1c(C(=O)O)cc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1,4
pos,val,2771,POS-C018780,COc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3CCCCC4)C2)cc1Cl,[M+H]+,266498,266500,425.14086,26,60.0,COc1c(Cl)cc(S(=O)(=O)N2CCCC(c3nnc4CCCCCn43)C2)cc1,3
pos,val,2772,POS-C018782,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC,[M+H]+,228792,228794,426.11519,48,60.0,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC,7
pos,val,2773,POS-C018785,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(C)(C)C,[M+H]+,196908,196910,326.17844,38,45.0,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(C)(C)C,7
pos,val,2774,POS-C018796,COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1,[M+H]+,74839,74841,314.10567,37,20.0,COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1,4
pos,val,2775,POS-C018803,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,[M+H]+,49147,49149,315.10092,60,20.0,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,4
pos,val,2776,POS-C018816,COc1ccc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1C,[M+H]+,106747,106749,337.13289,16,20.0,COc1c(C)cc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1,7
pos,val,2777,POS-C018819,COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,[M+H]+,211063,211065,375.10092,123,20.0,COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,4
pos,val,2778,POS-C018820,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,[M+H]+,352501,352503,438.1482,28,20.0,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,4
pos,val,2779,POS-C018839,COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O,[M+H]+,287286,287288,403.13222,62,20.0,COc1c(C(=O)NC2CCN(Cc3ccccc3)C2=O)cc(S(C)(=O)=O)cc1,4
pos,val,2780,POS-C018846,COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1,[M+H]+,384545,384547,461.19835,137,20.0,COc1ncc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C2CC2)cc1,7
pos,val,2781,POS-C018855,COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1,[M+H]+,147187,147189,276.15942,73,20.0,COc1c(OC2CCCC2)cc([C@@H]2CNC(=O)C2)cc1,4
pos,val,2782,POS-C018859,COc1ccc([C@@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC,[M+H]+,343869,343871,373.20095,12,20.0,COc1c(OC)cc([C@@H]2O[C@@H](c3cc(OC)c(OC)cc3)[C@@H](C)[C@@H]2C)cc1,4
pos,val,2783,POS-C018866,COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@H]4[C@@H]2NC[C@@H]4O)[C@H](O)[C@H]3O)cc1,[M+H]+,192078,192080,354.15473,150,20.0,COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@H]4[C@@H]2NC[C@@H]4O)[C@H](O)[C@H]3O)cc1,7
pos,val,2784,POS-C018870,COc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,[M+H]+,125179,125181,302.08454,31,20.0,COc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,4
pos,val,2785,POS-C018871,COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1,[M+H]+,35021,35023,328.99935,19,30.0,COc1nc(S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1,4
pos,val,2786,POS-C018873,COc1ccc2[nH]c(=O)c(CCC(=O)NCCCN3CCCC(C)C3)cc2c1,[M+H]+,345771,345773,386.24382,5,20.0,COc1cc2c(cc1)[nH]c(=O)c(CCC(=O)NCCCN1CCCC(C)C1)c2,7
pos,val,2787,POS-C018883,COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1,[M+H]+,328326,328328,325.13354,5,20.0,COc1cc2c(cc1)[nH]c1c2ccnc1-c1cccc2ccccc12,5
pos,val,2788,POS-C018890,COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1,[M+H]+,260183,260185,371.15362,28,45.0,COc1cc2c(cc1)[nH]cc2CC(=O)NC1CCN(c2nccs2)CC1,7
pos,val,2789,POS-C018891,COc1ccc2[nH]cc(CC(=O)O)c2c1,[M+H]+,12247,12249,206.08117,9,20.0,COc1cc2c(cc1)[nH]cc2CC(=O)O,4
pos,val,2790,POS-C018894,COc1ccc2[nH]cc(CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1,[M+H]+,375508,375510,385.19105,54,60.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)C(c1ccccc1)c1ccccc1,7
pos,val,2791,POS-C018904,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,[M+H]+,466736,466738,313.11828,128,30.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,4
pos,val,2792,POS-C018918,COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1,[M+H]+,128340,128342,313.12952,10,30.0,COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1,15
pos,val,2793,POS-C018922,COc1ccc2c(=O)cc(-c3ccc(Cl)cc3Cl)oc2c1,[M+H]+,115761,115763,321.00798,9,20.0,COc1ccc2c(=O)cc(-c3ccc(Cl)cc3Cl)oc2c1,4
pos,val,2794,POS-C018925,COc1ccc2c(=O)n(CC(=O)N3CCN(C(=O)C4CC4)CC3)cnc2c1,[M+H]+,260412,260414,371.17138,29,60.0,COc1cc2c(cc1)c(=O)n(CC(=O)N1CCN(C(=O)C3CC3)CC1)cn2,7
pos,val,2795,POS-C018929,COc1ccc2c(=O)n(CC3CCN(Cc4ccc(C#N)cc4F)CC3)cnc2c1,[M+H]+,352155,352157,407.18778,16,30.0,COc1ccc2c(=O)n(CC3CCN(Cc4ccc(C#N)cc4F)CC3)cnc2c1,4
pos,val,2796,POS-C018938,COc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1,[M+H]+,157562,157564,301.0626,40,20.0,COc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1,4
pos,val,2797,POS-C018939,COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC,[M+H]+,375883,375885,465.16563,150,20.0,COc1c(OC)c2c(cc1)c(C)c(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2,4
pos,val,2798,POS-C018944,COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C,[M+H]+,378688,378690,470.16318,40,60.0,COc1c(C)c2c(cc1)c(C)c(CCC(=O)N[C@H](CSCc1ccccc1)C(=O)O)c(=O)o2,7
pos,val,2799,POS-C018945,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,[M+H]+,491863,491865,419.17138,41,60.0,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,4
pos,val,2800,POS-C018964,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,[M+H]+,37173,37175,242.0924,18,20.0,COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1,7
pos,val,2801,POS-C018973,COc1ccc2c(c1)C1(CCN(C(=O)NCCc3ccccc3)C1)C(=O)N2C,[M+H]+,339551,339553,380.19687,10,20.0,COc1ccc2c(c1)C1(CCN(C(=O)NCCc3ccccc3)C1)C(=O)N2C,4
pos,val,2802,POS-C018976,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2,[M+H]+,524277,524279,318.1336,120,20.0,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,4
pos,val,2803,POS-C018980,COc1ccc2c(c1)CC(CN1C[C@@H](O)[C@@H](O)C1)O2,[M+H]+,74635,74637,266.13868,19,20.0,COc1cc2c(cc1)OC(CN1C[C@@H](O)[C@@H](O)C1)C2,7
pos,val,2804,POS-C018983,COc1ccc2c(c1)CCCN2C(=O)Nc1ccc(Cl)cc1,[M+H]+,166184,166186,317.10513,47,20.0,COc1ccc2c(c1)CCCN2C(=O)Nc1ccc(Cl)cc1,4
pos,val,2805,POS-C018986,COc1ccc2c(c1)CCN(C(=O)Nc1ccc3c(n1)CCC3)CC2,[M+H]+,289471,289473,338.1863,4,20.0,COc1cc2c(cc1)CCN(C(=O)Nc1nc3c(cc1)CCC3)CC2,7
pos,val,2806,POS-C018987,COc1ccc2c(c1)CCN2C(=O)C(C)(C)c1cccnc1,[M+H]+,217038,217040,297.15975,95,20.0,COc1cc2c(cc1)N(C(=O)C(C)(C)c1cnccc1)CC2,7
pos,val,2807,POS-C018991,COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1,[M+H]+,166035,166037,322.076,115,20.0,COc1cc2c(cc1)C(c1cc(Cl)c(Cl)cc1)CN(C)C2,7
pos,val,2808,POS-C018993,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2,[M+H]+,368987,368989,437.21833,20,20.0,COc1cc2c(cc1)OC[C@@H](C(=O)Nc1c(OCCN(C)C)cc(-c3c[nH]nc3)cc1)C2,7
pos,val,2809,POS-C018996,COc1ccc2c(c1)N(C(C)=O)C(C)(C)c1ssc(=S)c1-2,[M+H]+,91532,91534,338.03377,13,20.0,COc1cc2c(cc1)-c1c(ssc1=S)C(C)(C)N2C(C)=O,4
pos,val,2810,POS-C019001,COc1ccc2c(c1)NC(C(=O)O)CC2,[M+H]+,14980,14982,208.09682,51,60.0,COc1cc2c(cc1)CCC(C(=O)O)N2,4
pos,val,2811,POS-C019015,COc1ccc2c(c1)c(C(=O)O)c(C)n2C,[M+H]+,25858,25860,220.09682,41,60.0,COc1cc2c(cc1)n(C)c(C)c2C(=O)O,7
pos,val,2812,POS-C019016,COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C,[M+H]+,385402,385404,443.20777,6,20.0,COc1cc2c(cc1)n(CCCN(C)C)cc2C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O,7
pos,val,2813,POS-C019021,COc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,[M+H]+,367350,367352,419.20777,19,20.0,COc1cc2c(cc1)n(C)c(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)c2,4
pos,val,2814,POS-C019025,COc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12,[M+H]+,115870,115872,360.02042,27,30.0,COc1cc2c(cc1)n1c(=O)n(-c3cc(Cl)ccc3)c(=O)nc1s2,4
pos,val,2815,POS-C019026,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,[M+H]+,156949,156951,325.06414,8,60.0,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,4
pos,val,2816,POS-C019027,COc1ccc2c(c1Cl)C(NC1CCN(C(C)=O)CC1)CCC2,[M+H]+,232651,232653,337.16773,16,15.0,COc1c(Cl)c2c(cc1)CCCC2NC1CCN(C(C)=O)CC1,4
pos,val,2817,POS-C019037,COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3,[M+H]+,316698,316700,370.1649,41,45.0,COc1c(OC)c2c(cc1)CC(=O)c1cc3c(cc1CCN(C)C2)OCO3,7
pos,val,2818,POS-C019039,COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,[M+H]+,410221,410223,508.21185,44,60.0,COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C(=O)O)C2,3
pos,val,2819,POS-C019042,COc1ccc2c(ccn2CC(=O)O)c1,[M+H]+,12172,12174,206.08117,31,20.0,COc1cc2c(cc1)n(CC(=O)O)cc2,3
pos,val,2820,POS-C019050,COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3,[M+H]+,132964,132966,304.11795,73,60.0,COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3,4
pos,val,2821,POS-C019054,COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2,[M+H]+,191829,191831,290.17507,15,30.0,COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2,7
pos,val,2822,POS-C019067,COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)CC3)[nH]c2c1,[M+H]+,399242,399244,489.24963,27,20.0,COc1cc2c(cc1)cc(C(=O)N1CCC(CC(=O)NCCc3c[nH]c4c3cc(OC)cc4)CC1)[nH]2,7
pos,val,2823,POS-C019068,COc1ccc2cc(C(=O)N3CCC(O)(Cc4ccncc4)CC3)c(C)nc2c1,[M+H]+,354816,354818,392.19687,41,60.0,COc1cc2nc(C)c(C(=O)N3CCC(O)(Cc4ccncc4)CC3)cc2cc1,7
pos,val,2824,POS-C019070,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,[M+H]+,320698,320700,412.19793,51,20.0,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,7
pos,val,2825,POS-C019074,COc1ccc2cc(C(=O)O)c(C)nc2c1,[M+H]+,23180,23182,218.08117,12,20.0,COc1cc2nc(C)c(C(=O)O)cc2cc1,7
pos,val,2826,POS-C019081,COc1ccc2cc(C3SCC(=O)N3c3ccc(F)cc3F)ccc2c1,[M+H]+,274491,274493,372.08643,3,30.0,COc1cc2c(cc1)cc(C1SCC(=O)N1c1c(F)cc(F)cc1)cc2,3
pos,val,2827,POS-C019082,COc1ccc2cc(N(C)C(=O)C3=NOC4C(O)C=CC(O)C4(O)C3)c(=O)oc2c1OC,[M+H]+,313369,313371,447.13981,150,20.0,COc1c(OC)c2c(cc1)cc(N(C)C(=O)C1=NOC3C(O)C=CC(O)C3(O)C1)c(=O)o2,7
pos,val,2828,POS-C019084,COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,[M+H]+,349109,349111,410.13983,20,20.0,COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2,4
pos,val,2829,POS-C019085,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,[M+H]+,469825,469827,320.13149,25,30.0,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,7
pos,val,2830,POS-C019099,COc1ccc2ccc(=O)oc2c1C[C@@H]1OC1(C)C,[M+H]+,94729,94731,261.11213,49,20.0,COc1ccc2ccc(=O)oc2c1C[C@@H]1OC1(C)C,4
pos,val,2831,POS-C019108,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,[M+H]+,356266,356268,423.20268,6,20.0,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,7
pos,val,2832,POS-C019120,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,[M+H]+,353807,353809,437.16419,150,20.0,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,4
pos,val,2833,POS-C019129,COc1ccc2nc(C(=O)NCc3cc(F)ccc3F)cn2n1,[M+H]+,83515,83517,319.10011,52,20.0,COc1ccc2nc(C(=O)NCc3cc(F)ccc3F)cn2n1,7
pos,val,2834,POS-C019147,COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1,[M+H]+,82889,82891,314.04163,56,20.0,COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1,5
pos,val,2835,POS-C019156,COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1,[M+H]+,217082,217084,329.13182,86,20.0,COc1cc2c(cc1)nc1ccc(OC)cc1c2SCCCN,4
pos,val,2836,POS-C019172,COc1ccc2nccc(N3CC(Cn4cc(Br)cn4)C3)c2c1,[M+H]+,165970,165972,373.06585,121,20.0,COc1ccc2nccc(N3CC(Cn4cc(Br)cn4)C3)c2c1,7
pos,val,2837,POS-C019174,COc1ccc2nnc(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2n1,[M+H]+,235574,235576,391.20883,29,15.0,COc1nn2c(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nnc2cc1,4
pos,val,2838,POS-C019180,COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1,[M+H]+,121169,121171,315.07979,23,30.0,COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1,4
pos,val,2839,POS-C019201,COc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCCO3)c1,[M+H]+,202208,202210,354.10845,138,20.0,COc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCCO3)c1,4
pos,val,2840,POS-C019203,COc1cccc(-c2c[nH]cc2C(=O)O)c1,[M+H]+,23215,23217,218.08117,44,60.0,COc1cccc(-c2c[nH]cc2C(=O)O)c1,3
pos,val,2841,POS-C019207,COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,[M+H]+,119697,119699,268.09682,40,60.0,COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,7
pos,val,2842,POS-C019211,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1,[M+H]+,541775,541777,447.17508,95,60.0,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,7
pos,val,2843,POS-C019222,COc1cccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)c1,[M+H]+,247258,247260,351.14517,4,20.0,COc1cccc(-c2cc(NCc3cc4c(cc3)OCO4)nc(N)n2)c1,7
pos,val,2844,POS-C019223,COc1cccc(-c2cc3c(=O)n(Cc4ccccc4OC(F)(F)F)ccn3n2)c1,[M+H]+,303438,303440,416.12165,60,20.0,COc1cccc(-c2cc3c(=O)n(Cc4ccccc4OC(F)(F)F)ccn3n2)c1,7
pos,val,2845,POS-C019224,COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1,[M+H]+,240287,240289,318.1237,4,20.0,COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1,7
pos,val,2846,POS-C019225,COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1,[M+H]+,239637,239639,343.13018,5,20.0,COc1cccc(-c2nn3c(N)c(C#N)c(-c4cnccc4)nc3c2)c1,4
pos,val,2847,POS-C019236,COc1cccc(-c2cn3nc(-c4cccs4)sc3n2)c1,[M+H]+,82876,82878,314.04163,19,60.0,COc1cccc(-c2cn3nc(-c4cccs4)sc3n2)c1,4
pos,val,2848,POS-C019244,COc1cccc(-c2nc(C)c(C(=O)O)s2)c1,[M+H]+,23272,23274,250.05324,150,20.0,COc1cccc(-c2nc(C)c(C(=O)O)s2)c1,7
pos,val,2849,POS-C019245,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,[M+H]+,264554,264556,393.14787,111,20.0,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,7
pos,val,2850,POS-C019261,COc1cccc(-c2oc3ccccc3c(=O)c2O)c1,[M+H]+,117882,117884,269.08083,25,20.0,COc1cccc(-c2c(O)c(=O)c3ccccc3o2)c1,4
pos,val,2851,POS-C019266,COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1,[M+H]+,206114,206116,351.13149,87,20.0,COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2c(C)cc(C)cc2)c1,4
pos,val,2852,POS-C019269,COc1cccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)c1OC,[M+H]+,338971,338973,434.16412,43,60.0,COc1cccc(/C=N/NC(=O)C2CCN(Cc3c(Cl)cc(F)cc3)CC2)c1OC,7
pos,val,2853,POS-C019283,COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1,[M+H]+,373993,373995,445.16704,62,20.0,COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1,7
pos,val,2854,POS-C019286,COc1cccc(C(=O)N2CCC3(C2)NCc2ccccc2N=C3NC(C)(C)C)c1OC,[M+H]+,381180,381182,437.25472,11,30.0,COc1cccc(C(=O)N2CCC3(C2)NCc2ccccc2N=C3NC(C)(C)C)c1OC,7
pos,val,2855,POS-C019291,COc1cccc(C(=O)N2CCN(C(C)c3nc(C)no3)CC2)c1,[M+H]+,188515,188517,331.17647,40,60.0,COc1cccc(C(=O)N2CCN(C(C)c3nc(C)no3)CC2)c1,7
pos,val,2856,POS-C019292,COc1cccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)c1OC,[M+H]+,313889,313891,411.14854,24,20.0,COc1cccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)c1OC,7
pos,val,2857,POS-C019294,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,[M+H]+,519557,519559,301.1659,39,20.0,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,12
pos,val,2858,POS-C019307,COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,[M+H]+,363714,363716,371.1754,72,20.0,COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,4
pos,val,2859,POS-C019316,COc1cccc(C(=O)NCCc2csc(-c3ccccc3)n2)c1,[M+H]+,246112,246114,339.11617,47,60.0,COc1cccc(C(=O)NCCc2csc(-c3ccccc3)n2)c1,7
pos,val,2860,POS-C019318,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,[M+H]+,168966,168968,324.1455,17,60.0,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,11
pos,val,2861,POS-C019324,COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1,[M+H]+,252557,252559,325.15467,90,20.0,COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1,4
pos,val,2862,POS-C019329,COc1cccc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1OC,[M+H]+,169023,169025,340.14042,52,15.0,COc1cccc(C(=O)Nc2cc(-n3cnnn3)c(C)cc2)c1OC,4
pos,val,2863,POS-C019331,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,[M+H]+,487799,487801,353.18597,19,45.0,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,7
pos,val,2864,POS-C019333,COc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)c1OC,[M+H]+,351110,351112,423.1373,28,60.0,COc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)c1OC,7
pos,val,2865,POS-C019355,COc1cccc(C(O)C(=O)N2CCn3cnnc3C2)c1,[M+H]+,67249,67251,289.12952,131,60.0,COc1cccc(C(O)C(=O)N2CCn3cnnc3C2)c1,7
pos,val,2866,POS-C019361,COc1cccc(C2=NC(C)(C)CO2)c1I,[M+H]+,26679,26681,332.0142,62,45.0,COc1cccc(C2=NC(C)(C)CO2)c1I,7
pos,val,2867,POS-C019379,COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC,[M+H]+,243775,243777,368.10634,89,60.0,COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC,4
pos,val,2868,POS-C019388,COc1cccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,[M+H]+,217035,217037,297.15975,39,60.0,COc1cccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,4
pos,val,2869,POS-C019394,COc1cccc(CC(NC(=O)C2CCCN(C(=O)N3CCCC3)C2)C2CC2)c1,[M+H]+,360591,360593,400.25947,12,60.0,COc1cccc(CC(NC(=O)C2CCCN(C(=O)N3CCCC3)C2)C2CC2)c1,7
pos,val,2870,POS-C019398,COc1cccc(CC2CCN(C(=O)c3nccnc3C(N)=O)CC2)c1,[M+H]+,260268,260270,355.17647,11,15.0,COc1cccc(CC2CCN(C(=O)c3nccnc3C(N)=O)CC2)c1,4
pos,val,2871,POS-C019400,COc1cccc(CCC(=O)N(C)CC2CCCO2)c1,[M+H]+,151908,151910,278.17507,33,60.0,COc1cccc(CCC(=O)N(C)CC2CCCO2)c1,7
pos,val,2872,POS-C019407,COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1,[M+H]+,350000,350002,420.13764,20,60.0,COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1,7
pos,val,2873,POS-C019418,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,[M+H]+,514805,514807,343.13222,69,20.0,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,4
pos,val,2874,POS-C019449,COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1,[M+H]+,254285,254287,401.1278,150,20.0,COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1,4
pos,val,2875,POS-C019452,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,[M+H]+,540413,540415,383.219,7,20.0,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,6
pos,val,2876,POS-C019453,COc1cccc(CNC(=O)NC2CC3CCC2O3)c1,[M+H]+,105857,105859,277.15467,61,20.0,COc1cccc(CNC(=O)NC2CC3CCC2O3)c1,4
pos,val,2877,POS-C019455,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,[M+H]+,469493,469495,329.16082,7,20.0,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,7
pos,val,2878,POS-C019458,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,[M+H]+,526749,526751,307.20162,7,60.0,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,7
pos,val,2879,POS-C019459,COc1cccc(CNC2CC2)c1OCc1ccccc1F,[M+H]+,530183,530185,302.15508,26,15.0,COc1cccc(CNC2CC2)c1OCc1ccccc1F,7
pos,val,2880,POS-C019469,COc1cccc(CSc2nc3c(cc2C#N)CCCC3)c1,[M+H]+,211136,211138,311.12126,36,20.0,COc1cccc(CSc2nc3c(cc2C#N)CCCC3)c1,4
pos,val,2881,POS-C019472,COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1,[M+H]+,391017,391019,486.1482,15,15.0,COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1,7
pos,val,2882,POS-C019473,COc1cccc(Cn2cccc(NC(=O)C3CC=CC3)c2=O)n1,[M+H]+,213616,213618,326.14992,17,30.0,COc1cccc(Cn2cccc(NC(=O)C3CC=CC3)c2=O)n1,4
pos,val,2883,POS-C019481,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,[M+H]+,249637,249639,386.1169,38,60.0,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,4
pos,val,2884,POS-C019483,COc1cccc(N2CC(C(=O)NCc3cc(-c4ccco4)n(C)n3)CC2=O)c1,[M+H]+,313951,313953,395.17138,116,20.0,COc1cccc(N2CC(C(=O)NCc3cc(-c4ccco4)n(C)n3)CC2=O)c1,4
pos,val,2885,POS-C019484,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,[M+H]+,246736,246738,355.12885,14,30.0,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,4
pos,val,2886,POS-C019487,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,[M+H]+,533788,533790,354.14483,75,20.0,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,4
pos,val,2887,POS-C019489,COc1cccc(N2CCCC(Nc3ncnc4c3cnn4C)C2)c1,[M+H]+,226237,226239,339.19279,94,60.0,COc1cccc(N2CCCC(Nc3c4cnn(C)c4ncn3)C2)c1,7
pos,val,2888,POS-C019495,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,[M+H]+,542497,542499,378.19245,150,20.0,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,7
pos,val,2889,POS-C019498,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,[M+H]+,464477,464479,325.15804,40,20.0,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,4
pos,val,2890,POS-C019499,COc1cccc(N2CCN(Cc3csc(C4CC4)n3)CC2)c1,[M+H]+,228862,228864,330.16346,27,60.0,COc1cccc(N2CCN(Cc3csc(C4CC4)n3)CC2)c1,8
pos,val,2891,POS-C019500,COc1cccc(N2CCN(S(=O)(=O)CCCOc3ccc4c(c3)OCO4)CC2)c1,[M+H]+,321834,321836,435.15843,103,20.0,COc1cccc(N2CCN(S(=O)(=O)CCCOc3ccc4c(c3)OCO4)CC2)c1,7
pos,val,2892,POS-C019502,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)cs3)CC2)c1,[M+H]+,245249,245251,474.07636,80,20.0,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)cs3)CC2)c1,4
pos,val,2893,POS-C019504,COc1cccc(N2CCN(c3cc(SCC(=O)NCC4CCCO4)ncn3)CC2)c1,[M+H]+,344718,344720,444.20639,35,20.0,COc1cccc(N2CCN(c3cc(SCC(=O)NCC4CCCO4)ncn3)CC2)c1,6
pos,val,2894,POS-C019512,COc1cccc(N=c2oc3cc(O)ccc3cc2-c2nc3ccccc3[nH]2)c1,[M+H]+,347943,347945,384.13427,5,60.0,COc1cccc(N=c2oc3c(ccc(O)c3)cc2-c2nc3ccccc3[nH]2)c1,3
pos,val,2895,POS-C019516,COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1,[M+H]+,351562,351564,447.15977,38,60.0,COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1,4
pos,val,2896,POS-C019517,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,[M+H]+,479404,479406,386.13783,8,30.0,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,4
pos,val,2897,POS-C019524,COc1cccc(NC(=O)N2CCC(Oc3cnc4ccccc4n3)C2)c1OC,[M+H]+,313965,313967,395.17138,43,20.0,COc1cccc(NC(=O)N2CCC(Oc3cnc4ccccc4n3)C2)c1OC,7
pos,val,2898,POS-C019548,COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1,[M+H]+,159745,159747,327.07979,6,20.0,COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1,2
pos,val,2899,POS-C019552,COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,[M+H]+,149673,149675,319.15871,48,60.0,COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,7
pos,val,2900,POS-C019553,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,[M+H]+,472248,472250,434.036,46,20.0,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,15
pos,val,2901,POS-C019555,COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1,[M+H]+,336053,336055,394.15837,27,20.0,COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1,7
pos,val,2902,POS-C019560,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1,[M+H]+,487865,487867,377.20844,97,60.0,COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1,5
pos,val,2903,POS-C019571,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cn1,[M+H]+,86642,86644,396.0012,8,15.0,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cn1,4
pos,val,2904,POS-C019572,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,[M+H]+,482004,482006,455.09546,150,20.0,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,4
pos,val,2905,POS-C019578,COc1cccc(OC)c1C(=O)NCc1cccnc1N1CCC(C(N)=O)CC1,[M+H]+,322135,322137,399.20268,27,20.0,COc1c(C(=O)NCc2c(N3CCC(C(N)=O)CC3)nccc2)c(OC)ccc1,7
pos,val,2906,POS-C019583,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1,[M+H]+,207567,207569,356.10634,9,20.0,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1,7
pos,val,2907,POS-C019616,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,[M+H]+,343006,343008,374.2126,150,20.0,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,7
pos,val,2908,POS-C019619,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,[M+H]+,527698,527700,310.10738,5,20.0,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,5
pos,val,2909,POS-C019650,COc1cccc2c1CN(C(=O)C(C)n1ccc(C(F)(F)F)n1)CC2,[M+H]+,170804,170806,354.14239,75,60.0,COc1cccc2c1CN(C(=O)C(C)n1ccc(C(F)(F)F)n1)CC2,7
pos,val,2910,POS-C019651,COc1cccc2c1CN(C(=O)NC1CCN(CC(=O)N(C)C)CC1)C2,[M+H]+,271434,271436,361.22342,5,60.0,COc1cccc2c1CN(C(=O)NC1CCN(CC(=O)N(C)C)CC1)C2,7
pos,val,2911,POS-C019668,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,[M+H]+,478356,478358,388.10586,19,20.0,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,4
pos,val,2912,POS-C019675,COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12,[M+H]+,215842,215844,330.1336,41,60.0,COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12,4
pos,val,2913,POS-C019678,COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12,[M+H]+,296713,296715,391.1686,6,30.0,COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12,7
pos,val,2914,POS-C019707,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,[M+H]+,528861,528863,320.15059,10,15.0,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,7
pos,val,2915,POS-C019733,COc1ccccc1-c1ccc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)nn1,[M+H]+,248630,248632,421.15943,20,45.0,COc1ccccc1-c1nnc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)cc1,7
pos,val,2916,POS-C019738,COc1ccccc1-c1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1,[M+H]+,353738,353740,421.16927,135,20.0,COc1ccccc1-c1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1,2
pos,val,2917,POS-C019741,COc1ccccc1-c1cn(Cc2nnnn2C)nn1,[M+H]+,25715,25717,272.12543,66,60.0,COc1ccccc1-c1cn(Cc2nnnn2C)nn1,4
pos,val,2918,POS-C019743,COc1ccccc1-c1coc2cc(OC(C)=O)ccc2c1=O,[M+H]+,201104,201106,311.0914,36,60.0,COc1ccccc1-c1coc2c(ccc(OC(C)=O)c2)c1=O,15
pos,val,2919,POS-C019744,COc1ccccc1-c1csc(C2CCN(C(=O)c3cn4ccccc4n3)CC2)n1,[M+H]+,351188,351190,419.15362,36,60.0,COc1ccccc1-c1csc(C2CCN(C(=O)c3cn4ccccc4n3)CC2)n1,7
pos,val,2920,POS-C019755,COc1ccccc1-c1nc(SC)n[nH]1,[M+H]+,1580,1582,222.06956,34,60.0,COc1ccccc1-c1nc(SC)n[nH]1,15
pos,val,2921,POS-C019756,COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1,[M+H]+,364990,364992,478.15435,7,30.0,COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1,4
pos,val,2922,POS-C019788,COc1ccccc1-n1nnc(C(=O)N2CC=C(c3ccccc3)CC2)c1-c1ccccn1,[M+H]+,383925,383927,438.19245,55,60.0,COc1ccccc1-n1nnc(C(=O)N2CC=C(c3ccccc3)CC2)c1-c1ccccn1,7
pos,val,2923,POS-C019791,COc1ccccc1-n1nnnc1SCC(=O)NC(C)(C)C,[M+H]+,74161,74163,322.13322,43,20.0,COc1ccccc1-n1nnnc1SCC(=O)NC(C)(C)C,7
pos,val,2924,POS-C019797,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,[M+H]+,539220,539222,372.1718,26,20.0,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,4
pos,val,2925,POS-C019801,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,[M+H]+,482794,482796,352.16557,12,20.0,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,7
pos,val,2926,POS-C019806,COc1ccccc1C(=O)N1CCOCC1CC(=O)O,[M+H]+,70535,70537,280.11795,35,60.0,COc1ccccc1C(=O)N1CCOCC1CC(=O)O,4
pos,val,2927,POS-C019808,COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21,[M+H]+,210081,210083,327.11617,20,30.0,COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21,7
pos,val,2928,POS-C019811,COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,[M+H]+,374225,374227,384.15942,49,15.0,COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,4
pos,val,2929,POS-C019817,COc1ccccc1C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1,[M+H]+,321430,321432,372.20818,17,20.0,COc1ccccc1C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1,4
pos,val,2930,POS-C019819,COc1ccccc1C(=O)NCC1(c2ccsc2)CCCC1,[M+H]+,222719,222721,316.13658,12,30.0,COc1ccccc1C(=O)NCC1(c2ccsc2)CCCC1,7
pos,val,2931,POS-C019851,COc1ccccc1C(CNS(=O)(=O)c1ccc2c(c1)OCO2)N1CCCCC1,[M+H]+,321825,321827,419.16352,6,20.0,COc1ccccc1C(CNS(=O)(=O)c1cc2c(cc1)OCO2)N1CCCCC1,7
pos,val,2932,POS-C019854,COc1ccccc1C(NC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1,[M+H]+,339462,339464,380.19687,41,60.0,COc1ccccc1C(NC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1,4
pos,val,2933,POS-C019856,COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1,[M+H]+,143690,143692,317.16082,125,30.0,COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1,15
pos,val,2934,POS-C019868,COc1ccccc1C1(CNC(=O)C2CN(C)C(=O)c3ccccc32)CC1,[M+H]+,337548,337550,365.18597,24,20.0,COc1ccccc1C1(CNC(=O)C2CN(C)C(=O)c3ccccc32)CC1,7
pos,val,2935,POS-C019869,COc1ccccc1C1(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)CC1,[M+H]+,261300,261302,375.15823,40,30.0,COc1ccccc1C1(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)CC1,7
pos,val,2936,POS-C019888,COc1ccccc1CC(=O)N1CCCC(COc2cccc(C)n2)C1,[M+H]+,321722,321724,355.20162,8,20.0,COc1ccccc1CC(=O)N1CCCC(COc2cccc(C)n2)C1,7
pos,val,2937,POS-C019889,COc1ccccc1CC(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1,[M+H]+,366831,366833,444.21425,6,20.0,COc1ccccc1CC(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1,4
pos,val,2938,POS-C019892,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,[M+H]+,548603,548605,449.13749,23,45.0,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,7
pos,val,2939,POS-C019902,COc1ccccc1CC1CCCN1C(=O)C1CCN(C)C(=O)C1,[M+H]+,268341,268343,331.20162,22,30.0,COc1ccccc1CC1CCCN1C(=O)C1CCN(C)C(=O)C1,7
pos,val,2940,POS-C019907,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,[M+H]+,519523,519525,301.1659,16,20.0,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,7
pos,val,2941,POS-C019908,COc1ccccc1CCC(=O)NCc1nnc2n1CCOCC2,[M+H]+,188482,188484,331.17647,88,60.0,COc1ccccc1CCC(=O)NCc1nnc2CCOCCn21,7
pos,val,2942,POS-C019922,COc1ccccc1CCNc1cc(-n2cc(C)cn2)ncn1,[M+H]+,177053,177055,310.16624,15,60.0,COc1ccccc1CCNc1cc(-n2cc(C)cn2)ncn1,7
pos,val,2943,POS-C019925,COc1ccccc1CN(CC1CCCO1)C(=O)c1c2c(nn1C)CCCC2,[M+H]+,344290,344292,384.22817,28,20.0,COc1ccccc1CN(CC1CCCO1)C(=O)c1c2CCCCc2nn1C,7
pos,val,2944,POS-C019933,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1,[M+H]+,299512,299514,421.1904,41,20.0,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1,7
pos,val,2945,POS-C019936,COc1ccccc1CNC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2,[M+H]+,353815,353817,437.16419,14,15.0,COc1ccccc1CNC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2,4
pos,val,2946,POS-C019943,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,[M+H]+,517879,517881,303.13393,29,45.0,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,7
pos,val,2947,POS-C019951,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,[M+H]+,278363,278365,427.08931,44,60.0,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,7
pos,val,2948,POS-C019972,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,[M+H]+,536095,536097,315.2067,150,20.0,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,7
pos,val,2949,POS-C019974,COc1ccccc1N1CCC(NC(=O)Cc2ccccc2F)CC1,[M+H]+,289004,289006,343.18163,18,45.0,COc1ccccc1N1CCC(NC(=O)Cc2ccccc2F)CC1,7
pos,val,2950,POS-C019987,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,[M+H]+,338097,338099,409.16927,44,30.0,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,7
pos,val,2951,POS-C019991,COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1,[M+H]+,376833,376835,444.20302,9,20.0,COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1,7
pos,val,2952,POS-C019996,COc1ccccc1N1CCN(C(=O)c2nc(C(C)C)oc2C)CC1,[M+H]+,267197,267199,344.19687,11,20.0,COc1ccccc1N1CCN(C(=O)c2nc(C(C)C)oc2C)CC1,7
pos,val,2953,POS-C019999,COc1ccccc1N1CCN(C(C(=O)O)C2CC2)CC1,[M+H]+,148247,148249,291.17032,150,30.0,COc1ccccc1N1CCN(C(C(=O)O)C2CC2)CC1,4
pos,val,2954,POS-C020017,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,[M+H]+,552463,552465,492.24277,26,60.0,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,6
pos,val,2955,POS-C020021,COc1ccccc1N1CCN(c2cnc3ccccc3n2)CC1,[M+H]+,253792,253794,321.17099,14,30.0,COc1ccccc1N1CCN(c2cnc3ccccc3n2)CC1,7
pos,val,2956,POS-C020031,COc1ccccc1NC(=O)C(C)n1cnc2ccccc2c1=O,[M+H]+,207412,207414,324.13427,39,60.0,COc1ccccc1NC(=O)C(C)n1cnc2ccccc2c1=O,7
pos,val,2957,POS-C020032,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,[M+H]+,473979,473981,370.13322,64,60.0,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,7
pos,val,2958,POS-C020035,COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O,[M+H]+,363072,363074,432.13764,65,60.0,COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O,7
pos,val,2959,POS-C020036,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,[M+H]+,466655,466657,329.09544,39,20.0,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,4
pos,val,2960,POS-C020040,COc1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1,[M+H]+,378887,378889,449.20057,38,20.0,COc1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1,4
pos,val,2961,POS-C020043,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,[M+H]+,467024,467026,309.1346,53,30.0,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,7
pos,val,2962,POS-C020044,COc1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O,[M+H]+,240343,240345,398.06276,150,20.0,COc1ccccc1NC(=O)Cn1cnc2c(c(-c3cccs3)cs2)c1=O,4
pos,val,2963,POS-C020046,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2F)n1,[M+H]+,120847,120849,328.12043,26,30.0,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2F)n1,4
pos,val,2964,POS-C020052,COc1ccccc1NC(=O)NCCc1ccc2c(c1)CCCN2C,[M+H]+,295048,295050,340.20195,7,20.0,COc1ccccc1NC(=O)NCCc1ccc2c(c1)CCCN2C,7
pos,val,2965,POS-C020056,COc1ccccc1NC(=O)c1ccc(Cn2nnc3ccccc32)cc1,[M+H]+,305691,305693,359.15025,37,30.0,COc1ccccc1NC(=O)c1ccc(Cn2nnc3ccccc32)cc1,7
pos,val,2966,POS-C020060,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,[M+H]+,466140,466142,310.11862,24,60.0,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,4
pos,val,2967,POS-C020061,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,[M+H]+,90647,90649,302.09577,81,20.0,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,4
pos,val,2968,POS-C020063,COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC,[M+H]+,252650,252652,325.15467,83,60.0,COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC,4
pos,val,2969,POS-C020084,COc1ccccc1OCC(=O)NCc1ccc(-c2ccco2)o1,[M+H]+,208509,208511,328.11795,17,60.0,COc1ccccc1OCC(=O)NCc1ccc(-c2ccco2)o1,4
pos,val,2970,POS-C020092,COc1ccccc1OCCCn1c(=O)oc2ccc(C)cc21,[M+H]+,215674,215676,314.13868,6,15.0,COc1ccccc1OCCCn1c(=O)oc2ccc(C)cc21,4
pos,val,2971,POS-C020093,COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12,[M+H]+,282603,282605,353.14958,96,20.0,COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12,7
pos,val,2972,POS-C020099,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O,[M+H]+,525661,525663,380.12747,18,20.0,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,4
pos,val,2973,POS-C020103,COc1ccccc1OCc1ccc(C(=O)NCC2CCCN(C)C2)o1,[M+H]+,296655,296657,359.19653,9,20.0,COc1ccccc1OCc1ccc(C(=O)NCC2CCCN(C)C2)o1,6
pos,val,2974,POS-C020105,COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl,[M+H]+,80954,80956,349.02536,67,60.0,COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl,12
pos,val,2975,POS-C020114,COc1ccccc1S(=O)(=O)N(C)Cc1cnn(C)c1C,[M+H]+,73708,73710,310.12199,46,20.0,COc1ccccc1S(=O)(=O)N(C)Cc1c(C)n(C)nc1,7
pos,val,2976,POS-C020122,COc1ccccc1S(=O)(=O)NCCC(C)N,[M+H]+,18464,18466,259.11109,26,60.0,COc1ccccc1S(=O)(=O)NCCC(C)N,4
pos,val,2977,POS-C020123,COc1ccccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,[M+H]+,134918,134920,319.11109,33,20.0,COc1ccccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,4
pos,val,2978,POS-C020129,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C,[M+H]+,459660,459662,289.1659,27,20.0,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,7
pos,val,2979,POS-C020130,COc1ccn(C)c(=O)c1C#N,[M+H]+,438289,438291,165.06585,18,20.0,COc1ccn(C)c(=O)c1C#N,7
pos,val,2980,POS-C020131,COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5ccccn5n4)cc3C)cnc2c1,[M+H]+,362605,362607,441.16697,33,60.0,COc1cc2ncc(C(=O)Nc3c(C)cc(NC(=O)c4nn5ccccc5c4)cc3)n2cc1,6
pos,val,2981,POS-C020139,COc1ccnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1,[M+H]+,51647,51649,313.13289,14,20.0,COc1ccnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1,7
pos,val,2982,POS-C020140,COc1ccnc(N2CC(O)(c3cnnn3C)C2)n1,[M+H]+,16120,16122,263.1251,85,20.0,COc1nc(N2CC(O)(c3cnnn3C)C2)ncc1,4
pos,val,2983,POS-C020141,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,[M+H]+,509399,509401,327.10634,150,60.0,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,7
pos,val,2984,POS-C020143,COc1ccnc(N2CC3CN(c4ccc(C#N)cn4)CC3C2)n1,[M+H]+,173287,173289,323.16148,46,20.0,COc1ccnc(N2CC3CN(c4ccc(C#N)cn4)CC3C2)n1,3
pos,val,2985,POS-C020147,COc1ccnc(N2CCN(C(=O)c3c(C)noc3C(C)C)CC2)c1,[M+H]+,231623,231625,345.19212,27,20.0,COc1cc(N2CCN(C(=O)c3c(C(C)C)onc3C)CC2)ncc1,7
pos,val,2986,POS-C020166,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1,[M+H]+,526843,526845,338.18967,12,30.0,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,7
pos,val,2987,POS-C020179,COc1cn(CC(=O)NCc2nc3ccccc3n2C)c(C)cc1=O,[M+H]+,219181,219183,341.16082,25,20.0,COc1cn(CC(=O)NCc2nc3ccccc3n2C)c(C)cc1=O,7
pos,val,2988,POS-C020183,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,[M+H]+,123219,123221,357.10567,28,45.0,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,7
pos,val,2989,POS-C020186,COc1cn(CC(=O)Nc2nc3c(s2)CCC3)c(C)cc1=O,[M+H]+,96811,96813,320.10634,11,60.0,COc1cn(CC(=O)Nc2nc3c(s2)CCC3)c(C)cc1=O,4
pos,val,2990,POS-C020189,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1,[M+H]+,499546,499548,693.31052,12,60.0,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,4
pos,val,2991,POS-C020196,COc1cnc(N2CCC(COc3ccc(C4CC4)nn3)C2)nc1,[M+H]+,184701,184703,328.1768,150,20.0,COc1cnc(N2CCC(COc3ccc(C4CC4)nn3)C2)nc1,7
pos,val,2992,POS-C020200,COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1,[M+H]+,228244,228246,330.18122,39,20.0,COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1,15
pos,val,2993,POS-C020210,COc1cnc(OC2CCN(CCn3cc(C)cn3)CC2)nc1,[M+H]+,151577,151579,318.19245,40,60.0,COc1cnc(OC2CCN(CCn3cc(C)cn3)CC2)nc1,7
pos,val,2994,POS-C020211,COc1cnc(OC2CCN(Cc3ccc(C)o3)CC2)nc1,[M+H]+,145657,145659,304.16557,14,20.0,COc1cnc(OC2CCN(Cc3ccc(C)o3)CC2)nc1,4
pos,val,2995,POS-C020217,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,[M+H]+,97653,97655,328.15165,70,20.0,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,7
pos,val,2996,POS-C020227,COc1cncc(OC2CCCN(C(=O)c3c(C)nn(C)c3C)C2)n1,[M+H]+,191467,191469,346.18737,17,60.0,COc1cncc(OC2CCCN(C(=O)c3c(C)nn(C)c3C)C2)n1,7
pos,val,2997,POS-C020229,COc1cncc(OC2CCCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,[M+H]+,184867,184869,360.16663,27,30.0,COc1cncc(OC2CCCN(C(=O)c3nn4CCCOc4c3)C2)n1,4
pos,val,2998,POS-C020231,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1,[M+H]+,508252,508254,331.09583,38,60.0,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,7
pos,val,2999,POS-C020245,COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)C)cc1,[M+H]+,354828,354830,392.19687,3,20.0,COc1c(Nc2ccc(CN(C)C)cc2)ccc(-c2c3OCCOc3ccc2)n1,4
pos,val,3000,POS-C020246,COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O,[M+H]+,62092,62094,319.08594,25,45.0,COc1c(C(N)=O)sc(-c2cc(NC(=O)C3CC3)ncc2)n1,7
pos,val,3001,POS-C020248,COc1nc(C(=O)O)cc2ccccc12,[M+H]+,21133,21135,204.06552,58,60.0,COc1nc(C(=O)O)cc2ccccc12,7
pos,val,3002,POS-C020252,COc1nc(C)cc(N2CCC(c3nncn3C)CC2)n1,[M+H]+,76094,76096,289.17713,4,20.0,COc1nc(C)cc(N2CCC(c3nncn3C)CC2)n1,7
pos,val,3003,POS-C020253,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1,[M+H]+,519174,519176,301.1659,50,20.0,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,7
pos,val,3004,POS-C020260,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,[M+H]+,454566,454568,320.13533,28,60.0,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,7
pos,val,3005,POS-C020265,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[M+H]+,16738,16740,298.1146,44,60.0,COc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(N)n1,4
pos,val,3006,POS-C020273,COc1nc(OC)nc(N2CC(Cn3cc(Cl)cn3)C2)n1,[M+H]+,27489,27491,311.10178,63,45.0,COc1nc(OC)nc(N2CC(Cn3cc(Cl)cn3)C2)n1,7
pos,val,3007,POS-C020274,COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1,[M+H]+,112964,112966,306.19245,63,20.0,COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1,15
pos,val,3008,POS-C020276,COc1nc(OC)nc(N2CCN(Cc3ccccc3)C(=O)C2)n1,[M+H]+,140293,140295,330.15607,105,20.0,COc1nc(OC)nc(N2CCN(Cc3ccccc3)C(=O)C2)n1,7
pos,val,3009,POS-C020281,COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12,[M+H]+,398619,398621,468.2394,26,20.0,COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12,7
pos,val,3010,POS-C020283,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,[M+H]+,498534,498536,555.16417,19,60.0,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,31
pos,val,3011,POS-C020287,COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,[M+H]+,401943,401945,628.14944,123,20.0,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(C#CCN4CCN(S(C)(=O)=O)CC4)ccnc3cc2)cn1,7
pos,val,3012,POS-C020290,COc1ncc(C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl,[M+H]+,208758,208760,344.11603,21,20.0,COc1c(Cl)cc(C(=O)N2CCN(C3CC3)c3ccccc32)cn1,7
pos,val,3013,POS-C020291,COc1ncc(C(=O)N2CCN(c3ccccc3F)CC2)cn1,[M+H]+,130606,130608,317.14083,29,30.0,COc1ncc(C(=O)N2CCN(c3ccccc3F)CC2)cn1,4
pos,val,3014,POS-C020299,COc1ncc(Cl)c(N2CCOC(c3ccc(OC(F)F)cc3)C2)n1,[M+H]+,125410,125412,372.0921,106,60.0,COc1ncc(Cl)c(N2CCOC(c3ccc(OC(F)F)cc3)C2)n1,7
pos,val,3015,POS-C020300,COc1ncc(Cl)c(NCC2(O)CCCCC2)n1,[M+H]+,31154,31156,272.11603,11,30.0,COc1ncc(Cl)c(NCC2(O)CCCCC2)n1,7
pos,val,3016,POS-C020316,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,[M+H]+,252019,252021,354.17246,11,20.0,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,7
pos,val,3017,POS-C020325,COc1nccc(NC(=O)N2CCNC(=O)C2)n1,[M+H]+,3421,3423,252.10912,24,20.0,COc1nccc(NC(=O)N2CCNC(=O)C2)n1,7
pos,val,3018,POS-C020326,COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1,[M+H]+,51592,51594,281.16082,43,60.0,COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1,7
pos,val,3019,POS-C020331,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1,[M+H]+,536347,536349,346.21252,75,20.0,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,7
pos,val,3020,POS-C020336,COc1ncccc1C(=O)NCc1cncc(-c2ccsc2)c1,[M+H]+,162246,162248,326.09577,11,20.0,COc1ncccc1C(=O)NCc1cncc(-c2ccsc2)c1,7
pos,val,3021,POS-C020341,COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1,[M+H]+,128136,128138,329.10667,26,30.0,COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1,4
pos,val,3022,POS-C020349,COc1ncccc1CNC(=O)Nc1cnc2c(c1)c(C)nn2C,[M+H]+,136126,136128,327.1564,12,20.0,COc1c(CNC(=O)Nc2cc3c(nc2)n(C)nc3C)cccn1,4
pos,val,3023,POS-C020350,COc1ncccc1CNc1ncnc(-c2ccccc2)c1F,[M+H]+,162038,162040,311.13027,9,20.0,COc1ncccc1CNc1ncnc(-c2ccccc2)c1F,7
pos,val,3024,POS-C020354,COc1ncccc1NC(=O)CC(c1ccccc1)n1cccc1,[M+H]+,249232,249234,322.155,144,20.0,COc1ncccc1NC(=O)CC(c1ccccc1)n1cccc1,4
pos,val,3025,POS-C020363,COc1nccnc1N1CCC(COc2ncccc2C)CC1,[M+H]+,188058,188060,315.18155,124,60.0,COc1nccnc1N1CCC(COc2ncccc2C)CC1,4
pos,val,3026,POS-C020365,COc1nccnc1N1CCCC(COc2ccnc(C)c2)C1,[M+H]+,187974,187976,315.18155,139,20.0,COc1nccnc1N1CCCC(COc2ccnc(C)c2)C1,7
pos,val,3027,POS-C020368,COc1nccnc1NC1CCN(C(=O)CNC(C)=O)CC1,[M+H]+,77354,77356,308.17172,63,20.0,COc1nccnc1NC1CCN(C(=O)CNC(C)=O)CC1,7
pos,val,3028,POS-C020370,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,[M+H]+,514007,514009,315.1564,53,20.0,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,7
pos,val,3029,POS-C020373,COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl,[M+H]+,20446,20448,333.98144,3,20.0,COc1nccnc1NS(=O)(=O)c1c(Cl)c(Cl)ccc1,4
pos,val,3030,POS-C020383,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,[M+H]+,505755,505757,311.08085,47,20.0,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,12
pos,val,3031,POS-C020403,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,[M+H]+,450681,450683,318.09406,34,60.0,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,4
pos,val,3032,POS-C020404,COc1nn(C)cc1C(=O)NCC1(OC)CCN(S(C)(=O)=O)CC1,[M+H]+,79515,79517,361.15402,16,60.0,COc1nn(C)cc1C(=O)NCC1(OC)CCN(S(C)(=O)=O)CC1,7
pos,val,3033,POS-C020406,COc1nn(C)cc1C(=O)NCCc1ccc(C(C)=O)s1,[M+H]+,69276,69278,308.10634,29,20.0,COc1nn(C)cc1C(=O)NCCc1ccc(C(C)=O)s1,8
pos,val,3034,POS-C020411,COc1nn(C)cc1CNC(=O)NC(C)c1cccc2ccccc12,[M+H]+,259907,259909,339.18155,18,20.0,COc1nn(C)cc1CNC(=O)NC(C)c1cccc2ccccc12,4
pos,val,3035,POS-C020414,COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,[M+H]+,381573,381575,480.27176,43,45.0,COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,4
pos,val,3036,POS-C020415,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,[M+H]+,505325,505327,306.06554,14,30.0,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,4
pos,val,3037,POS-C020422,CP(=O)(O)CCC(N)C(=O)O,[M+H]+,426983,426985,182.05767,20,30.0,CP(=O)(O)CCC(N)C(=O)O,3
pos,val,3038,POS-C020431,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,[M+H]+,526298,526300,338.14205,43,20.0,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,4
pos,val,3039,POS-C020432,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,[M+H]+,520892,520894,342.11921,25,60.0,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,4
pos,val,3040,POS-C020443,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1,[M+H]+,510583,510585,295.11109,59,20.0,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,7
pos,val,3041,POS-C020444,CS(=O)(=O)C1CCN(C(=O)c2cnc3ccccc3n2)CC1,[M+H]+,96825,96827,320.10634,59,20.0,CS(=O)(=O)C1CCN(C(=O)c2cnc3ccccc3n2)CC1,4
pos,val,3042,POS-C020463,CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1,[M+H]+,27966,27968,362.0475,73,60.0,CS(=O)(=O)CCNS(=O)(=O)c1cnc(N2C(=O)CCC2=O)cc1,9
pos,val,3043,POS-C020466,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,[M+H]+,535648,535650,377.15295,27,20.0,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,7
pos,val,3044,POS-C020474,CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1,[M+H]+,332330,332332,429.10342,52,20.0,CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1,4
pos,val,3045,POS-C020485,CS(=O)(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1,[M+H]+,112538,112540,326.15329,16,20.0,CS(=O)(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1,4
pos,val,3046,POS-C020488,CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1,[M+H]+,72111,72113,307.12232,39,60.0,CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1,7
pos,val,3047,POS-C020492,CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1,[M+H]+,4533,4535,291.04677,23,20.0,CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1,4
pos,val,3048,POS-C020502,CS(=O)(=O)N1CCCCC1C(=O)N1CCC(F)(c2ccccc2)C1,[M+H]+,189674,189676,355.14862,29,60.0,CS(=O)(=O)N1CCCCC1C(=O)N1CCC(F)(c2ccccc2)C1,7
pos,val,3049,POS-C020504,CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1,[M+H]+,46777,46779,301.10167,9,20.0,CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1,12
pos,val,3050,POS-C020505,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,[M+H]+,73280,73282,331.11223,58,60.0,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,7
pos,val,3051,POS-C020523,CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O,[M+H]+,28662,28664,270.07945,7,30.0,CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O,1
pos,val,3052,POS-C020529,CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,[M+H]+,296328,296330,456.14215,14,20.0,CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,7
pos,val,3053,POS-C020566,CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1,[M+H]+,118351,118353,408.98522,37,20.0,CS(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)CNC3=O)c(Br)cc1,4
pos,val,3054,POS-C020580,CS(=O)(=O)c1ccc(N2CCCC(Cn3ccnn3)C2)nc1,[M+H]+,73998,74000,322.13322,67,60.0,CS(=O)(=O)c1cnc(N2CCCC(Cn3ccnn3)C2)cc1,4
pos,val,3055,POS-C020584,CS(=O)(=O)c1ccc(NC(=O)NC2CCOCC2)cn1,[M+H]+,30542,30544,300.10125,20,20.0,CS(=O)(=O)c1ncc(NC(=O)NC2CCOCC2)cc1,4
pos,val,3056,POS-C020593,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1,[M+H]+,239975,239977,447.03469,60,30.0,CS(=O)(=O)c1cc2c(cc1)nc(NC(=O)c1cccc(Cn3cc(Cl)cn3)c1)s2,4
pos,val,3057,POS-C020595,CS(=O)(=O)c1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1,[M+H]+,309134,309136,441.10496,6,60.0,CS(=O)(=O)c1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1,4
pos,val,3058,POS-C020599,CS(=O)(=O)c1cccc(C[C@@H](N)C(=O)OCc2ccccc2)c1,[M+H]+,178122,178124,334.11075,7,60.0,CS(=O)(=O)c1cccc(C[C@@H](N)C(=O)OCc2ccccc2)c1,4
pos,val,3059,POS-C020605,CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12,[M+H]+,73810,73812,342.09406,7,20.0,CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12,7
pos,val,3060,POS-C020621,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,[M+H]+,462585,462587,271.12635,33,60.0,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,12
pos,val,3061,POS-C020622,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1,[M+H]+,512158,512160,344.05627,10,60.0,CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1,4
pos,val,3062,POS-C020626,CSC1=NCCN1Cc1ccccc1,[M+H]+,504592,504594,207.09504,13,30.0,CSC1=NCCN1Cc1ccccc1,15
pos,val,3063,POS-C020633,CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,[M+H]+,105401,105403,331.12863,42,60.0,CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,4
pos,val,3064,POS-C020635,CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1,[M+H]+,460224,460226,343.11446,21,30.0,CSCC1CCC(NC(=O)c2c(S(C)(=O)=O)cccn2)CC1,4
pos,val,3065,POS-C020644,CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1,[M+H]+,109250,109252,320.15396,68,20.0,CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1,7
pos,val,3066,POS-C020647,CSCCC(N)C(=O)O,[M+H]+,426864,426866,150.05833,42,20.0,CSCCC(N)C(=O)O,4
pos,val,3067,POS-C020648,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,[M+H]+,463982,463984,339.1373,105,20.0,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,7
pos,val,3068,POS-C020651,CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,[M+H]+,285509,285511,380.15396,24,30.0,CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,7
pos,val,3069,POS-C020652,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,[M+H]+,526638,526640,348.18526,35,20.0,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,7
pos,val,3070,POS-C020657,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,[M+H]+,180128,180130,333.12674,25,60.0,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,4
pos,val,3071,POS-C020662,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C,[M+H]+,524894,524896,345.13797,69,60.0,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,4
pos,val,3072,POS-C020664,CSCCNc1nc(-c2cccnc2)cs1,[M+H]+,447982,447984,252.06236,25,20.0,CSCCNc1nc(-c2cnccc2)cs1,7
pos,val,3073,POS-C020688,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,[M+H]+,265697,265699,405.1591,101,20.0,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,4
pos,val,3074,POS-C020691,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,382739,382741,510.26323,23,20.0,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,4
pos,val,3075,POS-C020708,CSCc1cccc(CNC(=O)N[C@H]2CCO[C@H]2c2nc(C)no2)c1,[M+H]+,188728,188730,363.14854,38,60.0,CSCc1cccc(CNC(=O)N[C@H]2CCO[C@H]2c2nc(C)no2)c1,4
pos,val,3076,POS-C020712,CSCc1nnc2sc(CCCc3ccccc3)nn12,[M+H]+,67428,67430,305.08891,56,60.0,CSCc1nnc2sc(CCCc3ccccc3)nn12,7
pos,val,3077,POS-C020717,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1,[M+H]+,493178,493180,503.1716,30,20.0,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,4
pos,val,3078,POS-C020728,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,[M+H]+,487252,487254,403.12415,11,20.0,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,4
pos,val,3079,POS-C020729,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1,[M+H]+,496062,496064,494.20428,11,20.0,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,7
pos,val,3080,POS-C020739,CSc1ccc(Sc2ccc(F)cc2CN(C)C)cc1,[M+H]+,134385,134387,308.09375,11,60.0,CSc1ccc(Sc2ccc(F)cc2CN(C)C)cc1,7
pos,val,3081,POS-C020746,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1,[M+H]+,534717,534719,343.14747,14,30.0,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,4
pos,val,3082,POS-C020763,CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1,[M+H]+,168598,168600,344.08858,49,20.0,CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1,7
pos,val,3083,POS-C020765,CSc1ccccc1NC(=O)c1cc2c(nn1)CCOC2,[M+H]+,90553,90555,302.09577,150,60.0,CSc1ccccc1NC(=O)c1nnc2CCOCc2c1,12
pos,val,3084,POS-C020774,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,[M+H]+,449086,449088,311.0364,74,20.0,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,9
pos,val,3085,POS-C020789,CSc1nc(C)cc(N(C)C2CN(c3nccnc3C#N)C2)n1,[M+H]+,97678,97680,328.13389,47,60.0,CSc1nc(C)cc(N(C)C2CN(c3nccnc3C#N)C2)n1,7
pos,val,3086,POS-C020793,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,[M+H]+,463486,463488,365.13097,4,30.0,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,7
pos,val,3087,POS-C020797,CSc1nc(C)cc(N2CCOC(C(=O)NC3CC3)C2)n1,[M+H]+,75800,75802,309.13797,12,45.0,CSc1nc(C)cc(N2CCOC(C(=O)NC3CC3)C2)n1,6
pos,val,3088,POS-C020807,CSc1nc(NCC2CCCO2)c(C#N)c(-c2ccc(C)cc2)n1,[M+H]+,219369,219371,341.14306,13,60.0,CSc1nc(-c2ccc(C)cc2)c(C#N)c(NCC2CCCO2)n1,5
pos,val,3089,POS-C020812,CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2[nH]c(=O)c3ccccc3c2=O)n1,[M+H]+,351260,351262,435.14854,80,45.0,CSc1nc(-n2[nH]c(=O)c3ccccc3c2=O)cc(Oc2cc(C)cc(C(C)C)c2)n1,7
pos,val,3090,POS-C020817,CSc1nc2c(c(N3CCN(c4ccn5nccc5n4)CC3)n1)CCC2,[M+H]+,222585,222587,368.16519,150,60.0,CSc1nc2c(CCC2)c(N2CCN(c3nc4ccnn4cc3)CC2)n1,4
pos,val,3091,POS-C020826,CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,[M+H]+,88161,88163,303.06203,48,60.0,CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,4
pos,val,3092,POS-C020835,CSc1ncc(Br)c(NCC2CCCO2)n1,[M+H]+,4233,4235,304.01137,12,45.0,CSc1ncc(Br)c(NCC2CCCO2)n1,4
pos,val,3093,POS-C020842,CSc1ncc(C)c(N2CCN(c3ccc(F)cc3)CC2)n1,[M+H]+,137571,137573,319.13872,12,20.0,CSc1ncc(C)c(N2CCN(c3ccc(F)cc3)CC2)n1,7
pos,val,3094,POS-C020843,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,[M+H]+,451723,451725,310.06784,53,60.0,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,5
pos,val,3095,POS-C020856,CSc1nccc(N2CCOC(C(=O)N3CCCCC3)C2)n1,[M+H]+,111060,111062,323.15362,11,20.0,CSc1nccc(N2CCOC(C(=O)N3CCCCC3)C2)n1,4
pos,val,3096,POS-C020878,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,[M+H]+,504506,504508,328.0355,49,20.0,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,4
pos,val,3097,POS-C020879,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,[M+H]+,439714,439716,318.98102,37,60.0,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,4
pos,val,3098,POS-C020883,CSc1nncc(-c2cc3c(c(SC)n2)CCCCC3)n1,[M+H]+,101292,101294,319.10456,70,45.0,CSc1nc(-c2nc(SC)c3CCCCCc3c2)cnn1,4
pos,val,3099,POS-C020891,C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C,[M+H]+,409496,409498,599.28978,8,15.0,C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cc(O)ccc2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C,4
pos,val,3100,POS-C020892,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1,[M+H]+,365167,365169,411.16339,57,60.0,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1,28
pos,val,3101,POS-C020896,C[C@@H](C(=O)O)N1Cc2ccccc2C1=O,[M+H]+,12076,12078,206.08117,60,15.0,C[C@@H](C(=O)O)N1Cc2ccccc2C1=O,4
pos,val,3102,POS-C020923,C[C@@H](NC(=O)N1CCc2nccnc2C1)c1cccc(Cl)c1,[M+H]+,129737,129739,317.11636,16,20.0,C[C@@H](NC(=O)N1CCc2nccnc2C1)c1cc(Cl)ccc1,4
pos,val,3103,POS-C020924,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,[M+H]+,548810,548812,415.17647,19,20.0,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,15
pos,val,3104,POS-C020930,C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,[M+H]+,354595,354597,397.1922,26,20.0,C[C@@H](NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2,4
pos,val,3105,POS-C020938,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,[M+H]+,489715,489717,358.17771,150,20.0,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,30
pos,val,3106,POS-C020939,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,[M+H]+,185482,185484,288.15942,34,30.0,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,15
pos,val,3107,POS-C020941,C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccccc1,[M+H]+,284742,284744,276.17468,28,60.0,C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccccc1,4
pos,val,3108,POS-C020958,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,[M+H]+,113968,113970,421.121,25,20.0,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,9
pos,val,3109,POS-C020962,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,[M+H]+,550401,550403,501.19712,36,60.0,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,15
pos,val,3110,POS-C020983,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,[M+H]+,120548,120550,350.12232,4,15.0,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1,15
pos,val,3111,POS-C020984,C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C,[M+H]+,454147,454149,274.11862,48,45.0,C[C@@H]1C(=O)N(c2cc3c(cc2)CCC(=O)N3)C(=O)N1C,4
pos,val,3112,POS-C020994,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O,[M+H]+,382251,382253,430.2588,83,60.0,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N(CCO)Cc3c1O2,7
pos,val,3113,POS-C021009,C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,[M+H]+,50544,50546,246.17132,10,60.0,C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,7
pos,val,3114,POS-C021010,C[C@@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12,[M+H]+,50534,50536,246.17132,72,60.0,C[C@@H]1CCNC[C@H]1N(C)c1c2cc[nH]c2ncn1,4
pos,val,3115,POS-C021011,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,[M+H]+,279473,279475,420.13655,45,60.0,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12,28
pos,val,3116,POS-C021021,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,[M+H]+,422297,422299,871.46858,20,20.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,4
pos,val,3117,POS-C021022,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,422658,422660,869.48931,11,30.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,4
pos,val,3118,POS-C021025,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,422242,422244,855.47366,10,30.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,4
pos,val,3119,POS-C021026,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,422694,422696,885.48423,10,15.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,7
pos,val,3120,POS-C021042,C[C@@H]1CN(C(=O)NCC2CCOC3(CCC3)C2)C[C@H](C)N1CCO,[M+H]+,238295,238297,340.25947,30,30.0,C[C@@H]1CN(C(=O)NCC2CCOC3(CCC3)C2)C[C@H](C)N1CCO,4
pos,val,3121,POS-C021043,C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1,[M+H]+,400779,400781,567.30379,9,60.0,C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1,4
pos,val,3122,POS-C021044,C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1,[M+H]+,400193,400195,471.28176,4,20.0,C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)C1(O)c1ccccc1,7
pos,val,3123,POS-C021056,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,[M+H]+,258222,258224,393.17327,58,30.0,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,7
pos,val,3124,POS-C021061,C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1,[M+H]+,333879,333881,488.1576,24,20.0,C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4,3
pos,val,3125,POS-C021063,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,[M+H]+,109164,109166,304.1768,22,60.0,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,12
pos,val,3126,POS-C021066,C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1,[M+H]+,46713,46715,319.13764,101,20.0,C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1,12
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pos,val,3149,POS-C021194,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,423401,423403,913.51553,31,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7
pos,val,3150,POS-C021200,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,393441,393443,595.16575,26,60.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4
pos,val,3151,POS-C021203,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,393666,393668,595.16575,13,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4
pos,val,3152,POS-C021205,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,552231,552233,579.17083,11,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4
pos,val,3153,POS-C021210,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,394920,394922,597.1814,34,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4
pos,val,3154,POS-C021215,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,[M+H]+,397798,397800,601.1188,16,20.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,7
pos,val,3155,POS-C021224,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,[M+H]+,415811,415813,741.20253,42,20.0,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,4
pos,val,3156,POS-C021242,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,[M+H]+,524241,524243,254.15394,21,20.0,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,7
pos,val,3157,POS-C021254,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,[M+H]+,4999,5001,258.10845,10,15.0,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,4
pos,val,3158,POS-C021257,C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1,[M+H]+,87363,87365,321.098,5,20.0,C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1,7
pos,val,3159,POS-C021261,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,406023,406025,585.19665,50,20.0,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,4
pos,val,3160,POS-C021270,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,390012,390014,450.3214,24,20.0,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,4
pos,val,3161,POS-C021273,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,390168,390170,484.30912,4,15.0,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,7
pos,val,3162,POS-C021275,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,390420,390422,500.30403,11,15.0,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,4
pos,val,3163,POS-C021282,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,498853,498855,621.37456,115,20.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,7
pos,val,3164,POS-C021286,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,[M+H]+,556269,556271,801.49948,5,15.0,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,7
pos,val,3165,POS-C021289,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,[M+H]+,426050,426052,1125.60513,7,20.0,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,7
pos,val,3166,POS-C021302,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,[M+H]+,545285,545287,430.11413,11,15.0,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,12
pos,val,3167,POS-C021321,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,[M+H]+,519285,519287,301.1659,22,60.0,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,7
pos,val,3168,POS-C021325,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,[M+H]+,249124,249126,322.155,13,20.0,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,7
pos,val,3169,POS-C021330,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,[M+H]+,550877,550879,464.17802,17,15.0,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,4
pos,val,3170,POS-C021331,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,[M+H]+,547315,547317,433.19334,79,20.0,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,4
pos,val,3171,POS-C021332,C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O,[M+H]+,5185,5187,213.12337,68,20.0,C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O,7
pos,val,3172,POS-C021336,C[C@H](NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1,[M+H]+,253531,253533,321.17099,16,20.0,C[C@H](NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1,7
pos,val,3173,POS-C021344,C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1,[M+H]+,340589,340591,406.21007,27,20.0,C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1,4
pos,val,3174,POS-C021349,C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1,[M+H]+,328494,328496,414.09029,6,20.0,C[C@H](NC(=O)c1c(Oc2ccc(F)cc2)ccc(Cl)c1)c1ccc(C(=O)O)cc1,4
pos,val,3175,POS-C021350,C[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,[M+H]+,354600,354602,397.1922,29,20.0,C[C@H](NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2,4
pos,val,3176,POS-C021354,C[C@H](NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1,[M+H]+,277278,277280,372.08195,28,20.0,C[C@H](NC(=O)c1c(OCc2ccc(Cl)cc2)ccs1)c1ccccc1,4
pos,val,3177,POS-C021362,C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1,[M+H]+,110021,110023,231.18558,11,45.0,C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1,7
pos,val,3178,POS-C021369,C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1,[M+H]+,303601,303603,402.14731,20,45.0,C[C@H](Nc1c2[nH]cnc2ncn1)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1,7
pos,val,3179,POS-C021372,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,[M+H]+,526368,526370,370.14964,16,15.0,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,4
pos,val,3180,POS-C021379,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,[M+H]+,103164,103166,290.14992,29,60.0,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,4
pos,val,3181,POS-C021380,C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,[M+H]+,312093,312095,450.12582,18,20.0,C[C@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl,9
pos,val,3182,POS-C021393,C[C@H]1CCN(Cc2ccccc2)C[C@H]1N(C)c1nc(Cl)nc2[nH]ccc12,[M+H]+,291739,291741,370.1793,8,20.0,C[C@H]1CCN(Cc2ccccc2)C[C@H]1N(C)c1nc(Cl)nc2[nH]ccc12,7
pos,val,3183,POS-C021396,C[C@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,[M+H]+,50551,50553,246.17132,17,45.0,C[C@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,7
pos,val,3184,POS-C021402,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,[M+H]+,413534,413536,592.38439,5,20.0,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,7
pos,val,3185,POS-C021408,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,396546,396548,445.29485,6,30.0,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,4
pos,val,3186,POS-C021410,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[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)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,422758,422760,887.49988,26,20.0,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[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)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,4
pos,val,3187,POS-C021411,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,425151,425153,1035.53705,10,15.0,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,4
pos,val,3188,POS-C021433,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,[M+H]+,522544,522546,432.08355,48,20.0,C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,4
pos,val,3189,POS-C021434,C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1,[M+H]+,226907,226909,408.1954,40,60.0,C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1,7
pos,val,3190,POS-C021441,C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1,[M+H]+,147894,147896,341.17836,11,20.0,C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1,7
pos,val,3191,POS-C021445,C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2ccsc2S1(=O)=O,[M+H]+,321808,321810,435.14067,141,20.0,C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2c(scc2)S1(=O)=O,4
pos,val,3192,POS-C021449,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,[M+H]+,490929,490931,393.20718,48,20.0,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,12
pos,val,3193,POS-C021455,C[C@H]1Cc2c(C(=O)N3CCC(n4nnc5c4CCCC5)CC3)n[nH]c2[C@@H](C)O1,[M+H]+,299609,299611,385.23465,23,15.0,C[C@H]1Cc2c([nH]nc2C(=O)N2CCC(n3nnc4c3CCCC4)CC2)[C@@H](C)O1,4
pos,val,3194,POS-C021460,C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1,[M+H]+,174562,174564,385.1482,39,60.0,C[C@H]1Cc2c([nH]nc2C(=O)NCCOc2ncccc2C(F)(F)F)[C@@H](C)O1,4
pos,val,3195,POS-C021472,C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O,[M+H]+,416744,416746,619.42045,45,20.0,C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O,4
pos,val,3196,POS-C021474,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M+H]+,424046,424048,943.52609,62,60.0,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,7
pos,val,3197,POS-C021477,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M+H]+,421198,421200,781.47327,31,60.0,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,4
pos,val,3198,POS-C021478,C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)[C@@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3C2(C)C)[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]+,421168,421170,765.47835,15,20.0,C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)[C@@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,0
pos,val,3199,POS-C021480,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O,[M+H]+,3408,3410,236.1142,14,20.0,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O,4
pos,val,3200,POS-C021485,C[C@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O,[M+H]+,45446,45448,233.12845,17,20.0,C[C@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O,4
pos,val,3201,POS-C021487,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,[M+H]+,424186,424188,975.51592,84,20.0,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,7
pos,val,3202,POS-C021508,C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1,[M+H]+,137419,137421,373.1482,150,60.0,C[C@]1(O)CCN(c2c(C#N)c(C(F)(F)F)cc(N3C[C@H](O)[C@@H](O)C3)n2)C1,7
pos,val,3203,POS-C021521,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,[M+H]+,326198,326200,347.22168,7,20.0,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,3
pos,val,3204,POS-C021525,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,[M+H]+,553672,553674,487.30541,80,20.0,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,9
pos,val,3205,POS-C021538,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,[M+H]+,548349,548351,391.2479,9,60.0,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,4
pos,val,3206,POS-C021541,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,[M+H]+,371576,371578,417.22717,5,20.0,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,5
pos,val,3207,POS-C021542,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,[M+H]+,372209,372211,387.25299,117,45.0,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3coc(=O)cc3)CC[C@]12O,7
pos,val,3208,POS-C021546,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,[M+H]+,372259,372261,403.2479,26,60.0,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3coc(=O)cc3)CC[C@]12O,3
pos,val,3209,POS-C021547,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,[M+H]+,497145,497147,411.28937,83,20.0,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,7
pos,val,3210,POS-C021550,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2,[M+H]+,358168,358170,481.17044,53,20.0,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2,14
pos,val,3211,POS-C021555,C[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O,[M+H]+,343522,343524,445.20816,14,20.0,C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1,4
pos,val,3212,POS-C021560,C[S+]([O-])CCCCN=C=S,[M+H]+,428761,428763,178.03548,54,20.0,C[S+]([O-])CCCCN=C=S,4
pos,val,3213,POS-C021563,C[S+]([O-])CC[C@@H](N)C(=O)O,[M+H]+,426919,426921,166.05324,61,20.0,C[S+]([O-])CC[C@@H](N)C(=O)O,4
pos,val,3214,POS-C021599,Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1,[M+H]+,322703,322705,467.15143,99,20.0,Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1,4
pos,val,3215,POS-C021630,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,[M+H]+,538976,538978,320.17574,27,60.0,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,7
pos,val,3216,POS-C021631,Cc1[nH]c2ccccc2c1NC(=O)CCC(C)(C)C,[M+H]+,148139,148141,259.18049,16,15.0,Cc1c(NC(=O)CCC(C)(C)C)c2ccccc2[nH]1,7
pos,val,3217,POS-C021639,Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1,[M+H]+,121472,121474,295.11895,89,20.0,Cc1c(C(=O)Nc2ccccc2)c(=O)n(-c2ccccn2)[nH]1,4
pos,val,3218,POS-C021643,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C,[M+H]+,319655,319657,449.14757,47,30.0,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C,7
pos,val,3219,POS-C021652,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C,[M+H]+,317125,317127,516.1523,6,30.0,Cc1c(Cc2c(C(=O)N3C[C@](C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1,4
pos,val,3220,POS-C021668,Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12,[M+H]+,239203,239205,380.09088,52,60.0,Cc1c2cc(C(=O)Nc3cc(Cl)c(Oc4ccncc4)cc3)cnc2n[nH]1,4
pos,val,3221,POS-C021671,Cc1[nH]ncc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1,[M+H]+,177580,177582,342.13831,62,20.0,Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@@H]2CC4CCN2CC4)n3)cn[nH]1,3
pos,val,3222,POS-C021681,Cc1[nH]ncc1C1CCN(C(=O)Nc2cccc(-c3ncn(C)n3)c2)CC1,[M+H]+,263179,263181,366.20368,78,20.0,Cc1c(C2CCN(C(=O)Nc3cccc(-c4nn(C)cn4)c3)CC2)cn[nH]1,7
pos,val,3223,POS-C021688,Cc1[nH]ncc1CNC(=O)C1CC1c1ccc(F)cc1,[M+H]+,92810,92812,274.13502,40,30.0,Cc1c(CNC(=O)C2CC2c2ccc(F)cc2)cn[nH]1,7
pos,val,3224,POS-C021691,Cc1[nH]ncc1CNC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,[M+H]+,179508,179510,346.16738,23,20.0,Cc1c(CNC(=O)N2CCN(C(=O)c3cc(F)ccc3)CC2)cn[nH]1,4
pos,val,3225,POS-C021693,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1,[M+H]+,525321,525323,349.14258,18,30.0,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,7
pos,val,3226,POS-C021696,Cc1[nH]ncc1S(=O)(=O)N1CC2CCCC(N)C2C1,[M+H]+,32620,32622,285.13797,77,20.0,Cc1c(S(=O)(=O)N2CC3CCCC(N)C3C2)cn[nH]1,4
pos,val,3227,POS-C021698,Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,[M+H]+,410231,410233,573.23079,6,15.0,Cc1c(-c2c3c4c(C[C@@H](C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O,7
pos,val,3228,POS-C021705,Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1F,[M+H]+,156796,156798,306.11495,59,60.0,Cc1c(-c2cc3c(cc2)nccc3)nnn1-c1c(F)nccc1,4
pos,val,3229,POS-C021715,Cc1c(-c2nc(Cc3cccc(F)c3)no2)nnn1CCOc1ccc(F)cc1,[M+H]+,276338,276340,398.14231,92,60.0,Cc1c(-c2nc(Cc3cc(F)ccc3)no2)nnn1CCOc1ccc(F)cc1,7
pos,val,3230,POS-C021716,Cc1c(-c2nn3c(-c4cccc(F)c4)nnc3s2)cnn1-c1ccccc1,[M+H]+,238957,238959,377.09792,45,60.0,Cc1c(-c2nn3c(-c4cccc(F)c4)nnc3s2)cnn1-c1ccccc1,7
pos,val,3231,POS-C021723,Cc1c(/C=N/NC(=O)C(C)Oc2ccccc2)c2ccccc2n1C,[M+H]+,284969,284971,336.17065,13,20.0,Cc1c(/C=N/NC(=O)C(C)Oc2ccccc2)c2ccccc2n1C,7
pos,val,3232,POS-C021726,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,[M+H]+,504102,504104,326.99097,150,20.0,Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C,9
pos,val,3233,POS-C021731,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C,[M+H]+,454690,454692,345.06084,8,20.0,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,4
pos,val,3234,POS-C021748,Cc1c(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)cnn1-c1ccccc1,[M+H]+,305807,305809,387.1564,10,20.0,Cc1c(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)cnn1-c1ccccc1,4
pos,val,3235,POS-C021778,Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccccc1Cl,[M+H]+,178444,178446,334.13168,150,20.0,Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccccc1Cl,4
pos,val,3236,POS-C021783,Cc1c(C(=O)NC2CCCC2)sc2nc(-c3ccccc3)cn12,[M+H]+,214285,214287,326.13216,34,60.0,Cc1c(C(=O)NC2CCCC2)sc2nc(-c3ccccc3)cn12,5
pos,val,3237,POS-C021796,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,[M+H]+,332263,332265,463.08537,14,20.0,Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1,12
pos,val,3238,POS-C021808,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,[M+H]+,521953,521955,344.08635,150,20.0,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,4
pos,val,3239,POS-C021819,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,[M+H]+,118784,118786,313.08506,40,60.0,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,7
pos,val,3240,POS-C021841,Cc1c(C(=O)O)cnn1-c1ccccc1F,[M+H]+,505051,505053,221.07208,37,20.0,Cc1c(C(=O)O)cnn1-c1ccccc1F,7
pos,val,3241,POS-C021851,Cc1c(C(=O)O)cnn1CC1CCOCC1,[M+H]+,17365,17367,225.12337,20,20.0,Cc1c(C(=O)O)cnn1CC1CCOCC1,7
pos,val,3242,POS-C021854,Cc1c(C(=O)O)nnn1-c1ccc(F)c(Cl)c1,[M+H]+,6679,6681,256.02836,65,60.0,Cc1c(C(=O)O)nnn1-c1cc(Cl)c(F)cc1,7
pos,val,3243,POS-C021864,Cc1c(C(=O)O)oc(=O)c2ccccc12,[M+H]+,20307,20309,205.04953,17,30.0,Cc1c(C(=O)O)oc(=O)c2ccccc12,4
pos,val,3244,POS-C021865,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc12,[M+H]+,99793,99795,339.10092,8,20.0,Cc1c(C(=O)O)oc2c1cc(S(=O)(=O)N1CCN(C)CC1)cc2,4
pos,val,3245,POS-C021869,Cc1c(C(=O)O)sc2nccn12,[M+H]+,432848,432850,183.02227,23,45.0,Cc1c(C(=O)O)sc2nccn12,6
pos,val,3246,POS-C021872,Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1,[M+H]+,303653,303655,329.12845,56,20.0,Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1,4
pos,val,3247,POS-C021877,Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1,[M+H]+,223974,223976,348.1718,20,20.0,Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1,7
pos,val,3248,POS-C021882,Cc1c(C(C)NCc2cnn(C)c2)nnn1-c1ccc(F)cc1,[M+H]+,137572,137574,315.1728,150,20.0,Cc1c(C(C)NCc2cn(C)nc2)nnn1-c1ccc(F)cc1,4
pos,val,3249,POS-C021883,Cc1c(C(C)NS(=O)(=O)c2cnn(C)c2)cnn1C,[M+H]+,18155,18157,284.11757,17,30.0,Cc1c(C(C)NS(=O)(=O)c2cn(C)nc2)cnn1C,4
pos,val,3250,POS-C021884,Cc1c(C(N)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,[M+H]+,156439,156441,380.01187,7,20.0,Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(N)=O,4
pos,val,3251,POS-C021887,Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1,[M+H]+,318244,318246,365.1972,150,20.0,Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1,7
pos,val,3252,POS-C021896,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,[M+H]+,375828,375830,449.17071,144,20.0,Cc1c(C)c2c(cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)oc1=O,4
pos,val,3253,POS-C021899,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,[M+H]+,375805,375807,449.17071,133,20.0,Cc1c(C)c2c(oc1=O)c(C)c(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2,4
pos,val,3254,POS-C021910,Cc1c(C)n2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1C(C)c1ccccc1,[M+H]+,384754,384756,456.20302,68,60.0,Cc1c(C)n2c3c(nc2n1C(C)c1ccccc1)n(C)c(=O)n(CC(=O)c1ccccc1)c3=O,4
pos,val,3255,POS-C021912,Cc1c(C)n2c3c(cc(NC(=O)c4ccccc4)cc13)CCC2,[M+H]+,282167,282169,305.16484,114,20.0,Cc1c(C)n2c3c(cc(NC(=O)c4ccccc4)cc13)CCC2,4
pos,val,3256,POS-C021916,Cc1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)noc1N,[M+H]+,228533,228535,330.18122,63,60.0,Cc1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)noc1N,4
pos,val,3257,POS-C021917,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,[M+H]+,476674,476676,329.1972,11,20.0,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,7
pos,val,3258,POS-C021924,Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)ccc12,[M+H]+,330669,330671,406.13975,4,15.0,Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2c1ccc(O)c2,7
pos,val,3259,POS-C021930,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,[M+H]+,486149,486151,382.12851,19,20.0,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,4
pos,val,3260,POS-C021935,Cc1c(CC(=O)O)nnn1-c1ccccc1,[M+H]+,11719,11721,218.0924,12,20.0,Cc1c(CC(=O)O)nnn1-c1ccccc1,7
pos,val,3261,POS-C021937,Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12,[M+H]+,395610,395612,482.26495,11,60.0,Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3c(cc12)c(C(C)(C)C)co3,4
pos,val,3262,POS-C021942,Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C,[M+H]+,320637,320639,396.20302,57,20.0,Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C,4
pos,val,3263,POS-C021955,Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,[M+H]+,324700,324702,505.17985,44,60.0,Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1,5
pos,val,3264,POS-C021970,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,[M+H]+,552885,552887,472.17546,122,20.0,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,7
pos,val,3265,POS-C021976,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,[M+H]+,451102,451104,318.06155,5,60.0,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,4
pos,val,3266,POS-C021980,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12,[M+H]+,480585,480587,438.13611,15,15.0,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,7
pos,val,3267,POS-C021990,Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,[M+H]+,223569,223571,320.14118,16,20.0,Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,4
pos,val,3268,POS-C021992,Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1,[M+H]+,199707,199709,345.08006,49,20.0,Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1,4
pos,val,3269,POS-C022007,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1,[M+H]+,541807,541809,377.18845,8,20.0,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,35
pos,val,3270,POS-C022008,Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,[M+H]+,340630,340632,384.20818,4,20.0,Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F,7
pos,val,3271,POS-C022024,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,[M+H]+,487522,487524,350.1863,5,20.0,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,7
pos,val,3272,POS-C022026,Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O,[M+H]+,264406,264408,345.18088,54,60.0,Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O,4
pos,val,3273,POS-C022040,Cc1c(NC(=O)N2CCC(c3ccnn3C)CC2)cnn1CC(C)C,[M+H]+,237095,237097,345.23974,41,20.0,Cc1c(NC(=O)N2CCC(c3ccnn3C)CC2)cnn1CC(C)C,7
pos,val,3274,POS-C022044,Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,[M+H]+,392005,392007,531.22629,95,60.0,Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1,7
pos,val,3275,POS-C022049,Cc1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)cccc1C(=O)N1CCOCC1,[M+H]+,166645,166647,383.13255,80,60.0,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1n[nH]c(C(F)(F)F)c1,7
pos,val,3276,POS-C022067,Cc1c(NC(C)C)cccc1C(=O)O,[M+H]+,16848,16850,194.11755,34,60.0,Cc1c(C(=O)O)cccc1NC(C)C,7
pos,val,3277,POS-C022077,Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O,[M+H]+,201780,201782,484.01641,74,60.0,Cc1c(O)c2c(n(C)c1=O)n(-c1c(F)cc(I)cc1)c(=O)n(C1CC1)c2=O,12
pos,val,3278,POS-C022078,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,[M+H]+,504635,504637,227.0914,19,60.0,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,4
pos,val,3279,POS-C022085,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,[M+H]+,262204,262206,342.18122,23,20.0,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,4
pos,val,3280,POS-C022091,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3,[M+H]+,392454,392456,493.19693,81,20.0,Cc1c2oc(=O)c3c(CCC3)c2ccc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O,4
pos,val,3281,POS-C022095,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,[M+H]+,450631,450633,342.10937,19,20.0,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,4
pos,val,3282,POS-C022097,Cc1c(S(=O)(=O)N2CCOCC2)cc(C(=O)N2CCCC2)n1C,[M+H]+,112744,112746,342.1482,55,20.0,Cc1c(S(=O)(=O)N2CCOCC2)cc(C(=O)N2CCCC2)n1C,7
pos,val,3283,POS-C022102,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,[M+H]+,198418,198420,369.03621,18,20.0,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,4
pos,val,3284,POS-C022106,Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cccc(O)c2)cnn1C,[M+H]+,231700,231702,345.19212,22,15.0,Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cc(O)ccc2)cnn1C,4
pos,val,3285,POS-C022114,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,[M+H]+,454939,454941,333.15329,12,20.0,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,7
pos,val,3286,POS-C022138,Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1,[M+H]+,402890,402892,513.24311,79,20.0,Cc1cc(-c2cc3c(cc2)[C@H](N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1,4
pos,val,3287,POS-C022152,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN,[M+H]+,136062,136064,295.16657,100,20.0,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN,4
pos,val,3288,POS-C022153,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1,[M+H]+,493135,493137,436.24555,9,20.0,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,7
pos,val,3289,POS-C022154,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,[M+H]+,478296,478298,364.12266,19,20.0,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,4
pos,val,3290,POS-C022159,Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1,[M+H]+,339209,339211,397.20343,57,60.0,Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1,4
pos,val,3291,POS-C022160,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1,[M+H]+,495683,495685,526.21728,150,20.0,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,7
pos,val,3292,POS-C022162,Cc1cc(-c2nc(C(=O)O)co2)ccn1,[M+H]+,8433,8435,205.06077,8,20.0,Cc1nccc(-c2nc(C(=O)O)co2)c1,7
pos,val,3293,POS-C022173,Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1,[M+H]+,64714,64716,330.11316,50,45.0,Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1,7
pos,val,3294,POS-C022175,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,[M+H]+,116709,116711,338.07062,7,20.0,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,6
pos,val,3295,POS-C022190,Cc1cc(-c2noc(C(C)N3CCOC(C)C3)n2)ccc1F,[M+H]+,141876,141878,306.16123,150,20.0,Cc1c(F)ccc(-c2noc(C(C)N3CCOC(C)C3)n2)c1,8
pos,val,3296,POS-C022192,Cc1cc(-c2noc(C(C)Nc3cnn(C(C)(C)C)c3)n2)ccc1F,[M+H]+,224115,224117,344.18811,15,20.0,Cc1c(F)ccc(-c2noc(C(C)Nc3cn(C(C)(C)C)nc3)n2)c1,7
pos,val,3297,POS-C022194,Cc1cc(-c2oc(C)cc2C(=O)O)no1,[M+H]+,9994,9996,208.06043,9,15.0,Cc1cc(-c2c(C(=O)O)cc(C)o2)no1,7
pos,val,3298,POS-C022198,Cc1cc(-n2cccn2)nc(N2CCN(C(C)(C)C(N)=O)CC2)n1,[M+H]+,151836,151838,330.20368,36,20.0,Cc1cc(-n2cccn2)nc(N2CCN(C(C)(C)C(N)=O)CC2)n1,7
pos,val,3299,POS-C022201,Cc1cc(-n2cncn2)ccc1C(=O)O,[M+H]+,9408,9410,204.07675,26,20.0,Cc1c(C(=O)O)ccc(-n2cncn2)c1,6
pos,val,3300,POS-C022204,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1,[M+H]+,408856,408858,528.2493,32,45.0,Cc1c(OCc2ccccc2)ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)c1,4
pos,val,3301,POS-C022240,Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1,[M+H]+,129148,129150,305.10196,14,15.0,Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1,7
pos,val,3302,POS-C022250,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,[M+H]+,453750,453752,244.09682,60,60.0,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,7
pos,val,3303,POS-C022259,Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1,[M+H]+,92942,92944,306.12485,50,20.0,Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1,7
pos,val,3304,POS-C022263,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,[M+H]+,460301,460303,347.19385,47,45.0,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,7
pos,val,3305,POS-C022266,Cc1cc(=O)n(CCC(=O)O)c2nn(C)c(C)c12,[M+H]+,27750,27752,250.11862,16,30.0,Cc1cc(=O)n(CCC(=O)O)c2nn(C)c(C)c12,7
pos,val,3306,POS-C022267,Cc1cc(=O)n(CCC(=O)O)c2nn(C)cc12,[M+H]+,14489,14491,236.10297,39,60.0,Cc1cc(=O)n(CCC(=O)O)c2nn(C)cc12,7
pos,val,3307,POS-C022269,Cc1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,[M+H]+,200067,200069,318.11003,3,30.0,Cc1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,7
pos,val,3308,POS-C022276,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,[M+H]+,468725,468727,342.15607,9,30.0,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,7
pos,val,3309,POS-C022277,Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1,[M+H]+,103971,103973,302.16115,99,20.0,Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1,7
pos,val,3310,POS-C022278,Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1,[M+H]+,153808,153810,320.2081,36,60.0,Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1,4
pos,val,3311,POS-C022285,Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1,[M+H]+,186614,186616,319.14747,16,60.0,Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1,7
pos,val,3312,POS-C022286,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,[M+H]+,253150,253152,341.14958,23,20.0,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,4
pos,val,3313,POS-C022291,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3,[M+H]+,386095,386097,466.18603,24,60.0,Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N[C@H](Cc3ccccc3)C(=O)O)c12,7
pos,val,3314,POS-C022297,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12,[M+H]+,404404,404406,602.32967,3,20.0,Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2,6
pos,val,3315,POS-C022300,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,[M+H]+,493589,493591,451.14998,50,30.0,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,4
pos,val,3316,POS-C022310,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,[M+H]+,39133,39135,340.99539,36,20.0,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,7
pos,val,3317,POS-C022315,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,[M+H]+,351794,351796,467.10771,57,20.0,Cc1c(NC(=O)C2CCN(C(=O)c3cccn3-c3cnccc3)CC2)ccc(Br)c1,4
pos,val,3318,POS-C022319,Cc1cc(Br)ccc1OCCSc1ncccn1,[M+H]+,39190,39192,325.00047,6,30.0,Cc1cc(Br)ccc1OCCSc1ncccn1,4
pos,val,3319,POS-C022325,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,[M+H]+,220522,220524,301.17107,53,20.0,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,7
pos,val,3320,POS-C022327,Cc1cc(C(=O)N(C)C(C)CO)c2ccccc2n1,[M+H]+,99083,99085,259.1441,150,20.0,Cc1nc2ccccc2c(C(=O)N(C)C(C)CO)c1,7
pos,val,3321,POS-C022328,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,[M+H]+,513782,513784,312.15673,70,20.0,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,7
pos,val,3322,POS-C022336,Cc1cc(C(=O)N(Cc2cc(C3CC3)n(C)n2)Cc2ccco2)no1,[M+H]+,219170,219172,341.16082,58,60.0,Cc1cc(C(=O)N(Cc2cc(C3CC3)n(C)n2)Cc2ccco2)no1,12
pos,val,3323,POS-C022345,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,[M+H]+,473260,473262,323.15025,16,30.0,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,4
pos,val,3324,POS-C022350,Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12,[M+H]+,275301,275303,437.12313,5,20.0,Cc1c2c(=O)[nH]c(=O)[nH]c2nc(C(=O)N2CCC(F)(c3cc(C(F)(F)F)ccc3)C2)c1,4
pos,val,3325,POS-C022367,Cc1cc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)nc(C2CC2)n1,[M+H]+,313730,313732,363.18155,7,60.0,Cc1cc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)nc(C2CC2)n1,7
pos,val,3326,POS-C022375,Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1,[M+H]+,133174,133176,353.09304,39,60.0,Cc1cc(C(=O)N2CCCN(c3cc(Cl)c(Cl)cc3)CC2)n[nH]1,7
pos,val,3327,POS-C022378,Cc1cc(C(=O)N2CCN(C(=O)c3ncccc3O)CC2)c(C)o1,[M+H]+,176286,176288,330.14483,10,20.0,Cc1cc(C(=O)N2CCN(C(=O)c3c(O)cccn3)CC2)c(C)o1,6
pos,val,3328,POS-C022383,Cc1cc(C(=O)N2CCN(CC(O)c3ccco3)CC2)no1,[M+H]+,103378,103380,306.14483,150,20.0,Cc1cc(C(=O)N2CCN(CC(O)c3ccco3)CC2)no1,4
pos,val,3329,POS-C022391,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,[M+H]+,525171,525173,325.17713,112,20.0,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,4
pos,val,3330,POS-C022395,Cc1cc(C(=O)N2CCOCC2)ccc1NC(=O)N1CCC(C2CC2)C1,[M+H]+,297950,297952,358.21252,26,30.0,Cc1c(NC(=O)N2CCC(C3CC3)C2)ccc(C(=O)N2CCOCC2)c1,7
pos,val,3331,POS-C022399,Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1,[M+H]+,124358,124360,314.11353,53,20.0,Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1,4
pos,val,3332,POS-C022405,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1,[M+H]+,508998,509000,258.10372,27,20.0,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,7
pos,val,3333,POS-C022409,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,[M+H]+,12788,12790,309.09691,16,20.0,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,4
pos,val,3334,POS-C022415,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,[M+H]+,470765,470767,322.1649,17,30.0,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,4
pos,val,3335,POS-C022418,Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1,[M+H]+,128191,128193,313.12952,49,60.0,Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1,4
pos,val,3336,POS-C022421,Cc1cc(C(=O)NC2(C)CCCc3ccccc32)no1,[M+H]+,134492,134494,271.1441,12,15.0,Cc1cc(C(=O)NC2(C)CCCc3ccccc32)no1,4
pos,val,3337,POS-C022425,Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F,[M+H]+,63808,63810,275.13027,26,20.0,Cc1c(F)ccc(C(=O)NC2CC(n3cncn3)C2)c1,4
pos,val,3338,POS-C022431,Cc1cc(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1Cl,[M+H]+,174202,174204,347.12693,35,60.0,Cc1cc(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1Cl,7
pos,val,3339,POS-C022443,Cc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)no1,[M+H]+,103353,103355,306.14483,92,60.0,Cc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)no1,7
pos,val,3340,POS-C022444,Cc1cc(C(=O)NCC(c2ccsc2)c2ccco2)c(C)o1,[M+H]+,169539,169541,316.10019,47,20.0,Cc1cc(C(=O)NCC(c2ccsc2)c2ccco2)c(C)o1,4
pos,val,3341,POS-C022449,Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1,[M+H]+,30213,30215,291.14272,24,20.0,Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1,7
pos,val,3342,POS-C022476,Cc1cc(C(=O)NCc2ccccc2Cl)n(C2CCOCC2)n1,[M+H]+,178454,178456,334.13168,25,60.0,Cc1nn(C2CCOCC2)c(C(=O)NCc2ccccc2Cl)c1,7
pos,val,3343,POS-C022482,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,[M+H]+,38423,38425,429.98292,40,20.0,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,4
pos,val,3344,POS-C022494,Cc1cc(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)ncn1,[M+H]+,164346,164348,326.14116,6,20.0,Cc1cc(C(=O)Nc2cc(F)c(-n3nc(C)cc3C)cc2)ncn1,7
pos,val,3345,POS-C022496,Cc1cc(C(=O)Nc2ccc(C(N)=O)c(N3CCCCC3)c2)n(C)n1,[M+H]+,229277,229279,342.19245,11,20.0,Cc1nn(C)c(C(=O)Nc2cc(N3CCCCC3)c(C(N)=O)cc2)c1,7
pos,val,3346,POS-C022499,Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1,[M+H]+,200036,200038,362.11109,35,60.0,Cc1cc(C(=O)Nc2cc(F)c(OC(F)F)cc2)nn1-c1ccccc1,7
pos,val,3347,POS-C022546,Cc1cc(C(=O)O)c2c(C(C)C)noc2n1,[M+H]+,13419,13421,221.09207,34,60.0,Cc1cc(C(=O)O)c2c(C(C)C)noc2n1,4
pos,val,3348,POS-C022552,Cc1cc(C(=O)O)c2cnn(C)c2n1,[M+H]+,446315,446317,192.07675,50,20.0,Cc1cc(C(=O)O)c2cnn(C)c2n1,7
pos,val,3349,POS-C022559,Cc1cc(C(=O)O)ccc1N1CCNC1=O,[M+H]+,13382,13384,221.09207,35,20.0,Cc1c(N2CCNC2=O)ccc(C(=O)O)c1,7
pos,val,3350,POS-C022569,Cc1cc(C(=O)O)nc2ccccc12,[M+H]+,448803,448805,188.07061,35,60.0,Cc1cc(C(=O)O)nc2ccccc12,7
pos,val,3351,POS-C022575,Cc1cc(C(=O)O)nn1-c1cccc(F)c1,[M+H]+,505000,505002,221.07208,96,20.0,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,5
pos,val,3352,POS-C022576,Cc1cc(C(=O)O)nn1-c1ccccc1,[M+H]+,503727,503729,203.0815,58,20.0,Cc1cc(C(=O)O)nn1-c1ccccc1,5
pos,val,3353,POS-C022606,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccccc3)c(N)c12,[M+H]+,116506,116508,337.06169,20,45.0,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccccc3)c(N)c12,8
pos,val,3354,POS-C022624,Cc1cc(C(F)F)nn1CC(=O)O,[M+H]+,433687,433689,191.06266,83,20.0,Cc1cc(C(F)F)nn1CC(=O)O,4
pos,val,3355,POS-C022631,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,[M+H]+,307104,307106,346.155,86,20.0,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,5
pos,val,3356,POS-C022636,Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)C2CCCCC2)n1,[M+H]+,188124,188126,315.18155,12,20.0,Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)C2CCCCC2)n1,15
pos,val,3357,POS-C022642,Cc1cc(C)c(C#N)c(N2CC(Cn3cc(Br)cn3)C2)n1,[M+H]+,91833,91835,346.06618,9,20.0,Cc1cc(C)c(C#N)c(N2CC(Cn3cc(Br)cn3)C2)n1,7
pos,val,3358,POS-C022644,Cc1cc(C)c(C#N)c(N2CCC(C(=O)NC(C)(C)C)C2)n1,[M+H]+,193243,193245,301.20229,6,20.0,Cc1cc(C)c(C#N)c(N2CCC(C(=O)NC(C)(C)C)C2)n1,7
pos,val,3359,POS-C022648,Cc1cc(C)c(C#N)c(SCCC(=O)NCCc2ccccc2)n1,[M+H]+,256762,256764,340.14781,25,60.0,Cc1cc(C)c(C#N)c(SCCC(=O)NCCc2ccccc2)n1,7
pos,val,3360,POS-C022650,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,[M+H]+,244682,244684,421.06511,69,20.0,Cc1cc(C)c(C(=O)CSc2nnc(-c3c(Cl)cc(Cl)cc3)n2N)c(C)c1,7
pos,val,3361,POS-C022653,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c(C)c1,[M+H]+,223103,223105,348.1264,6,30.0,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c(C)c1,7
pos,val,3362,POS-C022664,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,[M+H]+,488587,488589,341.22235,18,20.0,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,7
pos,val,3363,POS-C022670,Cc1cc(C)c(C(=O)NCc2nccnc2-c2cccnc2)c(C)c1,[M+H]+,282964,282966,333.17099,23,20.0,Cc1cc(C)c(C(=O)NCc2nccnc2-c2cccnc2)c(C)c1,7
pos,val,3364,POS-C022674,Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)c1C,[M+H]+,262947,262949,386.16452,66,20.0,Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)c1C,4
pos,val,3365,POS-C022680,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,[M+H]+,263529,263531,362.14205,8,15.0,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,4
pos,val,3366,POS-C022685,Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C,[M+H]+,372460,372462,497.21384,48,20.0,Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C,7
pos,val,3367,POS-C022692,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,[M+H]+,524178,524180,330.12707,17,60.0,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,7
pos,val,3368,POS-C022699,Cc1cc(C)c(CNC(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)c(C)c1,[M+H]+,359260,359262,395.24415,131,20.0,Cc1cc(C)c(CNC(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)c(C)c1,6
pos,val,3369,POS-C022703,Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1,[M+H]+,388656,388658,488.23106,44,60.0,Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1,20
pos,val,3370,POS-C022734,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,[M+H]+,479229,479231,306.16009,12,20.0,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,7
pos,val,3371,POS-C022741,Cc1cc(C)c(OCC(=O)NCc2cccnc2)c(Br)c1,[M+H]+,129296,129298,349.05462,29,60.0,Cc1cc(C)c(OCC(=O)NCc2cccnc2)c(Br)c1,7
pos,val,3372,POS-C022751,Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1,[M+H]+,217251,217253,329.13182,22,20.0,Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1,4
pos,val,3373,POS-C022759,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,[M+H]+,343105,343107,401.18934,29,60.0,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,7
pos,val,3374,POS-C022764,Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1,[M+H]+,104527,104529,278.12093,28,20.0,Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1,4
pos,val,3375,POS-C022770,Cc1cc(C)c2c(C3CC3)nn(CC(=O)O)c2n1,[M+H]+,43421,43423,246.1237,150,20.0,Cc1cc(C)c2c(C3CC3)nn(CC(=O)O)c2n1,7
pos,val,3376,POS-C022771,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,[M+H]+,487490,487492,350.1863,7,20.0,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,4
pos,val,3377,POS-C022776,Cc1cc(C)c2c(N)c(C(=O)OCc3ccccc3)sc2n1,[M+H]+,164628,164630,313.10053,41,20.0,Cc1cc(C)c2c(N)c(C(=O)OCc3ccccc3)sc2n1,7
pos,val,3378,POS-C022788,Cc1cc(C)c2c(n1)nn1c(NC3CCCCC3)cc(C)nc21,[M+H]+,228926,228928,310.20262,58,60.0,Cc1cc(C)c2c(n1)nn1c(NC3CCCCC3)cc(C)nc21,5
pos,val,3379,POS-C022799,Cc1cc(C)c2ccc(N3CCC(COc4cnccn4)CC3)nc2n1,[M+H]+,290337,290339,350.19754,64,20.0,Cc1cc(C)c2ccc(N3CCC(COc4cnccn4)CC3)nc2n1,5
pos,val,3380,POS-C022812,Cc1cc(C)c2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1,[M+H]+,177095,177097,310.16624,6,20.0,Cc1cc(C)c2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1,4
pos,val,3381,POS-C022815,Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccnc4)c3)nc2c1,[M+H]+,329492,329494,403.12232,9,15.0,Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cnccc4)ccc3)nc2c1,4
pos,val,3382,POS-C022826,Cc1cc(C)cc(-c2nnc3sc(-c4cccs4)nn23)c1,[M+H]+,84420,84422,313.05761,11,20.0,Cc1cc(C)cc(-c2nnc3sc(-c4cccs4)nn23)c1,4
pos,val,3383,POS-C022840,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,[M+H]+,313684,313686,363.18155,138,20.0,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,7
pos,val,3384,POS-C022841,Cc1cc(C)cc(C(=O)NCC(=O)O)c1,[M+H]+,14964,14966,208.09682,13,15.0,Cc1cc(C)cc(C(=O)NCC(=O)O)c1,7
pos,val,3385,POS-C022842,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,[M+H]+,542973,542975,324.19581,16,30.0,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,8
pos,val,3386,POS-C022856,Cc1cc(C)cc(C2(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)c1,[M+H]+,345756,345758,386.24382,28,20.0,Cc1cc(C)cc(C2(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)c1,7
pos,val,3387,POS-C022871,Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1,[M+H]+,225741,225743,343.17647,13,20.0,Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1,7
pos,val,3388,POS-C022879,Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1,[M+H]+,207088,207090,308.13935,32,60.0,Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1,4
pos,val,3389,POS-C022881,Cc1cc(C)cc(NC(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c1,[M+H]+,356036,356038,391.21285,23,60.0,Cc1cc(C)cc(NC(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c1,4
pos,val,3390,POS-C022882,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,[M+H]+,295016,295018,340.20195,83,20.0,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,7
pos,val,3391,POS-C022892,Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1,[M+H]+,126116,126118,308.13691,36,60.0,Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1,7
pos,val,3392,POS-C022910,Cc1cc(C)cc(OCC(=O)Nc2c(C)ccc3nsnc23)c1,[M+H]+,167404,167406,328.11142,18,30.0,Cc1cc(C)cc(OCC(=O)Nc2c(C)ccc3nsnc23)c1,4
pos,val,3393,POS-C022929,Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(C)n2)n1,[M+H]+,339026,339028,441.18003,24,20.0,Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(C)n2)n1,7
pos,val,3394,POS-C022938,Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)Nc4ccccc4)CC3)ncn2)n1,[M+H]+,341378,341380,407.219,7,20.0,Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)Nc4ccccc4)CC3)ncn2)n1,7
pos,val,3395,POS-C022945,Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ncnc5c4CCC5)C3)n2)n1,[M+H]+,290875,290877,378.20368,150,20.0,Cc1nn(-c2nn(CC3CN(c4ncnc5c4CCC5)C3)c(=O)cc2)c(C)c1,4
pos,val,3396,POS-C022950,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,[M+H]+,539028,539030,320.17574,6,20.0,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,6
pos,val,3397,POS-C022968,Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)n1,[M+H]+,279803,279805,351.16156,150,20.0,Cc1nn(-c2ncc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cc2)c(C)c1,6
pos,val,3398,POS-C022973,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,[M+H]+,518481,518483,343.13356,97,60.0,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,7
pos,val,3399,POS-C022983,Cc1cc(C)n(-c2cncc(N3CCC(C(=O)N4CCCC4)CC3)n2)n1,[M+H]+,269447,269449,355.22409,18,45.0,Cc1nn(-c2cncc(N3CCC(C(=O)N4CCCC4)CC3)n2)c(C)c1,7
pos,val,3400,POS-C022985,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)N2CCCc3ccccc32)n1,[M+H]+,384734,384736,440.2081,13,30.0,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)N2CCCc3ccccc32)n1,7
pos,val,3401,POS-C022987,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,[M+H]+,363278,363280,444.16663,8,20.0,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,7
pos,val,3402,POS-C022988,Cc1cc(C)n(-c2nc(-c3cccnc3)nc3ccccc23)n1,[M+H]+,202274,202276,302.14002,128,60.0,Cc1cc(C)n(-c2nc(-c3cccnc3)nc3ccccc23)n1,5
pos,val,3403,POS-C022989,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,[M+H]+,542542,542544,410.18228,86,20.0,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,7
pos,val,3404,POS-C022991,Cc1cc(C)n(-c2nc(CCNC(=O)Cc3ccccc3)cs2)n1,[M+H]+,219517,219519,341.14306,24,20.0,Cc1cc(C)n(-c2nc(CCNC(=O)Cc3ccccc3)cs2)n1,7
pos,val,3405,POS-C022995,Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccccc2Cl)n1,[M+H]+,240973,240975,350.1167,34,20.0,Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccccc2Cl)n1,8
pos,val,3406,POS-C022996,Cc1cc(C)n(-c2nccnc2N2CCc3ccccc3C2)n1,[M+H]+,214437,214439,306.17132,133,20.0,Cc1cc(C)n(-c2nccnc2N2CCc3ccccc3C2)n1,7
pos,val,3407,POS-C022997,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,[M+H]+,512359,512361,301.08506,23,20.0,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,7
pos,val,3408,POS-C023015,Cc1cc(C)n(C(CNC(=O)CN2C(=O)CCC2=O)c2ccco2)n1,[M+H]+,181323,181325,345.15573,14,15.0,Cc1cc(C)n(C(CNC(=O)CN2C(=O)CCC2=O)c2ccco2)n1,7
pos,val,3409,POS-C023020,Cc1cc(C)n(C(CNC(=O)c2cccn(C)c2=O)c2ccsc2)n1,[M+H]+,218864,218866,357.13797,11,20.0,Cc1nn(C(CNC(=O)c2cccn(C)c2=O)c2cscc2)c(C)c1,7
pos,val,3410,POS-C023024,Cc1cc(C)n(C(CNS(=O)(=O)c2cn(C)cn2)c2ccco2)n1,[M+H]+,104213,104215,350.12814,24,20.0,Cc1cc(C)n(C(CNS(=O)(=O)c2cn(C)cn2)c2ccco2)n1,7
pos,val,3411,POS-C023029,Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,[M+H]+,76139,76141,305.17205,24,30.0,Cc1nn(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(C)c1,7
pos,val,3412,POS-C023030,Cc1cc(C)n(CC(=O)NCc2ccccc2OC(F)(F)F)n1,[M+H]+,92558,92560,328.12674,9,45.0,Cc1cc(C)n(CC(=O)NCc2ccccc2OC(F)(F)F)n1,7
pos,val,3413,POS-C023038,Cc1cc(C)n(CC2CCN(C(=O)CSCc3ccccc3)CC2)n1,[M+H]+,298064,298066,358.19476,37,60.0,Cc1cc(C)n(CC2CCN(C(=O)CSCc3ccccc3)CC2)n1,4
pos,val,3414,POS-C023044,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,[M+H]+,454029,454031,312.06649,21,60.0,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,7
pos,val,3415,POS-C023055,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,[M+H]+,509987,509989,328.13797,3,20.0,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,7
pos,val,3416,POS-C023058,Cc1cc(C)n(CCNC(=O)c2cccc(Br)c2)n1,[M+H]+,65041,65043,322.05495,20,60.0,Cc1cc(C)n(CCNC(=O)c2cccc(Br)c2)n1,7
pos,val,3417,POS-C023059,Cc1cc(C)n(CCNC(=O)c2nc(-n3cccc3)sc2C)n1,[M+H]+,140457,140459,330.13831,3,30.0,Cc1cc(C)n(CCNC(=O)c2nc(-n3cccc3)sc2C)n1,7
pos,val,3418,POS-C023072,Cc1cc(C)n(Cc2cccc(C(=O)O)c2)n1,[M+H]+,42000,42002,231.1128,11,20.0,Cc1nn(Cc2cc(C(=O)O)ccc2)c(C)c1,7
pos,val,3419,POS-C023087,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,[M+H]+,468841,468843,354.1673,40,60.0,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,4
pos,val,3420,POS-C023100,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,[M+H]+,173558,173560,399.11686,10,60.0,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,7
pos,val,3421,POS-C023103,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1,[M+H]+,529286,529288,339.14517,5,30.0,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,7
pos,val,3422,POS-C023112,Cc1cc(C)nc(-n2nccc2NC(=O)N2CC(C)CC2(C)C)n1,[M+H]+,193542,193544,329.20844,40,60.0,Cc1nc(-n2nccc2NC(=O)N2CC(C)CC2(C)C)nc(C)c1,7
pos,val,3423,POS-C023114,Cc1cc(C)nc(C(=O)Nc2ccc(Br)cc2F)n1,[M+H]+,36318,36320,324.01423,39,20.0,Cc1cc(C)nc(C(=O)Nc2ccc(Br)cc2F)n1,4
pos,val,3424,POS-C023115,Cc1cc(C)nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n1,[M+H]+,57638,57640,312.09544,52,20.0,Cc1cc(C)nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n1,7
pos,val,3425,POS-C023122,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1,[M+H]+,314309,314311,435.18876,48,45.0,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1,4
pos,val,3426,POS-C023126,Cc1cc(C)nc(N2CCC(C(=O)NCCn3cccn3)CC2)n1,[M+H]+,193566,193568,329.20844,24,60.0,Cc1cc(C)nc(N2CCC(C(=O)NCCn3cccn3)CC2)n1,7
pos,val,3427,POS-C023140,Cc1cc(C)nc(NC(=NC2CCCC2)NC(=O)Nc2ccccc2)n1,[M+H]+,265997,265999,353.20844,34,30.0,Cc1cc(C)nc(NC(=NC2CCCC2)NC(=O)Nc2ccccc2)n1,4
pos,val,3428,POS-C023146,Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)c1,[M+H]+,207030,207032,308.13935,24,30.0,Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)c1,7
pos,val,3429,POS-C023149,Cc1cc(C)nc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1,[M+H]+,265591,265593,389.16419,41,45.0,Cc1cc(C)nc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1,7
pos,val,3430,POS-C023162,Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1,[M+H]+,97224,97226,268.15567,13,20.0,Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1,7
pos,val,3431,POS-C023173,Cc1cc(C)nc(OC2CCC(NC(=O)Cn3c(=O)oc4ccccc43)CC2)n1,[M+H]+,318651,318653,397.18703,21,15.0,Cc1cc(C)nc(OC2CCC(NC(=O)Cn3c(=O)oc4ccccc43)CC2)n1,4
pos,val,3432,POS-C023178,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,[M+H]+,480554,480556,326.1863,18,20.0,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,7
pos,val,3433,POS-C023183,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1,[M+H]+,94244,94246,317.10667,20,30.0,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1,7
pos,val,3434,POS-C023193,Cc1cc(C)nc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,[M+H]+,298359,298361,430.20197,54,60.0,Cc1cc(C)nc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,7
pos,val,3435,POS-C023205,Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1,[M+H]+,290463,290465,366.19245,123,20.0,Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1,7
pos,val,3436,POS-C023210,Cc1cc(C2CCCN2C(=O)NCCC(C)C)no1,[M+H]+,78601,78603,266.1863,15,15.0,Cc1cc(C2CCCN2C(=O)NCCC(C)C)no1,6
pos,val,3437,POS-C023213,Cc1cc(C2CCCN2C(=O)c2ccc3[nH]ncc3c2)no1,[M+H]+,127931,127933,297.1346,22,60.0,Cc1cc(C2CCCN2C(=O)c2cc3c(cc2)[nH]nc3)no1,4
pos,val,3438,POS-C023214,Cc1cc(C2CCCN2C(=O)c2cncc(Br)c2)on1,[M+H]+,60063,60065,336.03422,130,20.0,Cc1noc(C2CCCN2C(=O)c2cc(Br)cnc2)c1,7
pos,val,3439,POS-C023215,Cc1cc(C2CCCN2C(=O)c2nc3cccnc3s2)no1,[M+H]+,88238,88240,315.09102,9,30.0,Cc1cc(C2CCCN2C(=O)c2nc3c(nccc3)s2)no1,7
pos,val,3440,POS-C023221,Cc1cc(C2OCCO2)c(C)cc1CNC1CCOC(C)(C)C1,[M+H]+,272191,272193,320.22202,26,20.0,Cc1c(CNC2CCOC(C)(C)C2)cc(C)c(C2OCCO2)c1,7
pos,val,3441,POS-C023224,Cc1cc(CC(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)no1,[M+H]+,154372,154374,323.20777,33,60.0,Cc1cc(CC(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)no1,7
pos,val,3442,POS-C023226,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,[M+H]+,320523,320525,380.2081,17,60.0,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,7
pos,val,3443,POS-C023230,Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1,[M+H]+,78910,78912,238.18015,74,45.0,Cc1cc(=O)n(O)c(CC(C)CC(C)(C)C)c1,7
pos,val,3444,POS-C023235,Cc1cc(CCC(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc(C)n1,[M+H]+,269051,269053,343.21285,119,20.0,Cc1cc(CCC(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc(C)n1,7
pos,val,3445,POS-C023251,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O,[M+H]+,483157,483159,339.17032,35,30.0,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,4
pos,val,3446,POS-C023274,Cc1cc(CNC(=O)c2cncc(C(=O)NCc3ccc(F)c(C)c3)c2)ccc1F,[M+H]+,349739,349741,410.16746,95,60.0,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)cnc2)c1,7
pos,val,3447,POS-C023279,Cc1cc(CNc2ccc(Cl)cn2)nc(N2CCCCC2)n1,[M+H]+,141425,141427,318.148,88,45.0,Cc1cc(CNc2ncc(Cl)cc2)nc(N2CCCCC2)n1,7
pos,val,3448,POS-C023283,Cc1cc(COCC(=O)N2C3CCC2c2ccccc23)no1,[M+H]+,171527,171529,299.13902,23,20.0,Cc1cc(COCC(=O)N2C3CCC2c2ccccc23)no1,4
pos,val,3449,POS-C023294,Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,[M+H]+,212705,212707,439.06599,17,20.0,Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,4
pos,val,3450,POS-C023297,Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12,[M+H]+,63270,63272,307.07787,144,20.0,Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12,7
pos,val,3451,POS-C023305,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23,[M+H]+,274415,274417,351.08948,4,15.0,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23,4
pos,val,3452,POS-C023308,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1,[M+H]+,495223,495225,493.16554,31,20.0,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,4
pos,val,3453,POS-C023322,Cc1cc(Cn2nnc(C(=O)N3CCC3c3ccc(Cl)cc3)c2C)on1,[M+H]+,208966,208968,372.12218,41,20.0,Cc1noc(Cn2nnc(C(=O)N3CCC3c3ccc(Cl)cc3)c2C)c1,4
pos,val,3454,POS-C023336,Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1,[M+H]+,68557,68559,341.10782,50,20.0,Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1,4
pos,val,3455,POS-C023339,Cc1cc(F)ccc1-c1ccc(CNCC(C)(O)CN2CCOCC2)o1,[M+H]+,297658,297660,363.20785,70,20.0,Cc1c(-c2ccc(CNCC(C)(O)CN3CCOCC3)o2)ccc(F)c1,7
pos,val,3456,POS-C023343,Cc1cc(F)ccc1-n1ccc(C(=O)N2CCc3ccccc3C2CO)n1,[M+H]+,308155,308157,366.16123,6,20.0,Cc1c(-n2ccc(C(=O)N3CCc4ccccc4C3CO)n2)ccc(F)c1,7
pos,val,3457,POS-C023352,Cc1cc(F)ccc1S(=O)(=O)N1CC(Cn2ccnn2)C1,[M+H]+,43340,43342,311.09725,26,15.0,Cc1c(S(=O)(=O)N2CC(Cn3ccnn3)C2)ccc(F)c1,12
pos,val,3458,POS-C023353,Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(C3CC3)nn2)C1,[M+H]+,258433,258435,392.14387,5,30.0,Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(C3CC3)nn2)C1,7
pos,val,3459,POS-C023364,Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1,[M+H]+,71286,71288,328.11257,77,20.0,Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1,4
pos,val,3460,POS-C023369,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O,[M+H]+,448657,448659,368.97062,66,20.0,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,4
pos,val,3461,POS-C023375,Cc1cc(N(C)C)nc(CNC(=O)c2ccc3c(c2)OCO3)n1,[M+H]+,135886,135888,315.14517,45,45.0,Cc1cc(N(C)C)nc(CNC(=O)c2ccc3c(c2)OCO3)n1,7
pos,val,3462,POS-C023377,Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)n1,[M+H]+,146615,146617,316.1768,12,45.0,Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)n1,6
pos,val,3463,POS-C023380,Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1,[M+H]+,185827,185829,440.07503,28,45.0,Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1,6
pos,val,3464,POS-C023388,Cc1cc(N(C)C2CCN(C(=O)c3cccc(Cl)c3)CC2)ncn1,[M+H]+,220190,220192,345.14767,9,45.0,Cc1cc(N(C)C2CCN(C(=O)c3cccc(Cl)c3)CC2)ncn1,7
pos,val,3465,POS-C023394,Cc1cc(N(C)CC2COc3ccccc3O2)nc(-c2cccnc2)n1,[M+H]+,283019,283021,349.1659,150,20.0,Cc1cc(N(C)CC2COc3ccccc3O2)nc(-c2cnccc2)n1,6
pos,val,3466,POS-C023404,Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1,[M+H]+,57948,57950,318.08193,47,30.0,Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1,7
pos,val,3467,POS-C023414,Cc1cc(N2CC(Cn3cc(Br)cn3)C2)nc(C2CC2)n1,[M+H]+,98103,98105,348.08183,47,45.0,Cc1cc(N2CC(Cn3cc(Br)cn3)C2)nc(C2CC2)n1,7
pos,val,3468,POS-C023438,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,[M+H]+,546295,546297,352.23834,35,60.0,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,5
pos,val,3469,POS-C023440,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,[M+H]+,227902,227904,346.15837,111,20.0,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,4
pos,val,3470,POS-C023444,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,[M+H]+,475550,475552,311.18664,40,20.0,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,7
pos,val,3471,POS-C023445,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,[M+H]+,476211,476213,313.20229,9,20.0,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,4
pos,val,3472,POS-C023448,Cc1cc(N2CCC(N(C)C(=O)C3CCCN(c4ncccn4)C3)CC2)nc(C)n1,[M+H]+,345933,345935,410.26628,11,45.0,Cc1cc(N2CCC(N(C)C(=O)C3CCCN(c4ncccn4)C3)CC2)nc(C)n1,7
pos,val,3473,POS-C023458,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,[M+H]+,469499,469501,329.16082,37,60.0,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,7
pos,val,3474,POS-C023474,Cc1cc(N2CCCC2)nc(CNC(=O)Nc2ccccc2Cl)n1,[M+H]+,178737,178739,346.14291,20,20.0,Cc1cc(N2CCCC2)nc(CNC(=O)Nc2ccccc2Cl)n1,4
pos,val,3475,POS-C023480,Cc1cc(N2CCCCC2)nc2ccccc12,[M+H]+,99006,99008,227.15427,9,20.0,Cc1cc(N2CCCCC2)nc2ccccc12,12
pos,val,3476,POS-C023482,Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C,[M+H]+,197501,197503,404.16722,101,20.0,Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C,4
pos,val,3477,POS-C023496,Cc1cc(N2CCN(Cc3cnoc3C)CC2)nc(C2CC2)n1,[M+H]+,191021,191023,314.19754,127,20.0,Cc1cc(N2CCN(Cc3cnoc3C)CC2)nc(C2CC2)n1,7
pos,val,3478,POS-C023497,Cc1cc(N2CCN(Cc3nnc(C4CC4)o3)CC2)ncn1,[M+H]+,107221,107223,301.17713,35,20.0,Cc1cc(N2CCN(Cc3nnc(C4CC4)o3)CC2)ncn1,7
pos,val,3479,POS-C023509,Cc1cc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n2nccc2n1,[M+H]+,216922,216924,354.1837,12,20.0,Cc1nc2ccnn2c(N2CCN(c3ncnc(C4CC4)c3F)CC2)c1,7
pos,val,3480,POS-C023512,Cc1cc(N2CCN(c3ncncc3C)CC2)n2nc(C)cc2n1,[M+H]+,185023,185025,324.19312,12,20.0,Cc1cc(N2CCN(c3ncncc3C)CC2)n2nc(C)cc2n1,7
pos,val,3481,POS-C023516,Cc1cc(N2CCOC(C(=O)NC3CC3)C2)n2ncnc2n1,[M+H]+,72659,72661,303.1564,87,20.0,Cc1cc(N2CCOC(C(=O)NC3CC3)C2)n2ncnc2n1,4
pos,val,3482,POS-C023517,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,[M+H]+,494936,494938,480.17969,138,20.0,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,4
pos,val,3483,POS-C023521,Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccccc2)n1,[M+H]+,144080,144082,349.13289,6,20.0,Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccccc2)n1,6
pos,val,3484,POS-C023526,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,[M+H]+,484561,484563,403.1976,18,15.0,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,7
pos,val,3485,POS-C023532,Cc1cc(NC(=O)C(C)n2nc3c(cc2=O)CCC3)c2ccccc2n1,[M+H]+,283195,283197,349.1659,42,60.0,Cc1cc(NC(=O)C(C)n2nc3c(cc2=O)CCC3)c2ccccc2n1,7
pos,val,3486,POS-C023539,Cc1cc(NC(=O)C2CCCC2)ccc1C(=O)O,[M+H]+,70116,70118,248.12812,14,20.0,Cc1c(C(=O)O)ccc(NC(=O)C2CCCC2)c1,7
pos,val,3487,POS-C023542,Cc1cc(NC(=O)C2CCN(C3CC3)CC2)n(-c2ccccc2F)n1,[M+H]+,261575,261577,343.19287,7,20.0,Cc1nn(-c2ccccc2F)c(NC(=O)C2CCN(C3CC3)CC2)c1,5
pos,val,3488,POS-C023547,Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O,[M+H]+,213879,213881,326.14992,60,20.0,Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O,4
pos,val,3489,POS-C023551,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,[M+H]+,509490,509492,321.0816,21,60.0,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,7
pos,val,3490,POS-C023554,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,[M+H]+,535742,535744,357.19212,19,20.0,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,7
pos,val,3491,POS-C023559,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1,[M+H]+,543477,543479,387.21908,15,30.0,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,7
pos,val,3492,POS-C023572,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1,[M+H]+,88527,88529,331.08594,36,20.0,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1,7
pos,val,3493,POS-C023579,Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1,[M+H]+,250510,250512,378.1673,29,20.0,Cc1nn(Cc2ccccc2)c(NC(=O)Cn2cnc3c(cnn3C)c2=O)c1,7
pos,val,3494,POS-C023581,Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1,[M+H]+,31749,31751,263.16148,57,60.0,Cc1nn(C(C)(C)C)c(NC(=O)Cn2cncn2)c1,4
pos,val,3495,POS-C023583,Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,[M+H]+,125617,125619,318.10038,77,15.0,Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,9
pos,val,3496,POS-C023586,Cc1cc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)ccn1,[M+H]+,146293,146295,300.18189,8,30.0,Cc1nccc(NC(=O)N2CCC(Cc3cn(C)nc3)C2)c1,7
pos,val,3497,POS-C023587,Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1,[M+H]+,152958,152960,337.18703,16,15.0,Cc1noc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)c1,4
pos,val,3498,POS-C023589,Cc1cc(NC(=O)N2CCCC(N3CCCC3=O)C2)n(-c2ccccn2)n1,[M+H]+,266005,266007,369.20335,79,20.0,Cc1nn(-c2ccccn2)c(NC(=O)N2CCCC(N3CCCC3=O)C2)c1,4
pos,val,3499,POS-C023604,Cc1cc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)on1,[M+H]+,30519,30521,268.12918,35,20.0,Cc1noc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)c1,4
pos,val,3500,POS-C023613,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,[M+H]+,484391,484393,356.19687,31,60.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,7
pos,val,3501,POS-C023623,Cc1cc(NC(=O)c2c(F)cccc2Cl)ccc1N1CCCCC1=O,[M+H]+,244750,244752,361.11136,4,15.0,Cc1cc(NC(=O)c2c(F)cccc2Cl)ccc1N1CCCCC1=O,3
pos,val,3502,POS-C023627,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1,[M+H]+,465602,465604,357.07489,90,60.0,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,7
pos,val,3503,POS-C023630,Cc1cc(NC(=O)c2ccc(F)c(C)n2)n(-c2ccccc2)n1,[M+H]+,162024,162026,311.13027,91,20.0,Cc1cc(NC(=O)c2ccc(F)c(C)n2)n(-c2ccccc2)n1,7
pos,val,3504,POS-C023634,Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1,[M+H]+,160345,160347,319.13018,68,45.0,Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1,7
pos,val,3505,POS-C023645,Cc1cc(NC(=O)c2cccn2C)ccc1C(=O)O,[M+H]+,61645,61647,259.10772,29,30.0,Cc1c(C(=O)O)ccc(NC(=O)c2cccn2C)c1,7
pos,val,3506,POS-C023653,Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br,[M+H]+,198623,198625,381.03455,10,20.0,Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br,4
pos,val,3507,POS-C023656,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O,[M+H]+,505169,505171,263.04849,12,20.0,Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1,4
pos,val,3508,POS-C023671,Cc1cc(NC2CCN(c3ncnc4c3CCCC4)CC2)ncn1,[M+H]+,232230,232232,325.21352,12,30.0,Cc1cc(NC2CCN(c3ncnc4c3CCCC4)CC2)ncn1,8
pos,val,3509,POS-C023674,Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1,[M+H]+,124970,124972,338.11824,89,60.0,Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1,7
pos,val,3510,POS-C023689,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,[M+H]+,477931,477933,314.14002,34,60.0,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,4
pos,val,3511,POS-C023692,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,[M+H]+,513214,513216,326.11824,34,60.0,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,12
pos,val,3512,POS-C023706,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,[M+H]+,358095,358097,465.21796,4,20.0,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,4
pos,val,3513,POS-C023717,Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1,[M+H]+,203551,203553,355.14773,16,30.0,Cc1cc(Nc2c(F)cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1,7
pos,val,3514,POS-C023732,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,[M+H]+,545058,545060,412.13908,126,20.0,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,4
pos,val,3515,POS-C023736,Cc1cc(O)cc(=O)n1CCC(=O)O,[M+H]+,440721,440723,198.07608,55,20.0,Cc1cc(O)cc(=O)n1CCC(=O)O,4
pos,val,3516,POS-C023738,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,[M+H]+,550933,550935,432.18055,12,15.0,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,7
pos,val,3517,POS-C023752,Cc1cc(OC2CCCN(C(=O)OC3CCOCC3)C2)nc(C)n1,[M+H]+,194701,194703,336.19178,16,15.0,Cc1cc(OC2CCCN(C(=O)OC3CCOCC3)C2)nc(C)n1,7
pos,val,3518,POS-C023760,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,[M+H]+,525563,525565,332.14272,13,15.0,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,7
pos,val,3519,POS-C023761,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,[M+H]+,519585,519587,301.1659,23,15.0,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,6
pos,val,3520,POS-C023772,Cc1cc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc(=O)o1,[M+H]+,74873,74875,314.10567,47,20.0,Cc1cc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc(=O)o1,4
pos,val,3521,POS-C023773,Cc1cc(OC2CCN(S(=O)(=O)N3CCOCC3)C2)nc(C)n1,[M+H]+,78447,78449,343.14345,17,20.0,Cc1cc(OC2CCN(S(=O)(=O)N3CCOCC3)C2)nc(C)n1,7
pos,val,3522,POS-C023782,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,[M+H]+,519511,519513,301.1659,103,20.0,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,7
pos,val,3523,POS-C023784,Cc1cc(OC2CN(C(=O)c3cc4ccccc4s3)C2)cc(=O)o1,[M+H]+,202722,202724,342.07945,17,20.0,Cc1cc(OC2CN(C(=O)c3cc4ccccc4s3)C2)cc(=O)o1,4
pos,val,3524,POS-C023792,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,[M+H]+,488488,488490,338.22269,13,20.0,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,7
pos,val,3525,POS-C023793,Cc1cc(OC2CN(S(=O)(=O)CCc3ccccc3)C2)ccn1,[M+H]+,180256,180258,333.12674,38,20.0,Cc1cc(OC2CN(S(=O)(=O)CCc3ccccc3)C2)ccn1,7
pos,val,3526,POS-C023806,Cc1cc(OCC(=O)NC2CCCc3ccccc32)cc(C)c1Cl,[M+H]+,286217,286219,344.14118,13,15.0,Cc1cc(OCC(=O)NC2CCCc3ccccc32)cc(C)c1Cl,4
pos,val,3527,POS-C023821,Cc1cc(OCC2CCCN(C(=O)c3c(C)noc3C)C2)ccn1,[M+H]+,228429,228431,330.18122,9,20.0,Cc1cc(OCC2CCCN(C(=O)c3c(C)noc3C)C2)ccn1,7
pos,val,3528,POS-C023824,Cc1cc(OCC2CCCN(Cc3ccc(C#N)cc3F)C2)ccn1,[M+H]+,286482,286484,340.18197,6,20.0,Cc1cc(OCC2CCCN(Cc3ccc(C#N)cc3F)C2)ccn1,7
pos,val,3529,POS-C023825,Cc1cc(OCC2CCCN(Cc3sc(C)nc3C)C2)ccn1,[M+H]+,233439,233441,332.17911,10,20.0,Cc1cc(OCC2CCCN(Cc3sc(C)nc3C)C2)ccn1,7
pos,val,3530,POS-C023827,Cc1cc(OCC2CCCN(c3nc4ccccc4o3)C2)ccn1,[M+H]+,255980,255982,324.17065,13,15.0,Cc1cc(OCC2CCCN(c3nc4ccccc4o3)C2)ccn1,7
pos,val,3531,POS-C023832,Cc1cc(OCC2CCN(CCn3nccn3)CC2)ccn1,[M+H]+,151454,151456,302.19754,22,20.0,Cc1cc(OCC2CCN(CCn3nccn3)CC2)ccn1,7
pos,val,3532,POS-C023839,Cc1cc(OCC2CCN(c3nnc(C)s3)CC2)ccn1,[M+H]+,107074,107076,305.14306,75,60.0,Cc1cc(OCC2CCN(c3nnc(C)s3)CC2)ccn1,7
pos,val,3533,POS-C023842,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1,[M+H]+,398660,398662,540.15091,17,20.0,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1,4
pos,val,3534,POS-C023851,Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,[M+H]+,328471,328473,458.04913,14,20.0,Cc1c(NC(=O)Nc2cc(Cl)c(Cl)cc2)ccc(OCc2nc3ccccc3s2)c1,4
pos,val,3535,POS-C023853,Cc1cc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)ccc1Cl,[M+H]+,310285,310287,429.11465,33,60.0,Cc1cc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)ccc1Cl,7
pos,val,3536,POS-C023864,Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1,[M+H]+,66731,66733,309.09035,14,20.0,Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1,7
pos,val,3537,POS-C023902,Cc1cc(SCC(=O)Nc2ccccc2F)nc2ccccc12,[M+H]+,201862,201864,327.09619,10,30.0,Cc1cc(SCC(=O)Nc2ccccc2F)nc2ccccc12,7
pos,val,3538,POS-C023908,Cc1cc(SCc2ccccc2)nc(-c2cccnc2)n1,[M+H]+,162642,162644,294.10594,23,45.0,Cc1cc(SCc2ccccc2)nc(-c2cnccc2)n1,7
pos,val,3539,POS-C023917,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,[M+H]+,490471,490473,409.18703,50,60.0,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,7
pos,val,3540,POS-C023919,Cc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,[M+H]+,361637,361639,439.10194,7,20.0,Cc1c(Cl)ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)cc2)c1,4
pos,val,3541,POS-C023925,Cc1cc([N+](=O)[O-])cnc1Oc1ccc(-n2cccn2)cc1,[M+H]+,84353,84355,297.09822,73,45.0,Cc1cc([N+](=O)[O-])cnc1Oc1ccc(-n2cccn2)cc1,7
pos,val,3542,POS-C023927,Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1,[M+H]+,93296,93298,257.12845,14,15.0,Cc1cc2c(cc1NC(=O)C1CC1)c(C)cc(=O)[nH]2,4
pos,val,3543,POS-C023928,Cc1cc2[nH]c(C(=O)Nc3ccccc3Br)c(CN(C)C)c2s1,[M+H]+,169852,169854,392.04267,76,60.0,Cc1cc2c(s1)c(CN(C)C)c(C(=O)Nc1ccccc1Br)[nH]2,7
pos,val,3544,POS-C023935,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,[M+H]+,248889,248891,371.15139,72,60.0,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)c2F)[nH]1,7
pos,val,3545,POS-C023940,Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1,[M+H]+,25535,25537,264.08012,6,20.0,Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1,7
pos,val,3546,POS-C023942,Cc1cc2c(N3CCN(CC(C)(O)C(F)(F)F)CC3)ncnc2s1,[M+H]+,102373,102375,361.13044,20,45.0,Cc1cc2c(N3CCN(CC(C)(O)C(F)(F)F)CC3)ncnc2s1,7
pos,val,3547,POS-C023946,Cc1cc2c(N3CCN(c4ncnc5c4ncn5C)CC3)nccn2n1,[M+H]+,177887,177889,350.18362,56,20.0,Cc1cc2c(N3CCN(c4ncnc5c4ncn5C)CC3)nccn2n1,7
pos,val,3548,POS-C023976,Cc1cc2c(cnn2C2CCCCO2)c(Br)c1C,[M+H]+,67818,67820,309.0597,18,20.0,Cc1cc2c(cnn2C2CCCCO2)c(Br)c1C,4
pos,val,3549,POS-C023988,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1,[M+H]+,544876,544878,369.18222,40,60.0,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,5
pos,val,3550,POS-C023989,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,[M+H]+,369086,369088,481.20164,8,20.0,Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1,9
pos,val,3551,POS-C023998,Cc1cc2ccccc2nc1C(=O)N1CC2CC1C2c1ocnc1C(N)=O,[M+H]+,278338,278340,363.14517,4,20.0,Cc1cc2ccccc2nc1C(=O)N1CC2CC1C2c1c(C(N)=O)nco1,7
pos,val,3552,POS-C024006,Cc1cc2nc(C)c(CCC(=O)O)c(C)n2n1,[M+H]+,27642,27644,234.1237,150,20.0,Cc1nn2c(C)c(CCC(=O)O)c(C)nc2c1,4
pos,val,3553,POS-C024026,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,[M+H]+,267894,267896,384.21425,150,20.0,Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cnc2c1,12
pos,val,3554,POS-C024040,Cc1cc2ncn(CC(O)COCc3ccccc3)c2cc1C,[M+H]+,258935,258937,311.1754,22,60.0,Cc1cc2ncn(CC(O)COCc3ccccc3)c2cc1C,7
pos,val,3555,POS-C024044,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,[M+H]+,460120,460122,336.14887,4,20.0,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,4
pos,val,3556,POS-C024055,Cc1cc2occ(C(=O)NC3CC(N(CC(=O)O)CC4CC4)C3)c2cc1C,[M+H]+,321763,321765,371.19653,72,20.0,Cc1cc2c(cc1C)c(C(=O)NC1CC(N(CC(=O)O)CC3CC3)C1)co2,4
pos,val,3557,POS-C024056,Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C,[M+H]+,311993,311995,352.15433,33,20.0,Cc1cc2c(cc1C)c(CC(=O)NC(Cc1ccccc1)C(=O)O)co2,4
pos,val,3558,POS-C024057,Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl,[M+H]+,118620,118622,317.05099,129,20.0,Cc1cc2c(cc1Cl)nc(NC(=O)Cc1ccccc1)s2,4
pos,val,3559,POS-C024068,Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1,[M+H]+,99414,99416,339.08316,8,20.0,Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1,4
pos,val,3560,POS-C024071,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1,[M+H]+,239351,239353,304.12445,150,20.0,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1,5
pos,val,3561,POS-C024077,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1,[M+H]+,518260,518262,311.16148,11,60.0,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,7
pos,val,3562,POS-C024085,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,[M+H]+,482144,482146,366.14483,35,20.0,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,4
pos,val,3563,POS-C024090,Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c(C)c1,[M+H]+,308425,308427,317.16484,150,20.0,Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c(C)c1,7
pos,val,3564,POS-C024105,Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1,[M+H]+,218791,218793,325.1659,40,60.0,Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1,7
pos,val,3565,POS-C024111,Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1,[M+H]+,313385,313387,335.15765,150,20.0,Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1,9
pos,val,3566,POS-C024115,Cc1ccc(-c2cc3c(N4CCC(C(=O)NC(C)C)CC4)nccn3n2)c(C)c1,[M+H]+,358972,358974,392.24449,6,45.0,Cc1ccc(-c2cc3c(N4CCC(C(=O)NC(C)C)CC4)nccn3n2)c(C)c1,7
pos,val,3567,POS-C024116,Cc1ccc(-c2cc3c(N4CCCC(C(=O)NCC5CC5)C4)nccn3n2)c(C)c1,[M+H]+,369528,369530,404.24449,6,20.0,Cc1ccc(-c2cc3c(N4CCCC(C(=O)NCC5CC5)C4)nccn3n2)c(C)c1,7
pos,val,3568,POS-C024117,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,[M+H]+,553161,553163,486.29758,10,60.0,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,4
pos,val,3569,POS-C024120,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,[M+H]+,532584,532586,335.1058,82,20.0,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,6
pos,val,3570,POS-C024129,Cc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)C)c(F)c2)cc1C,[M+H]+,288994,288996,343.18163,10,60.0,Cc1c(C)cc(-c2cc(F)c(C(=O)NCCC(=O)N(C)C)cc2)cc1,7
pos,val,3571,POS-C024138,Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)cc1,[M+H]+,333142,333144,332.1645,30,60.0,Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)cc1,7
pos,val,3572,POS-C024140,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,[M+H]+,263311,263313,330.15223,27,20.0,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,4
pos,val,3573,POS-C024142,Cc1ccc(-c2ccc(SCC(=O)N3CCCCC3)nn2)c(C)c1,[M+H]+,262586,262588,342.16346,15,20.0,Cc1ccc(-c2ccc(SCC(=O)N3CCCCC3)nn2)c(C)c1,4
pos,val,3574,POS-C024161,Cc1ccc(-c2csc3c(=O)n(Cc4ccccn4)cnc23)cc1,[M+H]+,240399,240401,334.10086,9,20.0,Cc1ccc(-c2csc3c2ncn(Cc2ccccn2)c3=O)cc1,15
pos,val,3575,POS-C024168,Cc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1,[M+H]+,225479,225481,327.18155,20,20.0,Cc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1,4
pos,val,3576,POS-C024169,Cc1ccc(-c2nc(C(=O)N3CCCCC3C)cs2)n1C,[M+H]+,146093,146095,304.14781,17,20.0,Cc1ccc(-c2nc(C(=O)N3CCCCC3C)cs2)n1C,7
pos,val,3577,POS-C024170,Cc1ccc(-c2nc(C(=O)NCC(N)C3CC3)cs2)o1,[M+H]+,68836,68838,292.11142,84,20.0,Cc1ccc(-c2nc(C(=O)NCC(N)C3CC3)cs2)o1,4
pos,val,3578,POS-C024173,Cc1ccc(-c2nc(C(=O)O)cs2)o1,[M+H]+,444991,444993,210.02194,13,20.0,Cc1ccc(-c2nc(C(=O)O)cs2)o1,7
pos,val,3579,POS-C024190,Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,[M+H]+,385521,385523,423.22917,4,20.0,Cc1ccc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1,4
pos,val,3580,POS-C024191,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,[M+H]+,308950,308952,345.17099,15,20.0,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,15
pos,val,3581,POS-C024192,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1,[M+H]+,354053,354055,401.20844,32,45.0,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1,7
pos,val,3582,POS-C024196,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,[M+H]+,534481,534483,320.18697,9,15.0,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,4
pos,val,3583,POS-C024209,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,[M+H]+,515558,515560,337.08661,100,20.0,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,9
pos,val,3584,POS-C024213,Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1,[M+H]+,247097,247099,335.15025,5,60.0,Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1,6
pos,val,3585,POS-C024220,Cc1ccc(-c2nnc(N3CCCC3)c3ccccc23)cc1C,[M+H]+,284761,284763,304.18082,150,60.0,Cc1ccc(-c2nnc(N3CCCC3)c3ccccc23)cc1C,5
pos,val,3586,POS-C024221,Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1,[M+H]+,55064,55066,363.97499,3,20.0,Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1,3
pos,val,3587,POS-C024233,Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1,[M+H]+,267663,267665,356.2081,31,20.0,Cc1ccc(-c2nn(CC(=O)NC3CCCC34CCOCC4)nn2)cc1,4
pos,val,3588,POS-C024239,Cc1ccc(-c2noc(C3CC(=O)N(Cc4ccco4)C3)n2)cc1,[M+H]+,207379,207381,324.13427,26,60.0,Cc1ccc(-c2noc(C3CC(=O)N(Cc4ccco4)C3)n2)cc1,4
pos,val,3589,POS-C024241,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,[M+H]+,454788,454790,339.11215,18,30.0,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,7
pos,val,3590,POS-C024242,Cc1ccc(-c2noc(CCC3CCNC3)n2)cc1F,[M+H]+,98779,98781,276.15067,20,20.0,Cc1c(F)cc(-c2noc(CCC3CCNC3)n2)cc1,7
pos,val,3591,POS-C024243,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,[M+H]+,531674,531676,315.21794,18,60.0,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,6
pos,val,3592,POS-C024247,Cc1ccc(-c2nocc2CCC(=O)NCc2cccs2)cc1,[M+H]+,210062,210064,327.11617,28,60.0,Cc1ccc(-c2nocc2CCC(=O)NCc2cccs2)cc1,4
pos,val,3593,POS-C024250,Cc1ccc(-c2ocnc2C(=O)Nc2cc(C)nc(C)c2)cc1,[M+H]+,206804,206806,308.13935,21,45.0,Cc1ccc(-c2c(C(=O)Nc3cc(C)nc(C)c3)nco2)cc1,7
pos,val,3594,POS-C024256,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,[M+H]+,374534,374536,443.17138,18,30.0,Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1,14
pos,val,3595,POS-C024275,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C,[M+H]+,453740,453742,244.09682,104,20.0,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,5
pos,val,3596,POS-C024277,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,[M+H]+,497871,497873,470.29144,44,30.0,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,4
pos,val,3597,POS-C024288,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,[M+H]+,548804,548806,415.17647,55,60.0,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,5
pos,val,3598,POS-C024297,Cc1ccc(-n2nc(C(=O)O)cc2C)cc1,[M+H]+,24117,24119,217.09715,13,20.0,Cc1ccc(-n2nc(C(=O)O)cc2C)cc1,5
pos,val,3599,POS-C024300,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,[M+H]+,395635,395637,478.28127,5,20.0,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,4
pos,val,3600,POS-C024301,Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)c2C)cc1,[M+H]+,357936,357938,473.16756,43,30.0,Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)c2C)cc1,4
pos,val,3601,POS-C024317,Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)N4CCOCC4)c32)cc1,[M+H]+,257296,257298,384.14887,114,20.0,Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)N4CCOCC4)c32)cc1,4
pos,val,3602,POS-C024320,Cc1ccc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1Cl,[M+H]+,161482,161484,355.10686,17,45.0,Cc1c(Cl)cc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1,6
pos,val,3603,POS-C024324,Cc1ccc(-n2nnc(C(=O)NCc3cccnc3)c2C)c(C)c1,[M+H]+,214869,214871,322.16624,67,20.0,Cc1ccc(-n2nnc(C(=O)NCc3cccnc3)c2C)c(C)c1,4
pos,val,3604,POS-C024326,Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1,[M+H]+,43414,43416,246.1237,19,15.0,Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1,7
pos,val,3605,POS-C024330,Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1,[M+H]+,25440,25442,232.10805,150,20.0,Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1,7
pos,val,3606,POS-C024339,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,[M+H]+,531846,531848,343.22409,34,20.0,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,4
pos,val,3607,POS-C024341,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,[M+H]+,284045,284047,446.12574,19,20.0,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,4
pos,val,3608,POS-C024356,Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1,[M+H]+,226512,226514,255.17434,46,20.0,Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1,4
pos,val,3609,POS-C024364,Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1,[M+H]+,241653,241655,321.12337,30,30.0,Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1,7
pos,val,3610,POS-C024376,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,[M+H]+,523559,523561,332.11603,18,20.0,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,6
pos,val,3611,POS-C024385,Cc1ccc(Br)c(C(=O)N2CCC(C(=O)N(C)c3ccccc3)C2)c1,[M+H]+,284009,284011,401.08592,41,20.0,Cc1cc(C(=O)N2CCC(C(=O)N(C)c3ccccc3)C2)c(Br)cc1,7
pos,val,3612,POS-C024386,Cc1ccc(Br)c(S(=O)(=O)N(C)C2CCCc3nc(C)sc32)c1,[M+H]+,136508,136510,415.01441,91,20.0,Cc1cc(S(=O)(=O)N(C)C2CCCc3c2sc(C)n3)c(Br)cc1,7
pos,val,3613,POS-C024398,Cc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1,[M+H]+,304602,304604,332.12812,19,20.0,Cc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1,7
pos,val,3614,POS-C024416,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,[M+H]+,481620,481622,348.11651,23,45.0,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,4
pos,val,3615,POS-C024423,Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,[M+H]+,408793,408795,517.22525,150,20.0,Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1,7
pos,val,3616,POS-C024432,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1F,[M+H]+,66255,66257,266.1187,6,30.0,Cc1c(F)cc(C(=O)N2CCC(C)(C(=O)O)C2)cc1,7
pos,val,3617,POS-C024447,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,[M+H]+,514416,514418,273.17099,44,60.0,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,7
pos,val,3618,POS-C024464,Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)C(C)C2)cc1C,[M+H]+,357636,357638,365.22235,19,60.0,Cc1c(C)cc(C(=O)N2CCN(C(=O)c3cc(C)c(C)cc3)C(C)C2)cc1,4
pos,val,3619,POS-C024475,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,[M+H]+,451586,451588,327.01612,29,20.0,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,9
pos,val,3620,POS-C024476,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,[M+H]+,456862,456864,335.07279,27,60.0,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,4
pos,val,3621,POS-C024491,Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1,[M+H]+,187281,187283,319.16523,16,60.0,Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1,12
pos,val,3622,POS-C024496,Cc1ccc(C(=O)NCC2(O)CCCCCC2)n1C,[M+H]+,113510,113512,265.19105,49,60.0,Cc1ccc(C(=O)NCC2(O)CCCCCC2)n1C,4
pos,val,3623,POS-C024502,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,[M+H]+,530604,530606,312.17065,16,30.0,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,7
pos,val,3624,POS-C024510,Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C,[M+H]+,134773,134775,303.11617,34,20.0,Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C,7
pos,val,3625,POS-C024530,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,[M+H]+,402069,402071,533.22712,7,20.0,Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1,20
pos,val,3626,POS-C024532,Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,[M+H]+,404927,404929,553.17942,150,20.0,Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1,7
pos,val,3627,POS-C024534,Cc1ccc(C(=O)Nc2ccc(SCc3cccnc3)nn2)cc1,[M+H]+,204915,204917,337.11176,10,20.0,Cc1ccc(C(=O)Nc2ccc(SCc3cccnc3)nn2)cc1,7
pos,val,3628,POS-C024537,Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1,[M+H]+,304711,304713,380.0951,26,60.0,Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1,4
pos,val,3629,POS-C024540,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C,[M+H]+,383326,383328,504.17542,85,60.0,Cc1c(Nc2c3cnn(C)c3nc(-c3cnccc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,7
pos,val,3630,POS-C024547,Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1,[M+H]+,117203,117205,330.04624,24,60.0,Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1,7
pos,val,3631,POS-C024551,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1,[M+H]+,458345,458347,352.07841,40,30.0,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,7
pos,val,3632,POS-C024560,Cc1ccc(C(=O)O)cc1CN,[M+H]+,440382,440384,166.08625,33,15.0,Cc1c(CN)cc(C(=O)O)cc1,4
pos,val,3633,POS-C024562,Cc1ccc(C(=O)O)cc1NC(=O)COCC1CC1,[M+H]+,70272,70274,264.12303,37,20.0,Cc1c(NC(=O)COCC2CC2)cc(C(=O)O)cc1,4
pos,val,3634,POS-C024567,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1,[M+H]+,48149,48151,284.0951,17,60.0,Cc1c(S(=O)(=O)N2CCCCC2)cc(C(=O)O)cc1,4
pos,val,3635,POS-C024579,Cc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCOCC2)OCO4)cc1C,[M+H]+,351023,351025,391.16523,150,20.0,Cc1c(C)cc(C(=O)c2c(N3CCOCC3)c3cc4c(cc3nc2)OCO4)cc1,4
pos,val,3636,POS-C024598,Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1,[M+H]+,184962,184964,344.15396,59,60.0,Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1,7
pos,val,3637,POS-C024615,Cc1ccc(C(CNC(=O)c2ccco2)N2CCOCC2)cc1,[M+H]+,224499,224501,315.17032,95,20.0,Cc1ccc(C(CNC(=O)c2ccco2)N2CCOCC2)cc1,8
pos,val,3638,POS-C024616,Cc1ccc(C(CNC(=O)c2cnn(C)c2C2CC2)N2CCCC2)o1,[M+H]+,269036,269038,343.21285,23,20.0,Cc1ccc(C(CNC(=O)c2c(C3CC3)n(C)nc2)N2CCCC2)o1,6
pos,val,3639,POS-C024626,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,[M+H]+,331340,331342,430.1119,126,20.0,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,4
pos,val,3640,POS-C024643,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1,[M+H]+,529849,529851,350.17238,24,60.0,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,7
pos,val,3641,POS-C024656,Cc1ccc(C)c(C(=O)NCC2CCCn3cc(C)nc32)c1,[M+H]+,227287,227289,298.19139,25,60.0,Cc1cc(C(=O)NCC2CCCn3cc(C)nc23)c(C)cc1,7
pos,val,3642,POS-C024665,Cc1ccc(C)c(C2CCCN2C(=O)Nc2cnns2)c1,[M+H]+,101124,101126,303.12741,43,60.0,Cc1cc(C2CCCN2C(=O)Nc2cnns2)c(C)cc1,7
pos,val,3643,POS-C024666,Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCCO4)c3ccccc32)c1,[M+H]+,391540,391542,444.18055,22,60.0,Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCCO4)c3ccccc32)c1,7
pos,val,3644,POS-C024670,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,[M+H]+,521099,521101,309.16312,46,20.0,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,4
pos,val,3645,POS-C024680,Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1,[M+H]+,256626,256628,340.14781,4,30.0,Cc1cc(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c(C)cc1,4
pos,val,3646,POS-C024684,Cc1ccc(C)c(Cn2nc3c(S(=O)(=O)N4CCCCCC4)cccn3c2=O)c1,[M+H]+,322073,322075,415.17984,6,30.0,Cc1ccc(C)c(Cn2nc3c(S(=O)(=O)N4CCCCCC4)cccn3c2=O)c1,4
pos,val,3647,POS-C024686,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1,[M+H]+,290370,290372,350.19754,38,20.0,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1,12
pos,val,3648,POS-C024692,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,[M+H]+,539903,539905,337.20229,8,20.0,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,4
pos,val,3649,POS-C024699,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,[M+H]+,531293,531295,302.17507,50,60.0,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,4
pos,val,3650,POS-C024704,Cc1ccc(C)c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c1,[M+H]+,262589,262591,342.16346,32,60.0,Cc1ccc(C)c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c1,4
pos,val,3651,POS-C024724,Cc1ccc(C)c(OCC(=O)NCc2sc(-c3cccs3)nc2C)c1,[M+H]+,252449,252451,373.1039,16,20.0,Cc1cc(OCC(=O)NCc2c(C)nc(-c3cccs3)s2)c(C)cc1,15
pos,val,3652,POS-C024734,Cc1ccc(C)c(S(=O)(=O)N2CC(Nc3ncccn3)C2)c1,[M+H]+,100359,100361,319.12232,35,45.0,Cc1ccc(C)c(S(=O)(=O)N2CC(Nc3ncccn3)C2)c1,7
pos,val,3653,POS-C024743,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,[M+H]+,525555,525557,332.14272,39,60.0,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,7
pos,val,3654,POS-C024749,Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1,[M+H]+,222222,222224,372.14887,120,20.0,Cc1cc(S(=O)(=O)NCCNc2nnc(-n3cccc3)cc2)c(C)cc1,7
pos,val,3655,POS-C024761,Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12,[M+H]+,368964,368966,485.16756,10,45.0,Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12,4
pos,val,3656,POS-C024766,Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O,[M+H]+,47117,47119,328.07841,150,20.0,Cc1ccc(C)n1-c1c(C(=O)NCCS(N)(=O)=O)ccs1,4
pos,val,3657,POS-C024771,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,[M+H]+,452190,452192,220.13321,142,20.0,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,7
pos,val,3658,POS-C024772,Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)cc1,[M+H]+,378747,378749,405.21727,36,30.0,Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)cc1,4
pos,val,3659,POS-C024781,Cc1ccc(C2C(C)CCCN2CC(=O)O)cc1,[M+H]+,109338,109340,248.1645,53,20.0,Cc1ccc(C2C(C)CCCN2CC(=O)O)cc1,7
pos,val,3660,POS-C024782,Cc1ccc(C2C3C(=O)N(c4c(C)cc(C)cc4C)C(=O)C3N3CCCN23)cc1,[M+H]+,368027,368029,390.2176,150,20.0,Cc1ccc(C2C3C(=O)N(c4c(C)cc(C)cc4C)C(=O)C3N3CCCN23)cc1,7
pos,val,3661,POS-C024788,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(F)cc2)o1,[M+H]+,304167,304169,349.13468,23,60.0,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(F)cc2)o1,4
pos,val,3662,POS-C024795,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,[M+H]+,246512,246514,339.13393,20,20.0,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,4
pos,val,3663,POS-C024804,Cc1ccc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1O,[M+H]+,143673,143675,317.16082,33,60.0,Cc1c(O)cc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1,4
pos,val,3664,POS-C024812,Cc1ccc(CC(=O)NCc2c(C(=O)O)sc3ccccc23)o1,[M+H]+,163008,163010,330.07945,49,60.0,Cc1ccc(CC(=O)NCc2c(C(=O)O)sc3ccccc23)o1,4
pos,val,3665,POS-C024822,Cc1ccc(CC(N)C(=O)O)cc1C,[M+H]+,16840,16842,194.11755,53,60.0,Cc1c(C)cc(CC(N)C(=O)O)cc1,7
pos,val,3666,POS-C024824,Cc1ccc(CC2CCCN2C(=O)NC2CCCc3nc(C)ncc32)cc1,[M+H]+,343257,343259,365.23359,150,20.0,Cc1ccc(CC2CCCN2C(=O)NC2CCCc3nc(C)ncc32)cc1,7
pos,val,3667,POS-C024825,Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C,[M+H]+,379476,379478,420.22817,126,20.0,Cc1c(C)cc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1,7
pos,val,3668,POS-C024826,Cc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1F,[M+H]+,174927,174929,315.16156,12,20.0,Cc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1F,7
pos,val,3669,POS-C024827,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,[M+H]+,468601,468603,335.1224,18,20.0,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,7
pos,val,3670,POS-C024830,Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1,[M+H]+,411245,411247,559.33911,15,60.0,Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1,23
pos,val,3671,POS-C024836,Cc1ccc(CN(C)C(=O)c2cc(C(C)C)[nH]n2)o1,[M+H]+,73438,73440,262.155,118,20.0,Cc1ccc(CN(C)C(=O)c2n[nH]c(C(C)C)c2)o1,4
pos,val,3672,POS-C024840,Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1,[M+H]+,284451,284453,341.16598,13,60.0,Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1,4
pos,val,3673,POS-C024843,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,[M+H]+,44434,44436,234.11247,24,30.0,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,7
pos,val,3674,POS-C024844,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,[M+H]+,539534,539536,335.18664,19,60.0,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,4
pos,val,3675,POS-C024850,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,[M+H]+,545509,545511,429.11722,21,20.0,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,7
pos,val,3676,POS-C024865,Cc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1,[M+H]+,294597,294599,324.20704,41,60.0,Cc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1,7
pos,val,3677,POS-C024872,Cc1ccc(CNC(=O)NC2CCC3(CCOCC3)CC2)c(=O)n1C,[M+H]+,271932,271934,348.22817,12,60.0,Cc1ccc(CNC(=O)NC2CCC3(CCOCC3)CC2)c(=O)n1C,7
pos,val,3678,POS-C024878,Cc1ccc(CNC(=O)c2cc(C(C)C)n3nccc3n2)cc1,[M+H]+,218427,218429,309.17099,26,60.0,Cc1ccc(CNC(=O)c2cc(C(C)C)n3nccc3n2)cc1,7
pos,val,3679,POS-C024882,Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C,[M+H]+,246866,246868,319.15534,22,45.0,Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C,4
pos,val,3680,POS-C024885,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1,[M+H]+,496877,496879,457.22342,5,45.0,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,7
pos,val,3681,POS-C024907,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1,[M+H]+,550914,550916,489.14134,24,20.0,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,7
pos,val,3682,POS-C024924,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,[M+H]+,535274,535276,354.19245,15,15.0,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,7
pos,val,3683,POS-C024927,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,[M+H]+,77710,77712,272.14118,18,20.0,Cc1cc(OCC(O)CNC(C)(C)C)c(Cl)cc1,7
pos,val,3684,POS-C024931,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,[M+H]+,36562,36564,311.02517,64,20.0,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,7
pos,val,3685,POS-C024939,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,[M+H]+,520513,520515,308.15242,10,60.0,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,7
pos,val,3686,POS-C024954,Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1,[M+H]+,166247,166249,333.10005,92,20.0,Cc1c(NC(=O)c2cc(OC3CCOC3)ncc2)cc(Cl)cc1,4
pos,val,3687,POS-C024955,Cc1ccc(Cl)cc1NC(=O)c1csc2c1CCCC2,[M+H]+,126029,126031,306.07139,25,60.0,Cc1ccc(Cl)cc1NC(=O)c1csc2c1CCCC2,7
pos,val,3688,POS-C024958,Cc1ccc(Cl)cc1S(=O)(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,[M+H]+,220229,220231,393.11465,16,20.0,Cc1c(S(=O)(=O)N(C)C2CN(c3nnc4CCCc4c3)C2)cc(Cl)cc1,7
pos,val,3689,POS-C024970,Cc1ccc(Cn2cccc(NC(=O)CC3(O)CCCCC3)c2=O)cc1,[M+H]+,321607,321609,355.20162,12,30.0,Cc1ccc(Cn2cccc(NC(=O)CC3(O)CCCCC3)c2=O)cc1,4
pos,val,3690,POS-C024976,Cc1ccc(F)c(C(=O)NCC(C)(O)C(=O)O)c1,[M+H]+,26637,26639,256.09796,30,20.0,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c(F)cc1,4
pos,val,3691,POS-C024978,Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1,[M+H]+,90116,90118,303.12518,18,20.0,Cc1cc(N2C(=O)NC(C)(Cn3cccn3)C2=O)c(F)cc1,7
pos,val,3692,POS-C024981,Cc1ccc(F)c(OCC(=O)N2CCOC3CCCCC32)c1,[M+H]+,186425,186427,308.16565,22,30.0,Cc1cc(OCC(=O)N2CCOC3CCCCC32)c(F)cc1,7
pos,val,3693,POS-C024983,Cc1ccc(F)cc1C(=O)NC(C)(C)c1cn(C)nn1,[M+H]+,68447,68449,277.14592,94,20.0,Cc1c(C(=O)NC(C)(C)c2cn(C)nn2)cc(F)cc1,4
pos,val,3694,POS-C024988,Cc1ccc(F)cc1C1(c2noc(CNC(=O)C3CC3)n2)CC1,[M+H]+,170940,170942,316.14558,10,30.0,Cc1c(C2(c3noc(CNC(=O)C4CC4)n3)CC2)cc(F)cc1,7
pos,val,3695,POS-C025013,Cc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F,[M+H]+,275304,275306,398.09692,3,60.0,Cc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F,4
pos,val,3696,POS-C025016,Cc1ccc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(C)c1,[M+H]+,281114,281116,414.08116,46,60.0,Cc1cc(C)c(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)cc1,4
pos,val,3697,POS-C025019,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,[M+H]+,490697,490699,435.22515,6,20.0,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,4
pos,val,3698,POS-C025032,Cc1ccc(N2CC(C(=O)Oc3cccc4ccccc34)CC2=O)cc1,[M+H]+,330923,330925,346.14377,47,60.0,Cc1ccc(N2CC(C(=O)Oc3cccc4ccccc34)CC2=O)cc1,7
pos,val,3699,POS-C025041,Cc1ccc(N2CC(N(C)C(=O)Cc3c(C)noc3C)C2)nn1,[M+H]+,146658,146660,316.1768,34,60.0,Cc1ccc(N2CC(N(C)C(=O)Cc3c(C)noc3C)C2)nn1,6
pos,val,3700,POS-C025053,Cc1ccc(N2CC(N(C)C(=O)c3noc4c3CCCC4)C2)nn1,[M+H]+,184758,184760,328.1768,29,30.0,Cc1ccc(N2CC(N(C)C(=O)c3noc4c3CCCC4)C2)nn1,7
pos,val,3701,POS-C025056,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,[M+H]+,452402,452404,323.12847,19,15.0,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,7
pos,val,3702,POS-C025062,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,[M+H]+,487462,487464,350.1863,13,20.0,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,7
pos,val,3703,POS-C025074,Cc1ccc(N2CCC(C(=O)O)C2=O)cc1C,[M+H]+,44268,44270,234.11247,21,20.0,Cc1c(C)cc(N2CCC(C(=O)O)C2=O)cc1,7
pos,val,3704,POS-C025076,Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1,[M+H]+,106643,106645,305.16082,17,15.0,Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1,4
pos,val,3705,POS-C025086,Cc1ccc(N2CCCC2)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)c1,[M+H]+,346113,346115,385.2598,24,20.0,Cc1cc(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)c(N2CCCC2)cc1,7
pos,val,3706,POS-C025093,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,[M+H]+,194366,194368,304.20195,7,20.0,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,8
pos,val,3707,POS-C025109,Cc1ccc(N=c2oc3c(Cl)cc(Cl)cc3cc2C(N)=O)cc1,[M+H]+,156372,156374,347.03486,20,60.0,Cc1ccc(N=c2oc3c(Cl)cc(Cl)cc3cc2C(N)=O)cc1,4
pos,val,3708,POS-C025117,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,[M+H]+,361763,361765,453.12565,28,45.0,Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1,11
pos,val,3709,POS-C025120,Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1,[M+H]+,315657,315659,382.15837,43,30.0,Cc1cc(C)c(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)cc1,4
pos,val,3710,POS-C025123,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O,[M+H]+,528393,528395,329.10513,53,60.0,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,4
pos,val,3711,POS-C025134,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,[M+H]+,524107,524109,330.12707,18,15.0,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,4
pos,val,3712,POS-C025141,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,[M+H]+,126003,126005,306.07139,103,15.0,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,4
pos,val,3713,POS-C025149,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,[M+H]+,139207,139209,318.14483,15,20.0,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,15
pos,val,3714,POS-C025152,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,[M+H]+,483306,483308,339.17032,28,20.0,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,7
pos,val,3715,POS-C025157,Cc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)c(C)c1,[M+H]+,350279,350281,416.15396,17,15.0,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(-n4cccn4)cc3)cc2)cc1,7
pos,val,3716,POS-C025158,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,[M+H]+,247132,247134,367.12232,9,30.0,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,7
pos,val,3717,POS-C025166,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,[M+H]+,178537,178539,366.10375,57,20.0,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,7
pos,val,3718,POS-C025179,Cc1ccc(NC(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1,[M+H]+,283166,283168,349.1659,20,20.0,Cc1ccc(NC(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1,4
pos,val,3719,POS-C025180,Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1,[M+H]+,318197,318199,349.20229,26,20.0,Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1,4
pos,val,3720,POS-C025186,Cc1ccc(NC(=O)N2CCC[C@H]2c2ccon2)cc1,[M+H]+,96234,96236,272.13935,114,20.0,Cc1ccc(NC(=O)N2CCC[C@H]2c2nocc2)cc1,4
pos,val,3721,POS-C025189,Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C,[M+H]+,192637,192639,305.18597,30,30.0,Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C,12
pos,val,3722,POS-C025196,Cc1ccc(NC(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,[M+H]+,343418,343420,397.22342,3,20.0,Cc1ccc(NC(=O)NCC(c2cc3c(cc2)OCO3)N2CCN(C)CC2)cc1,7
pos,val,3723,POS-C025200,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,[M+H]+,519613,519615,301.1659,99,20.0,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,4
pos,val,3724,POS-C025201,Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1,[M+H]+,177849,177851,338.17238,150,20.0,Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1,4
pos,val,3725,POS-C025206,Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1,[M+H]+,86605,86607,348.03422,22,15.0,Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1,4
pos,val,3726,POS-C025215,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,[M+H]+,473896,473898,310.155,23,30.0,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,7
pos,val,3727,POS-C025221,Cc1ccc(NC(=O)[C@@H](C)N)cc1OCC(F)F,[M+H]+,29035,29037,259.12526,21,20.0,Cc1c(OCC(F)F)cc(NC(=O)[C@@H](C)N)cc1,4
pos,val,3728,POS-C025227,Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1,[M+H]+,40378,40380,260.10297,74,20.0,Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1,4
pos,val,3729,POS-C025228,Cc1ccc(NC(=O)c2cc(C(C)C)oc2C)c(C)n1,[M+H]+,142182,142184,273.15975,83,20.0,Cc1nc(C)c(NC(=O)c2c(C)oc(C(C)C)c2)cc1,4
pos,val,3730,POS-C025243,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1,[M+H]+,410448,410450,553.24455,9,20.0,Cc1c(NC(=O)c2cc3c(cc2)nc(OCCN2CCCC2)cc3)cc(NC(=O)c2cc3c(cc2)OCCO3)cc1,7
pos,val,3731,POS-C025249,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1,[M+H]+,303081,303083,314.11755,60,20.0,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1,4
pos,val,3732,POS-C025253,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,[M+H]+,306349,306351,399.11061,30,30.0,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,7
pos,val,3733,POS-C025258,Cc1ccc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1F,[M+H]+,167049,167051,341.15206,83,20.0,Cc1c(F)cc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1,7
pos,val,3734,POS-C025261,Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl,[M+H]+,118777,118779,313.08506,29,20.0,Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl,4
pos,val,3735,POS-C025270,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,[M+H]+,65469,65471,338.08369,115,20.0,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,7
pos,val,3736,POS-C025280,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,[M+H]+,149303,149305,335.15362,6,20.0,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,7
pos,val,3737,POS-C025285,Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1C,[M+H]+,234252,234254,336.16279,19,20.0,Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1C,4
pos,val,3738,POS-C025286,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,[M+H]+,39127,39129,340.99539,50,20.0,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,4
pos,val,3739,POS-C025307,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl,[M+H]+,456139,456141,285.09015,86,60.0,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,4
pos,val,3740,POS-C025313,Cc1ccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1C,[M+H]+,283541,283543,345.18222,111,60.0,Cc1c(C)cc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1,6
pos,val,3741,POS-C025335,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,[M+H]+,541999,542001,320.1645,39,20.0,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,4
pos,val,3742,POS-C025338,Cc1ccc(OC2CCCN(C(=O)C3CC(=O)N(C)C3)C2)nn1,[M+H]+,149442,149444,319.17647,69,15.0,Cc1ccc(OC2CCCN(C(=O)C3CC(=O)N(C)C3)C2)nn1,7
pos,val,3743,POS-C025343,Cc1ccc(OC2CCCN(C(=O)c3ccsc3)C2)nn1,[M+H]+,96392,96394,304.11142,52,20.0,Cc1ccc(OC2CCCN(C(=O)c3ccsc3)C2)nn1,4
pos,val,3744,POS-C025372,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,[M+H]+,482601,482603,357.1609,79,20.0,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,7
pos,val,3745,POS-C025373,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,[M+H]+,221250,221252,328.16557,22,30.0,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,7
pos,val,3746,POS-C025377,Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C,[M+H]+,119995,119997,348.0568,3,45.0,Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C,4
pos,val,3747,POS-C025381,Cc1ccc(OCC(=O)Nc2ncc(-c3ccccn3)s2)c(C)c1,[M+H]+,207109,207111,340.11142,53,60.0,Cc1cc(C)c(OCC(=O)Nc2ncc(-c3ccccn3)s2)cc1,7
pos,val,3748,POS-C025382,Cc1ccc(OCC(O)CN(CCO)Cc2ccccc2)c(C)c1,[M+H]+,298499,298501,330.20637,71,60.0,Cc1cc(C)c(OCC(O)CN(CCO)Cc2ccccc2)cc1,7
pos,val,3749,POS-C025391,Cc1ccc(OCC2CCN(C(=O)c3cc(C)c(F)cn3)C2)nn1,[M+H]+,174944,174946,331.15648,25,30.0,Cc1ccc(OCC2CCN(C(=O)c3cc(C)c(F)cn3)C2)nn1,7
pos,val,3750,POS-C025394,Cc1ccc(OCC2CCN(C(=O)c3cccc(Br)c3)C2)nn1,[M+H]+,169826,169828,376.06552,16,20.0,Cc1ccc(OCC2CCN(C(=O)c3cccc(Br)c3)C2)nn1,4
pos,val,3751,POS-C025396,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,[M+H]+,530067,530069,416.12502,72,20.0,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,7
pos,val,3752,POS-C025400,Cc1ccc(OCC2CCN(c3nc4ccc(F)cc4o3)C2)nn1,[M+H]+,166986,166988,329.14083,65,60.0,Cc1ccc(OCC2CCN(c3nc4ccc(F)cc4o3)C2)nn1,4
pos,val,3753,POS-C025402,Cc1ccc(OCC2CCN(c3ncccc3C#N)CC2)nn1,[M+H]+,177117,177119,310.16624,18,20.0,Cc1ccc(OCC2CCN(c3ncccc3C#N)CC2)nn1,7
pos,val,3754,POS-C025405,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C,[M+H]+,542790,542792,368.19687,19,20.0,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,7
pos,val,3755,POS-C025406,Cc1ccc(OCCCC(=O)NCCc2ccccc2)c(C)c1,[M+H]+,295900,295902,312.19581,13,20.0,Cc1ccc(OCCCC(=O)NCCc2ccccc2)c(C)c1,7
pos,val,3756,POS-C025417,Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1,[M+H]+,140193,140195,346.13322,61,45.0,Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1,7
pos,val,3757,POS-C025421,Cc1ccc(OCc2cccc(C(=O)N3CC(C#N)C3)c2)cn1,[M+H]+,206793,206795,308.13935,72,20.0,Cc1ncc(OCc2cc(C(=O)N3CC(C#N)C3)ccc2)cc1,4
pos,val,3758,POS-C025423,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,[M+H]+,522860,522862,341.10667,42,30.0,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,7
pos,val,3759,POS-C025426,Cc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1,[M+H]+,84397,84399,329.05253,34,20.0,Cc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1,4
pos,val,3760,POS-C025439,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1,[M+H]+,241842,241844,417.05734,45,60.0,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1,7
pos,val,3761,POS-C025441,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1,[M+H]+,242294,242296,325.08929,66,20.0,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1,4
pos,val,3762,POS-C025450,Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1,[M+H]+,121214,121216,315.07979,55,60.0,Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1,7
pos,val,3763,POS-C025454,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C,[M+H]+,510593,510595,295.11109,30,30.0,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,7
pos,val,3764,POS-C025464,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1,[M+H]+,320205,320207,448.13592,42,20.0,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1,4
pos,val,3765,POS-C025466,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2cccc(C)c2)cc1,[M+H]+,371310,371312,429.22064,14,30.0,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2cccc(C)c2)cc1,7
pos,val,3766,POS-C025472,Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1,[M+H]+,147069,147071,404.16117,102,20.0,Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1,4
pos,val,3767,POS-C025477,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(c3ccccn3)CC2)cc1,[M+H]+,318683,318685,429.1591,15,45.0,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(c3ccccn3)CC2)cc1,7
pos,val,3768,POS-C025489,Cc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)cc1,[M+H]+,315777,315779,398.15329,20,60.0,Cc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)cc1,4
pos,val,3769,POS-C025492,Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F,[M+H]+,50049,50051,351.0843,19,60.0,Cc1c(F)cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1,4
pos,val,3770,POS-C025498,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,[M+H]+,4102,4104,276.03588,41,60.0,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,7
pos,val,3771,POS-C025503,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,[M+H]+,48111,48113,284.0951,21,15.0,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,7
pos,val,3772,POS-C025507,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,[M+H]+,364525,364527,439.14862,5,20.0,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,7
pos,val,3773,POS-C025508,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1,[M+H]+,150846,150848,338.15329,14,30.0,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1,7
pos,val,3774,POS-C025512,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1,[M+H]+,367390,367392,451.17984,40,30.0,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1,7
pos,val,3775,POS-C025516,Cc1ccc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1C,[M+H]+,74852,74854,314.10567,23,20.0,Cc1c(C)cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1,4
pos,val,3776,POS-C025522,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCC2)cc1,[M+H]+,287139,287141,371.14239,31,60.0,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCC2)cc1,7
pos,val,3777,POS-C025524,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,[M+H]+,108738,108740,324.13764,22,20.0,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,7
pos,val,3778,POS-C025530,Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1,[M+H]+,121573,121575,343.08594,8,20.0,Cc1ccc(S(=O)(=O)NC(=O)c2nn(-c3ccccc3)nc2)cc1,4
pos,val,3779,POS-C025534,Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O,[M+H]+,110861,110863,423.08903,27,30.0,Cc1c(N(C)S(C)(=O)=O)c(C)c(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1,4
pos,val,3780,POS-C025543,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,[M+H]+,289059,289061,391.14862,39,20.0,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,7
pos,val,3781,POS-C025553,Cc1ccc(S(=O)(=O)NC[Si](C)(C)Cc2ccccc2)cc1,[M+H]+,191689,191691,334.12915,69,20.0,Cc1ccc(S(=O)(=O)NC[Si](C)(C)Cc2ccccc2)cc1,4
pos,val,3782,POS-C025563,Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1,[M+H]+,188281,188283,347.15362,21,60.0,Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1,7
pos,val,3783,POS-C025572,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1,[M+H]+,334249,334251,411.1373,20,45.0,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1,7
pos,val,3784,POS-C025581,Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1,[M+H]+,411025,411027,613.25781,13,30.0,Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ncc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)cc1,7
pos,val,3785,POS-C025586,Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCCC2)cc1C,[M+H]+,313102,313104,367.14747,20,20.0,Cc1c(C)cc(S(=O)(=O)c2c(N3CCCC3)c3ccccc3nc2)cc1,7
pos,val,3786,POS-C025590,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC2)c2cc(Cl)ccc23)cc1C,[M+H]+,307873,307875,442.1099,4,20.0,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC2)c2cc(Cl)ccc23)cc1C,2
pos,val,3787,POS-C025594,Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1,[M+H]+,203741,203743,390.09183,31,20.0,Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1,4
pos,val,3788,POS-C025598,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1,[M+H]+,329176,329178,424.11257,73,20.0,Cc1c(C(=O)Nc2ccc(-c3nc4c(cccc4F)[nH]3)cc2)cc(S(C)(=O)=O)cc1,5
pos,val,3789,POS-C025599,Cc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1,[M+H]+,97750,97752,308.07735,31,60.0,Cc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1,7
pos,val,3790,POS-C025608,Cc1ccc(SCCC(=O)NCCC2=CCCCC2)cc1,[M+H]+,234414,234416,304.17296,29,60.0,Cc1ccc(SCCC(=O)NCCC2=CCCCC2)cc1,7
pos,val,3791,POS-C025623,Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1,[M+H]+,399639,399641,488.24786,24,20.0,Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1,7
pos,val,3792,POS-C025626,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1,[M+H]+,491022,491024,476.19622,16,60.0,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,3
pos,val,3793,POS-C025630,Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1,[M+H]+,277088,277090,440.07166,61,20.0,Cc1cc2c(cc1)[nH]c(-c1nc(CCN(C)C(=O)c3cc(Br)cnc3)no1)c2,4
pos,val,3794,POS-C025642,Cc1ccc2[nH]cc(CCC(=O)N3CCN4C(=O)NC(=O)C4C3)c2c1,[M+H]+,219014,219016,341.16082,22,60.0,Cc1cc2c(cc1)[nH]cc2CCC(=O)N1CCN2C(=O)NC(=O)C2C1,4
pos,val,3795,POS-C025648,Cc1ccc2[nH]nc(C(=O)O)c2c1,[M+H]+,445497,445499,177.06585,119,20.0,Cc1cc2c(cc1)[nH]nc2C(=O)O,4
pos,val,3796,POS-C025653,Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C,[M+H]+,160504,160506,283.09648,34,60.0,Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2,14
pos,val,3797,POS-C025657,Cc1ccc2c(C(=O)NC3CCN(C)CC3)cc(NC(=O)C(C)C)cc2n1,[M+H]+,324201,324203,369.2285,42,60.0,Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NC3CCN(C)CC3)c2cc1,4
pos,val,3798,POS-C025667,Cc1ccc2c(Cl)c(C(=O)Nc3nc(C)cs3)sc2c1,[M+H]+,56274,56276,323.00741,17,30.0,Cc1ccc2c(Cl)c(C(=O)Nc3nc(C)cs3)sc2c1,7
pos,val,3799,POS-C025669,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,[M+H]+,512402,512404,313.0963,8,20.0,Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2,9
pos,val,3800,POS-C025675,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,[M+H]+,527382,527384,311.09457,22,20.0,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,5
pos,val,3801,POS-C025676,Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1,[M+H]+,282441,282443,321.15975,24,20.0,Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1,6
pos,val,3802,POS-C025678,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,[M+H]+,377087,377089,463.20032,25,60.0,Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2,3
pos,val,3803,POS-C025687,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O,[M+H]+,466077,466079,310.11862,32,60.0,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,4
pos,val,3804,POS-C025691,Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCC(C(=O)NCc3ccc(F)cc3)CC1)C2=O,[M+H]+,386183,386185,466.21366,6,20.0,Cc1cc2c(cc1)C(=O)N(CCCC(=O)N1CCC(C(=O)NCc3ccc(F)cc3)CC1)C2=O,7
pos,val,3805,POS-C025694,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2,[M+H]+,492525,492527,364.19072,150,20.0,Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1,4
pos,val,3806,POS-C025715,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,[M+H]+,232884,232886,256.20598,9,20.0,Cc1cc2c(cc1)C[C@H]1[C@H]3CCCC[C@@]23CCN1C,7
pos,val,3807,POS-C025724,Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2,[M+H]+,286262,286264,408.10308,5,20.0,Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2,14
pos,val,3808,POS-C025730,Cc1ccc2cc(C(=O)O)ccc2n1,[M+H]+,448866,448868,188.07061,45,60.0,Cc1nc2c(cc1)cc(C(=O)O)cc2,5
pos,val,3809,POS-C025731,Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,[M+H]+,287502,287504,319.19172,16,30.0,Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,8
pos,val,3810,POS-C025733,Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1,[M+H]+,368040,368042,390.2176,127,20.0,Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1,7
pos,val,3811,POS-C025743,Cc1ccc2cccc(NC(=O)c3cc4ccccc4o3)c2n1,[M+H]+,239431,239433,303.1128,34,60.0,Cc1ccc2cccc(NC(=O)c3cc4ccccc4o3)c2n1,7
pos,val,3812,POS-C025757,Cc1ccc2nc(C(=O)N3CCN(c4ccnc(C)n4)CC3)ccc2c1,[M+H]+,285228,285230,348.18189,20,20.0,Cc1cc2c(cc1)nc(C(=O)N1CCN(c3nc(C)ncc3)CC1)cc2,7
pos,val,3813,POS-C025765,Cc1ccc2nc(C)c(C(=O)O)cc2c1,[M+H]+,23035,23037,202.08625,16,20.0,Cc1cc2cc(C(=O)O)c(C)nc2cc1,5
pos,val,3814,POS-C025781,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,[M+H]+,295666,295668,448.14716,7,30.0,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,7
pos,val,3815,POS-C025784,Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1,[M+H]+,204048,204050,325.10053,6,20.0,Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1,12
pos,val,3816,POS-C025790,Cc1ccc2nc(NCCCN)c3ncc(C)n3c2c1,[M+H]+,103569,103571,270.17132,59,60.0,Cc1cc2c(cc1)nc(NCCCN)c1ncc(C)n12,7
pos,val,3817,POS-C025798,Cc1ccc2nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3c(=O)n2c1,[M+H]+,329952,329954,439.099,3,30.0,Cc1ccc2nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3c(=O)n2c1,4
pos,val,3818,POS-C025799,Cc1ccc2nc3sc(C(=O)NCC4CCCO4)cc3c(=O)n2c1,[M+H]+,167942,167944,344.10634,19,20.0,Cc1cn2c(=O)c3c(nc2cc1)sc(C(=O)NCC1CCCO1)c3,9
pos,val,3819,POS-C025800,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,[M+H]+,533054,533056,320.13935,11,30.0,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,7
pos,val,3820,POS-C025802,Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n2c1,[M+H]+,202188,202190,338.11353,18,30.0,Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n2c1,4
pos,val,3821,POS-C025806,Cc1ccc2ncccc2c1S(=O)(=O)N1CCNC(=O)C1c1ccc(C(F)(F)F)cc1,[M+H]+,305061,305063,450.10937,49,45.0,Cc1c(S(=O)(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c2c(cc1)nccc2,4
pos,val,3822,POS-C025818,Cc1ccc2oc(C(=O)N3CCCCC3c3ncon3)cc2n1,[M+H]+,128188,128190,313.12952,8,20.0,Cc1nc2c(cc1)oc(C(=O)N1CCCCC1c1nocn1)c2,7
pos,val,3823,POS-C025819,Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1,[M+H]+,88057,88059,287.10263,10,60.0,Cc1cc2c(cc1)oc(C(=O)NC1CCC(=O)NC1=O)c2,4
pos,val,3824,POS-C025829,Cc1ccc2oc(NC3CCC(=O)NC3=O)nc2c1,[M+H]+,40383,40385,260.10297,72,20.0,Cc1cc2c(cc1)oc(NC1CCC(=O)NC1=O)n2,7
pos,val,3825,POS-C025834,Cc1ccc2sc(N(Cc3ccccn3)C(=O)Cn3c(=O)oc4ccccc43)nc2c1C,[M+H]+,362538,362540,445.13289,3,30.0,Cc1ccc2sc(N(Cc3ccccn3)C(=O)Cn3c(=O)oc4ccccc43)nc2c1C,3
pos,val,3826,POS-C025837,Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1,[M+H]+,284880,284882,336.17065,31,60.0,Cc1nc(-c2c(-c3cc4c(cc3)OCO4)nc(C(C)(C)C)[nH]2)ccc1,5
pos,val,3827,POS-C025841,Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1,[M+H]+,277623,277625,364.15681,92,20.0,Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1,3
pos,val,3828,POS-C025842,Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1,[M+H]+,158114,158116,288.12437,30,20.0,Cc1nc(-c2c(-c3nc4c(cc3)nccc4)cn[nH]2)ccc1,17
pos,val,3829,POS-C025855,Cc1cccc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)c1,[M+H]+,225383,225385,327.18155,3,20.0,Cc1cc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)ccc1,7
pos,val,3830,POS-C025862,Cc1cccc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)n1,[M+H]+,74355,74357,306.13831,30,30.0,Cc1nc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)ccc1,7
pos,val,3831,POS-C025868,Cc1cccc(-c2nc3nc(C)cc(Nc4cccc5nsnc45)n3n2)c1,[M+H]+,240686,240688,374.11824,80,60.0,Cc1cc(-c2nn3c(Nc4cccc5nsnc45)cc(C)nc3n2)ccc1,4
pos,val,3832,POS-C025870,Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1,[M+H]+,316322,316324,422.17575,33,45.0,Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1,14
pos,val,3833,POS-C025876,Cc1cccc(-c2nnc(C(C)N(C)CC3CCOCC3)o2)c1,[M+H]+,232956,232958,316.20195,30,60.0,Cc1cc(-c2nnc(C(C)N(C)CC3CCOCC3)o2)ccc1,7
pos,val,3834,POS-C025877,Cc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1,[M+H]+,225625,225627,327.18155,14,45.0,Cc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1,6
pos,val,3835,POS-C025886,Cc1cccc(-c2noc(C3CCCN3C(=O)CNC(=O)c3cccs3)n2)c1,[M+H]+,283397,283399,397.13289,11,20.0,Cc1cccc(-c2noc(C3CCCN3C(=O)CNC(=O)c3cccs3)n2)c1,7
pos,val,3836,POS-C025892,Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1C,[M+H]+,329359,329361,327.14919,16,20.0,Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1C,5
pos,val,3837,POS-C025903,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,[M+H]+,521648,521650,317.11453,37,20.0,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,9
pos,val,3838,POS-C025950,Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1,[M+H]+,241107,241109,342.08915,16,45.0,Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1,4
pos,val,3839,POS-C025954,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,[M+H]+,538090,538092,318.16009,27,20.0,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,7
pos,val,3840,POS-C025957,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,[M+H]+,138223,138225,318.12707,12,20.0,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,7
pos,val,3841,POS-C025959,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1,[M+H]+,506899,506901,246.07608,50,60.0,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,7
pos,val,3842,POS-C025960,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1,[M+H]+,453518,453520,257.09207,61,20.0,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,7
pos,val,3843,POS-C025962,Cc1cccc(C(C(=O)O)N2CCNCC2)c1,[M+H]+,48771,48773,235.1441,23,30.0,Cc1cc(C(C(=O)O)N2CCNCC2)ccc1,7
pos,val,3844,POS-C025965,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1,[M+H]+,540492,540494,329.22235,6,60.0,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,7
pos,val,3845,POS-C025974,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,[M+H]+,514283,514285,334.13322,108,20.0,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,4
pos,val,3846,POS-C025979,Cc1cccc(C)c1CNC(=O)c1cn(CC(=O)O)nn1,[M+H]+,67241,67243,289.12952,35,20.0,Cc1c(CNC(=O)c2cn(CC(=O)O)nn2)c(C)ccc1,4
pos,val,3847,POS-C025980,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12,[M+H]+,543308,543310,367.21285,13,30.0,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,7
pos,val,3848,POS-C025988,Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,[M+H]+,286966,286968,323.1754,14,30.0,Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,7
pos,val,3849,POS-C025995,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C,[M+H]+,338015,338017,377.1972,28,20.0,Cc1c(NC(=O)CNC(=O)c2c(C)n(Cc3ccccc3)nc2)c(C)ccc1,4
pos,val,3850,POS-C025997,Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,[M+H]+,207316,207318,340.11142,29,60.0,Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,7
pos,val,3851,POS-C026006,Cc1cccc(C)c1OCC(=O)NCC(c1ccco1)N1CCCC1,[M+H]+,296636,296638,343.20162,40,20.0,Cc1cccc(C)c1OCC(=O)NCC(c1ccco1)N1CCCC1,15
pos,val,3852,POS-C026008,Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1,[M+H]+,386231,386233,433.21218,118,20.0,Cc1c(OCC(=O)Nc2cccc(NC(=O)COc3c(C)cccc3C)c2)c(C)ccc1,4
pos,val,3853,POS-C026013,Cc1cccc(C)c1OCC(O)CSc1ccccn1,[M+H]+,140668,140670,290.12093,43,30.0,Cc1cccc(C)c1OCC(O)CSc1ccccn1,7
pos,val,3854,POS-C026020,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1,[M+H]+,480722,480724,348.16279,33,60.0,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,7
pos,val,3855,POS-C026026,Cc1cccc(C2CCCN2C(=O)NCc2ccc(S(C)(=O)=O)cc2)n1,[M+H]+,262358,262360,374.15329,15,30.0,Cc1nc(C2CCCN2C(=O)NCc2ccc(S(C)(=O)=O)cc2)ccc1,7
pos,val,3856,POS-C026038,Cc1cccc(CC(=O)N2CCCC(COc3ccncc3)C2)c1,[M+H]+,292502,292504,325.19105,73,20.0,Cc1cccc(CC(=O)N2CCCC(COc3ccncc3)C2)c1,7
pos,val,3857,POS-C026052,Cc1cccc(CC(=O)NCc2cccc(Oc3ccccn3)c2)c1,[M+H]+,308506,308508,333.15975,23,60.0,Cc1cccc(CC(=O)NCc2cccc(Oc3ccccn3)c2)c1,7
pos,val,3858,POS-C026064,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,[M+H]+,495346,495348,434.23729,122,20.0,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,7
pos,val,3859,POS-C026074,Cc1cccc(CNC2(C(N)=O)CCS(=O)(=O)CC2)c1,[M+H]+,75327,75329,297.12674,16,30.0,Cc1cc(CNC2(C(N)=O)CCS(=O)(=O)CC2)ccc1,4
pos,val,3860,POS-C026083,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,[M+H]+,176163,176165,346.12199,58,20.0,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,4
pos,val,3861,POS-C026085,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,[M+H]+,176219,176221,346.12199,53,60.0,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,7
pos,val,3862,POS-C026091,Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1,[M+H]+,145852,145854,336.13764,36,30.0,Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1,4
pos,val,3863,POS-C026097,Cc1cccc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)c1,[M+H]+,139466,139468,382.08897,6,60.0,Cc1cc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)ccc1,4
pos,val,3864,POS-C026098,Cc1cccc(Cn2cc(C(=O)O)cn2)c1,[M+H]+,24217,24219,217.09715,18,20.0,Cc1cc(Cn2cc(C(=O)O)cn2)ccc1,7
pos,val,3865,POS-C026101,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,[M+H]+,456656,456658,283.11895,34,20.0,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,7
pos,val,3866,POS-C026104,Cc1cccc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)c1,[M+H]+,367100,367102,480.19763,20,20.0,Cc1cc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)ccc1,7
pos,val,3867,POS-C026117,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,[M+H]+,464456,464458,325.15804,8,15.0,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,4
pos,val,3868,POS-C026121,Cc1cccc(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)c1C,[M+H]+,296788,296790,355.21285,150,20.0,Cc1c(C)c(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)ccc1,4
pos,val,3869,POS-C026130,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1C,[M+H]+,369704,369706,500.17846,14,20.0,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1C,7
pos,val,3870,POS-C026138,Cc1cccc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1C,[M+H]+,264812,264814,325.20229,106,20.0,Cc1cccc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1C,7
pos,val,3871,POS-C026141,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,[M+H]+,540241,540243,339.21794,119,20.0,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,7
pos,val,3872,POS-C026142,Cc1cccc(N2CCN(C(=O)c3csc(C(=O)NC4CC4)n3)CC2)c1,[M+H]+,260219,260221,371.15362,55,60.0,Cc1cccc(N2CCN(C(=O)c3csc(C(=O)NC4CC4)n3)CC2)c1,7
pos,val,3873,POS-C026143,Cc1cccc(N2CCN(C(=O)c3ncnc(C)c3C)CC2)c1C,[M+H]+,264857,264859,325.20229,16,30.0,Cc1cccc(N2CCN(C(=O)c3ncnc(C)c3C)CC2)c1C,15
pos,val,3874,POS-C026168,Cc1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1C,[M+H]+,333122,333124,332.1645,35,60.0,Cc1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1C,4
pos,val,3875,POS-C026173,Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C,[M+H]+,331900,331902,373.1659,26,20.0,Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C,4
pos,val,3876,POS-C026174,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,[M+H]+,530629,530631,312.17065,12,20.0,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,6
pos,val,3877,POS-C026183,Cc1cccc(NC(=O)N2CCCC(Oc3nc(C)cc(C)n3)C2)c1,[M+H]+,265459,265461,341.1972,46,20.0,Cc1cccc(NC(=O)N2CCCC(Oc3nc(C)cc(C)n3)C2)c1,4
pos,val,3878,POS-C026184,Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1,[M+H]+,45533,45535,249.12337,19,60.0,Cc1cc(NC(=O)N2CCC[C@@H]2C(=O)O)ccc1,7
pos,val,3879,POS-C026195,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,[M+H]+,473096,473098,323.15025,14,30.0,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,4
pos,val,3880,POS-C026206,Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1,[M+H]+,241595,241597,337.10053,36,60.0,Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1,8
pos,val,3881,POS-C026207,Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1,[M+H]+,303087,303089,314.11755,32,20.0,Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1,7
pos,val,3882,POS-C026212,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,[M+H]+,142700,142702,321.12674,78,20.0,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,7
pos,val,3883,POS-C026213,Cc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)n1,[M+H]+,119340,119342,312.08012,12,60.0,Cc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)n1,4
pos,val,3884,POS-C026215,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,[M+H]+,516474,516476,330.09069,50,20.0,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,4
pos,val,3885,POS-C026219,Cc1cccc(NC2CCN(c3cccc([N+](=O)[O-])c3)C2=O)c1,[M+H]+,167593,167595,312.13427,35,60.0,Cc1cc(NC2CCN(c3cc([N+](=O)[O-])ccc3)C2=O)ccc1,7
pos,val,3886,POS-C026226,Cc1cccc(Nc2ccc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1,[M+H]+,332594,332596,443.18017,40,60.0,Cc1cccc(Nc2ccc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1,4
pos,val,3887,POS-C026236,Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1,[M+H]+,305393,305395,347.13902,43,60.0,Cc1c(NC(=O)c2cncc(-c3cc4c(cc3)OCC4)c2)c(O)ccc1,5
pos,val,3888,POS-C026237,Cc1cccc(OC(=O)c2cncc(Br)c2)c1C,[M+H]+,57033,57035,306.01242,6,60.0,Cc1cccc(OC(=O)c2cncc(Br)c2)c1C,3
pos,val,3889,POS-C026247,Cc1cccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)n1,[M+H]+,130572,130574,337.10167,13,30.0,Cc1cccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)n1,7
pos,val,3890,POS-C026265,Cc1cccc(OCC(=O)Nc2ccc3oc4ccccc4c3c2)c1,[M+H]+,304625,304627,332.12812,12,60.0,Cc1cccc(OCC(=O)Nc2ccc3oc4ccccc4c3c2)c1,4
pos,val,3891,POS-C026289,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,[M+H]+,305303,305305,336.13943,63,20.0,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,7
pos,val,3892,POS-C026290,Cc1cccc(OCc2nc(-c3ccnc(N4CCCC4)c3)no2)c1,[M+H]+,254013,254015,337.1659,8,45.0,Cc1cccc(OCc2nc(-c3ccnc(N4CCCC4)c3)no2)c1,7
pos,val,3893,POS-C026295,Cc1cccc(Oc2cnc(=O)[nH]c2)c1,[M+H]+,503980,503982,203.0815,112,20.0,Cc1cc(Oc2c[nH]c(=O)nc2)ccc1,4
pos,val,3894,POS-C026300,Cc1cccc(S(=O)(=O)N2CCCCC2c2ccn[nH]2)c1,[M+H]+,102811,102813,306.12707,20,20.0,Cc1cc(S(=O)(=O)N2CCCCC2c2ccn[nH]2)ccc1,7
pos,val,3895,POS-C026303,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,[M+H]+,497848,497850,550.22156,42,20.0,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,7
pos,val,3896,POS-C026308,Cc1cccc2[nH]cc(CCC(=O)O)c12,[M+H]+,449599,449601,204.1019,12,30.0,Cc1c2c(CCC(=O)O)c[nH]c2ccc1,4
pos,val,3897,POS-C026320,Cc1cccc2c1CCNC2C(=O)O,[M+H]+,14590,14592,192.1019,73,20.0,Cc1c2CCNC(C(=O)O)c2ccc1,7
pos,val,3898,POS-C026329,Cc1cccc2cc(C(=O)O)nnc12,[M+H]+,8069,8071,189.06585,27,45.0,Cc1c2nnc(C(=O)O)cc2ccc1,7
pos,val,3899,POS-C026330,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,[M+H]+,481577,481579,348.11651,24,60.0,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,7
pos,val,3900,POS-C026332,Cc1cccc2nc(CNC(=O)C3CCOC3)cn12,[M+H]+,68711,68713,260.13935,11,20.0,Cc1cccc2nc(CNC(=O)C3CCOC3)cn12,7
pos,val,3901,POS-C026341,Cc1cccc2oc(=O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,[M+H]+,136367,136369,339.10744,26,45.0,Cc1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)oc2ccc1,4
pos,val,3902,POS-C026343,Cc1cccc2oc(C(=O)NCC3(CF)CCOCC3)cc12,[M+H]+,179571,179573,306.15,20,20.0,Cc1c2cc(C(=O)NCC3(CF)CCOCC3)oc2ccc1,7
pos,val,3903,POS-C026349,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,[M+H]+,525027,525029,313.14814,97,60.0,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,15
pos,val,3904,POS-C026351,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,[M+H]+,516625,516627,346.08877,21,20.0,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,4
pos,val,3905,POS-C026352,Cc1cccc2sc(N3CCN(c4ncccc4C#N)CC3)nc12,[M+H]+,208106,208108,336.12774,60,60.0,Cc1cccc2sc(N3CCN(c4ncccc4C#N)CC3)nc12,4
pos,val,3906,POS-C026354,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,[M+H]+,275478,275480,349.10053,40,20.0,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,4
pos,val,3907,POS-C026357,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,[M+H]+,80680,80682,339.05219,11,20.0,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,4
pos,val,3908,POS-C026359,Cc1cccc2sc3nncn3c12,[M+H]+,444773,444775,190.04334,14,15.0,Cc1c2c(ccc1)sc1nncn12,4
pos,val,3909,POS-C026378,Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1,[M+H]+,336734,336736,406.16961,23,20.0,Cc1ccccc1-c1c(NCCC(=O)NC(C)c2cccs2)n2ccncc2n1,4
pos,val,3910,POS-C026382,Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1,[M+H]+,280172,280174,366.12707,34,30.0,Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1,7
pos,val,3911,POS-C026389,Cc1ccccc1-c1noc(CC2CCCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,[M+H]+,367449,367451,435.20268,19,60.0,Cc1ccccc1-c1noc(CC2CCCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,4
pos,val,3912,POS-C026392,Cc1ccccc1-c1noc(CN2CCOC3(CCc4ccccc43)C2)n1,[M+H]+,335940,335942,362.1863,29,20.0,Cc1ccccc1-c1noc(CN2CCOC3(CCc4ccccc43)C2)n1,7
pos,val,3913,POS-C026394,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,[M+H]+,465928,465930,327.06203,41,20.0,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,7
pos,val,3914,POS-C026397,Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O,[M+H]+,330799,330801,398.17238,7,20.0,Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O,3
pos,val,3915,POS-C026408,Cc1ccccc1-n1ncc(C(=O)O)c1C,[M+H]+,24251,24253,217.09715,65,60.0,Cc1ccccc1-n1ncc(C(=O)O)c1C,7
pos,val,3916,POS-C026413,Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21,[M+H]+,241427,241429,334.14625,15,60.0,Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21,7
pos,val,3917,POS-C026415,Cc1ccccc1/C=N/NC(=O)c1c(Br)c(C)nn1C,[M+H]+,62741,62743,335.0502,59,20.0,Cc1ccccc1/C=N/NC(=O)c1c(Br)c(C)nn1C,7
pos,val,3918,POS-C026416,Cc1ccccc1C(=O)N(Cc1cccs1)C1CCOCC1,[M+H]+,222665,222667,316.13658,5,30.0,Cc1ccccc1C(=O)N(Cc1cccs1)C1CCOCC1,7
pos,val,3919,POS-C026431,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,[M+H]+,70121,70123,248.12812,20,20.0,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,7
pos,val,3920,POS-C026433,Cc1ccccc1C(=O)NC1CCN(C(=O)c2cnn(C(C)(C)C)c2)CC1,[M+H]+,324161,324163,369.2285,6,60.0,Cc1ccccc1C(=O)NC1CCN(C(=O)c2cn(C(C)(C)C)nc2)CC1,7
pos,val,3921,POS-C026441,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,[M+H]+,538104,538106,318.16009,67,20.0,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,7
pos,val,3922,POS-C026470,Cc1ccccc1C1(C(=O)N2CCCC(N3CCNC3=O)C2)CCC1,[M+H]+,297804,297806,342.2176,13,20.0,Cc1ccccc1C1(C(=O)N2CCCC(N3CCNC3=O)C2)CCC1,15
pos,val,3923,POS-C026481,Cc1ccccc1C1CC(N(C(=O)c2ncccc2O)C2CC2)C1,[M+H]+,286812,286814,323.1754,15,20.0,Cc1ccccc1C1CC(N(C(=O)c2c(O)cccn2)C2CC2)C1,7
pos,val,3924,POS-C026486,Cc1ccccc1C1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1,[M+H]+,253566,253568,321.17099,19,20.0,Cc1ccccc1C1CCN(C(=O)c2cc3n[nH]nc3cc2)CC1,4
pos,val,3925,POS-C026494,Cc1ccccc1CC(=O)N1CCC(c2nc(-c3ccncc3)no2)C1,[M+H]+,283248,283250,349.1659,9,60.0,Cc1ccccc1CC(=O)N1CCC(c2nc(-c3ccncc3)no2)C1,4
pos,val,3926,POS-C026497,Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1,[M+H]+,345832,345834,382.26014,21,20.0,Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1,7
pos,val,3927,POS-C026500,Cc1ccccc1CC(=O)Nc1ccc(Br)cn1,[M+H]+,58578,58580,305.0284,18,30.0,Cc1ccccc1CC(=O)Nc1ccc(Br)cn1,4
pos,val,3928,POS-C026518,Cc1ccccc1CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccn2cnnc12,[M+H]+,353749,353751,421.16927,11,60.0,Cc1ccccc1CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccn2cnnc12,7
pos,val,3929,POS-C026521,Cc1ccccc1CN1CCCC(COc2cc(C#N)ccn2)C1,[M+H]+,289309,289311,322.19139,9,60.0,Cc1ccccc1CN1CCCC(COc2cc(C#N)ccn2)C1,7
pos,val,3930,POS-C026524,Cc1ccccc1CNC(=O)CCc1conc1-c1ccccc1,[M+H]+,282346,282348,321.15975,31,60.0,Cc1ccccc1CNC(=O)CCc1conc1-c1ccccc1,7
pos,val,3931,POS-C026527,Cc1ccccc1CNc1cc(C(N)=O)ccc1Cl,[M+H]+,89223,89225,275.09457,72,20.0,Cc1ccccc1CNc1c(Cl)ccc(C(N)=O)c1,4
pos,val,3932,POS-C026533,Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1,[M+H]+,102782,102784,306.12707,13,30.0,Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1,4
pos,val,3933,POS-C026537,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,[M+H]+,523006,523008,345.09352,31,60.0,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,7
pos,val,3934,POS-C026554,Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O,[M+H]+,331565,331567,345.15975,77,20.0,Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O,4
pos,val,3935,POS-C026557,Cc1ccccc1N1CC(C(=O)OCc2cc(-c3ccco3)on2)CC1=O,[M+H]+,278062,278064,367.12885,150,20.0,Cc1ccccc1N1CC(C(=O)OCc2noc(-c3ccco3)c2)CC1=O,7
pos,val,3936,POS-C026564,Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1,[M+H]+,389889,389891,555.26694,18,30.0,Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1,4
pos,val,3937,POS-C026567,Cc1ccccc1N=C(N)Nc1ccccc1C,[M+H]+,96013,96015,240.14952,23,45.0,Cc1ccccc1N=C(N)Nc1ccccc1C,7
pos,val,3938,POS-C026568,Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O,[M+H]+,390992,390994,454.17613,45,20.0,Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1cc2c(cc1)C(=O)N(C)C2=O,4
pos,val,3939,POS-C026586,Cc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1,[M+H]+,180640,180642,333.10898,61,20.0,Cc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1,7
pos,val,3940,POS-C026591,Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C,[M+H]+,219555,219557,341.14306,125,20.0,Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C,7
pos,val,3941,POS-C026594,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,[M+H]+,520753,520755,315.19279,11,30.0,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,7
pos,val,3942,POS-C026596,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,[M+H]+,283173,283175,349.1659,31,20.0,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,4
pos,val,3943,POS-C026600,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,[M+H]+,521641,521643,338.10478,4,20.0,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,4
pos,val,3944,POS-C026602,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,[M+H]+,87217,87219,276.07858,12,60.0,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,4
pos,val,3945,POS-C026604,Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1,[M+H]+,124288,124290,346.06784,15,15.0,Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1,4
pos,val,3946,POS-C026618,Cc1ccccc1OCC(=O)N1CCC(c2ccsc2)CC1,[M+H]+,222706,222708,316.13658,30,30.0,Cc1ccccc1OCC(=O)N1CCC(c2ccsc2)CC1,7
pos,val,3947,POS-C026620,Cc1ccccc1OCC(=O)N1CCCC(Oc2ccncn2)C1,[M+H]+,221330,221332,328.16557,71,20.0,Cc1ccccc1OCC(=O)N1CCCC(Oc2ccncn2)C1,4
pos,val,3948,POS-C026630,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,[M+H]+,535478,535480,346.14714,17,20.0,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,4
pos,val,3949,POS-C026632,Cc1ccccc1OCC(=O)NCC1CCN(c2ccncc2)CC1,[M+H]+,295076,295078,340.20195,24,45.0,Cc1ccccc1OCC(=O)NCC1CCN(c2ccncc2)CC1,8
pos,val,3950,POS-C026638,Cc1ccccc1OCC(=O)NCc1ccc(-c2cccs2)o1,[M+H]+,208227,208229,328.10019,29,20.0,Cc1ccccc1OCC(=O)NCc1ccc(-c2cccs2)o1,4
pos,val,3951,POS-C026639,Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1,[M+H]+,246175,246177,339.11617,14,15.0,Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1,7
pos,val,3952,POS-C026643,Cc1ccccc1OCC(=O)Nc1cnn(CC2CCCCO2)c1,[M+H]+,228357,228359,330.18122,66,60.0,Cc1ccccc1OCC(=O)Nc1cnn(CC2CCCCO2)c1,7
pos,val,3953,POS-C026646,Cc1ccccc1OCC(O)Cn1cc(C(N)C2CCCO2)nn1,[M+H]+,193357,193359,333.19212,42,15.0,Cc1ccccc1OCC(O)Cn1cc(C(N)C2CCCO2)nn1,7
pos,val,3954,POS-C026650,Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1,[M+H]+,207326,207328,324.13427,125,60.0,Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1,9
pos,val,3955,POS-C026652,Cc1ccccc1OCc1nc(C#N)c(NCCN2CCOCC2)o1,[M+H]+,225908,225910,343.17647,55,30.0,Cc1ccccc1OCc1nc(C#N)c(NCCN2CCOCC2)o1,7
pos,val,3956,POS-C026671,Cc1cccn2cc(-c3ccccc3NC(=O)Cn3cccn3)nc12,[M+H]+,243962,243964,332.15059,30,45.0,Cc1cccn2cc(-c3ccccc3NC(=O)Cn3cccn3)nc12,7
pos,val,3957,POS-C026676,Cc1cccn2ncc(C(=O)O)c12,[M+H]+,445410,445412,177.06585,115,20.0,Cc1cccn2ncc(C(=O)O)c12,7
pos,val,3958,POS-C026683,Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O,[M+H]+,204755,204757,321.1346,22,60.0,Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O,7
pos,val,3959,POS-C026684,Cc1cccnc1NC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,[M+H]+,166972,166974,329.14083,45,60.0,Cc1cccnc1NC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,4
pos,val,3960,POS-C026710,Cc1ccn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)n1,[M+H]+,162890,162892,322.11209,6,20.0,Cc1ccn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)n1,10
pos,val,3961,POS-C026719,Cc1ccn(-c2ccccc2C(=O)O)n1,[M+H]+,503804,503806,203.0815,17,20.0,Cc1nn(-c2ccccc2C(=O)O)cc1,8
pos,val,3962,POS-C026721,Cc1ccn(C(C)(C)C(=O)O)n1,[M+H]+,558454,558456,169.09715,40,30.0,Cc1nn(C(C)(C)C(=O)O)cc1,7
pos,val,3963,POS-C026743,Cc1ccn2c(C(=O)N(C)Cc3cccc(C(F)(F)F)c3)c(C)nc2c1,[M+H]+,245166,245168,362.14747,14,20.0,Cc1cc2nc(C)c(C(=O)N(C)Cc3cc(C(F)(F)F)ccc3)n2cc1,5
pos,val,3964,POS-C026750,Cc1ccn2cc(-c3ccc(NC(=O)CCC4CCCC4)cc3)nc2n1,[M+H]+,318230,318232,349.20229,5,20.0,Cc1ccn2cc(-c3ccc(NC(=O)CCC4CCCC4)cc3)nc2n1,4
pos,val,3965,POS-C026754,Cc1ccn2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc2c1,[M+H]+,318214,318216,349.20229,8,20.0,Cc1ccn2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc2c1,4
pos,val,3966,POS-C026769,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,[M+H]+,461460,461462,349.08621,5,60.0,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,9
pos,val,3967,POS-C026772,Cc1ccnc(C(NC(=O)c2ccsc2C(F)F)C2CC2)n1,[M+H]+,89687,89689,324.09767,20,20.0,Cc1nc(C(NC(=O)c2c(C(F)F)scc2)C2CC2)ncc1,7
pos,val,3968,POS-C026777,Cc1ccnc(N2CC3CN(C(=O)Nc4ccccc4C)CC3C2)n1,[M+H]+,262932,262934,338.19754,5,20.0,Cc1ccnc(N2CC3CN(C(=O)Nc4ccccc4C)CC3C2)n1,7
pos,val,3969,POS-C026784,Cc1ccnc(N2CC3CN(c4nc5ccc(F)cc5o4)CC3C2)n1,[M+H]+,209756,209758,340.15681,32,20.0,Cc1ccnc(N2CC3CN(c4nc5ccc(F)cc5o4)CC3C2)n1,4
pos,val,3970,POS-C026797,Cc1ccnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1,[M+H]+,86744,86746,325.05051,29,60.0,Cc1ccnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1,7
pos,val,3971,POS-C026800,Cc1ccnc(NC(=O)CN(C)C(=O)C2CCCC2)c1,[M+H]+,108251,108253,276.17065,107,20.0,Cc1cc(NC(=O)CN(C)C(=O)C2CCCC2)ncc1,7
pos,val,3972,POS-C026818,Cc1ccnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1,[M+H]+,307410,307412,362.13216,83,20.0,Cc1nc(SCC(=O)N2c3ccccc3CCc3ccccc32)ncc1,7
pos,val,3973,POS-C026828,Cc1ccncc1CC(=O)N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,[M+H]+,231164,231166,333.18088,49,45.0,Cc1c(CC(=O)N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)cncc1,4
pos,val,3974,POS-C026837,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,[M+H]+,516225,516227,319.0844,30,45.0,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,4
pos,val,3975,POS-C026844,Cc1ccnn1-c1ccccc1NCc1nccn1C,[M+H]+,97225,97227,268.15567,76,20.0,Cc1ccnn1-c1ccccc1NCc1nccn1C,7
pos,val,3976,POS-C026845,Cc1ccnn1C(C)C(=O)O,[M+H]+,557750,557752,155.0815,48,60.0,Cc1ccnn1C(C)C(=O)O,7
pos,val,3977,POS-C026848,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1,[M+H]+,450289,450291,238.10738,29,20.0,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,7
pos,val,3978,POS-C026850,Cc1ccoc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1,[M+H]+,35999,36001,280.03711,16,30.0,Cc1c(C(=O)Nc2cc(Cl)cc(C(=O)O)c2)occ1,4
pos,val,3979,POS-C026851,Cc1ccoc1CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,[M+H]+,289743,289745,354.18122,59,20.0,Cc1c(CN(C)C(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)occ1,7
pos,val,3980,POS-C026858,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,[M+H]+,450979,450981,312.99636,11,20.0,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,7
pos,val,3981,POS-C026860,Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1,[M+H]+,88358,88360,315.09102,13,20.0,Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1,7
pos,val,3982,POS-C026861,Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,[M+H]+,36403,36405,344.00218,15,30.0,Cc1c(C(=O)NNC(=O)Nc2cc(Cl)c(Cl)cc2)scc1,7
pos,val,3983,POS-C026864,Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,[M+H]+,117191,117193,330.04624,18,45.0,Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,7
pos,val,3984,POS-C026865,Cc1ccsc1C(=O)Nc1cnc(N2CCCCC2)nc1,[M+H]+,101205,101207,303.12741,117,20.0,Cc1ccsc1C(=O)Nc1cnc(N2CCCCC2)nc1,5
pos,val,3985,POS-C026868,Cc1ccsc1C1CC(c2ccc(F)cc2)=NN1C(=O)c1ccco1,[M+H]+,240084,240086,355.0911,25,15.0,Cc1c(C2CC(c3ccc(F)cc3)=NN2C(=O)c2ccco2)scc1,4
pos,val,3986,POS-C026886,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,[M+H]+,523140,523142,308.15059,122,20.0,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,4
pos,val,3987,POS-C026893,Cc1cn(C)nc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,[M+H]+,85430,85432,333.05714,18,20.0,Cc1cn(C)nc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,7
pos,val,3988,POS-C026900,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,[M+H]+,4613,4615,259.09246,26,20.0,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,4
pos,val,3989,POS-C026902,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,[M+H]+,4975,4977,242.11353,13,15.0,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,12
pos,val,3990,POS-C026903,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,[M+H]+,4883,4885,323.06388,5,30.0,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,4
pos,val,3991,POS-C026910,Cc1cn2c(nc3c2c(=O)n(CCN2CCCCC2)c(=O)n3C)o1,[M+H]+,146798,146800,332.17172,5,20.0,Cc1cn2c(nc3c2c(=O)n(CCN2CCCCC2)c(=O)n3C)o1,5
pos,val,3992,POS-C026913,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(OCCN2CCCCC2)cc1,[M+H]+,358019,358021,437.22956,43,20.0,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(OCCN2CCCCC2)cc1,4
pos,val,3993,POS-C026915,Cc1cn2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc2n1CC1CCCO1,[M+H]+,333869,333871,440.17286,28,20.0,Cc1cn2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc2n1CC1CCCO1,3
pos,val,3994,POS-C026928,Cc1cn2nc(OCC3CCN(C(=O)CC4COc5ccccc5O4)CC3)ccc2n1,[M+H]+,356271,356273,423.20268,6,20.0,Cc1cn2nc(OCC3CCN(C(=O)CC4COc5ccccc5O4)CC3)ccc2n1,7
pos,val,3995,POS-C026944,Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1,[M+H]+,383185,383187,510.15476,61,20.0,Cc1cnc(-c2c3C(=O)NCc3c(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)[nH]1,7
pos,val,3996,POS-C026947,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,[M+H]+,353986,353988,385.21352,27,20.0,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,7
pos,val,3997,POS-C026948,Cc1cnc(-c2ccn(C)n2)nc1C(=O)O,[M+H]+,696,698,219.08765,134,20.0,Cc1cnc(-c2nn(C)cc2)nc1C(=O)O,7
pos,val,3998,POS-C026951,Cc1cnc(/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)[nH]1,[M+H]+,89102,89104,324.06649,40,45.0,Cc1cnc(/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)[nH]1,4
pos,val,3999,POS-C026953,Cc1cnc(C(=O)N(C)CCN2CCOCC2)cn1,[M+H]+,51446,51448,265.1659,25,20.0,Cc1cnc(C(=O)N(C)CCN2CCOCC2)cn1,7
pos,val,4000,POS-C026963,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,[M+H]+,461976,461978,326.10701,104,20.0,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,7
pos,val,4001,POS-C026964,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,[M+H]+,419523,419525,766.30174,110,20.0,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,15
pos,val,4002,POS-C026967,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,[M+H]+,506019,506021,268.11142,20,30.0,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,4
pos,val,4003,POS-C026988,Cc1cnc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)nc1,[M+H]+,262675,262677,322.20262,10,60.0,Cc1cnc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)nc1,7
pos,val,4004,POS-C027010,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,[M+H]+,332103,332105,433.16188,105,20.0,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,4
pos,val,4005,POS-C027013,Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1,[M+H]+,93356,93358,289.10053,35,20.0,Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1,7
pos,val,4006,POS-C027014,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,[M+H]+,338982,338984,474.18151,47,20.0,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,7
pos,val,4007,POS-C027022,Cc1cnc(OC2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc1,[M+H]+,262232,262234,342.18122,22,15.0,Cc1cnc(OC2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc1,7
pos,val,4008,POS-C027034,Cc1cnc(OCC23CCCC2CN(C(=O)c2cc(C4CC4)on2)C3)nc1,[M+H]+,293337,293339,369.19212,41,30.0,Cc1cnc(OCC23CCCC2CN(C(=O)c2cc(C4CC4)on2)C3)nc1,4
pos,val,4009,POS-C027036,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,[M+H]+,543691,543693,398.21867,12,30.0,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,7
pos,val,4010,POS-C027051,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,[M+H]+,539563,539565,335.18664,31,45.0,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,7
pos,val,4011,POS-C027054,Cc1cnc(OCC2CCCN(c3nc(C)ns3)C2)nc1,[M+H]+,74398,74400,306.13831,8,20.0,Cc1cnc(OCC2CCCN(c3nc(C)ns3)C2)nc1,7
pos,val,4012,POS-C027067,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,[M+H]+,522684,522686,346.102,9,30.0,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,7
pos,val,4013,POS-C027079,Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1,[M+H]+,366793,366795,412.22442,15,45.0,Cc1cc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)cnc1,7
pos,val,4014,POS-C027084,Cc1cncc(C(=O)N[C@H](CC(C)C)C(=O)O)c1,[M+H]+,48813,48815,251.13902,13,20.0,Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cnc1,7
pos,val,4015,POS-C027088,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,[M+H]+,550943,550945,416.1888,81,60.0,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,7
pos,val,4016,POS-C027091,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,[M+H]+,519936,519938,320.14272,59,60.0,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,4
pos,val,4017,POS-C027101,Cc1cnccc1OCC1CCN(C(=O)c2cnccn2)CC1,[M+H]+,181143,181145,313.1659,16,60.0,Cc1cnccc1OCC1CCN(C(=O)c2cnccn2)CC1,7
pos,val,4018,POS-C027106,Cc1cnccc1OCC1CCN(c2cccnc2C#N)CC1,[M+H]+,218449,218451,309.17099,107,15.0,Cc1cnccc1OCC1CCN(c2cccnc2C#N)CC1,6
pos,val,4019,POS-C027111,Cc1cnccc1OCC1CCN(c2ncncc2F)CC1,[M+H]+,137517,137519,303.16156,149,20.0,Cc1cnccc1OCC1CCN(c2ncncc2F)CC1,7
pos,val,4020,POS-C027113,Cc1cncnc1-c1noc(CC2CCN(CC(F)F)CC2)n1,[M+H]+,102166,102168,324.16304,121,20.0,Cc1cncnc1-c1noc(CC2CCN(CC(F)F)CC2)n1,7
pos,val,4021,POS-C027114,Cc1cncnc1N1CC2CN(c3cccnc3C#N)CC2C1,[M+H]+,173096,173098,307.16657,118,20.0,Cc1cncnc1N1CC2CN(c3cccnc3C#N)CC2C1,4
pos,val,4022,POS-C027115,Cc1cncnc1N1CC2CN(c3nc4cnccc4s3)CC2C1,[M+H]+,173463,173465,339.13864,87,60.0,Cc1cncnc1N1CC2CN(c3nc4c(ccnc4)s3)CC2C1,10
pos,val,4023,POS-C027122,Cc1cnn(-c2cc(N3CCN(C(=O)C4CCCO4)CC3)ncn2)c1,[M+H]+,189136,189138,343.1877,9,60.0,Cc1cnn(-c2cc(N3CCN(C(=O)C4CCCO4)CC3)ncn2)c1,4
pos,val,4024,POS-C027131,Cc1cnn(-c2ccc(C(=O)O)cc2)c1,[M+H]+,503943,503945,203.0815,44,20.0,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,7
pos,val,4025,POS-C027141,Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1,[M+H]+,31972,31974,341.12536,53,60.0,Cc1c(S(=O)(=O)NC2CCN(CC(F)(F)F)CC2)n(C)nc1,4
pos,val,4026,POS-C027142,Cc1cnn(C)c1S(=O)(=O)NCC(C(=O)O)c1ccccc1,[M+H]+,69400,69402,324.10125,44,20.0,Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)n(C)nc1,4
pos,val,4027,POS-C027143,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O,[M+H]+,454775,454777,339.11215,110,20.0,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,6
pos,val,4028,POS-C027154,Cc1cnn(C2CC3CCC(C2)N3C(=O)Nc2c(F)cccc2F)c1,[M+H]+,216468,216470,347.16779,43,20.0,Cc1cnn(C2CC3CCC(C2)N3C(=O)Nc2c(F)cccc2F)c1,7
pos,val,4029,POS-C027157,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,[M+H]+,526863,526865,338.18967,6,20.0,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,15
pos,val,4030,POS-C027160,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,[M+H]+,460097,460099,336.14887,41,60.0,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,7
pos,val,4031,POS-C027162,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1,[M+H]+,468816,468818,354.1673,143,20.0,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,4
pos,val,4032,POS-C027176,Cc1cnn(CC2CN(C(=O)c3cc(Br)cs3)C2)c1,[M+H]+,41077,41079,340.01137,26,45.0,Cc1cnn(CC2CN(C(=O)c3cc(Br)cs3)C2)c1,9
pos,val,4033,POS-C027177,Cc1cnn(CC2CN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c1,[M+H]+,89095,89097,324.06649,84,20.0,Cc1cnn(CC2CN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c1,4
pos,val,4034,POS-C027185,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,[M+H]+,520072,520074,320.14272,11,20.0,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,7
pos,val,4035,POS-C027201,Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1,[M+H]+,110247,110249,279.17032,23,20.0,Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1,4
pos,val,4036,POS-C027209,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,[M+H]+,478510,478512,323.12126,9,20.0,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,7
pos,val,4037,POS-C027211,Cc1csc(-c2c(N)nn3c(-c4ccccc4)ccnc23)n1,[M+H]+,119605,119607,308.09644,59,60.0,Cc1csc(-c2c(N)nn3c(-c4ccccc4)ccnc23)n1,4
pos,val,4038,POS-C027212,Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1,[M+H]+,226412,226414,419.13184,150,20.0,Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1,4
pos,val,4039,POS-C027217,Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1,[M+H]+,281353,281355,483.07221,40,60.0,Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1,7
pos,val,4040,POS-C027236,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,[M+H]+,453781,453783,324.0568,24,60.0,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,12
pos,val,4041,POS-C027268,Cc1csc(CCNC(=O)CC(c2ccsc2)n2cccc2)n1,[M+H]+,176694,176696,346.10423,6,30.0,Cc1csc(CCNC(=O)CC(c2ccsc2)n2cccc2)n1,7
pos,val,4042,POS-C027270,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1,[M+H]+,515896,515898,364.03396,17,30.0,Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1,4
pos,val,4043,POS-C027272,Cc1csc(CN2CCN(C(=O)Cc3cccs3)CC2)n1,[M+H]+,103557,103559,322.10423,24,30.0,Cc1csc(CN2CCN(C(=O)Cc3cccs3)CC2)n1,7
pos,val,4044,POS-C027283,Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1,[M+H]+,290760,290762,414.15944,5,20.0,Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1,7
pos,val,4045,POS-C027288,Cc1csc(NC(=O)N2CCCC3(CCCCC3)C2)n1,[M+H]+,112753,112755,294.16346,105,20.0,Cc1csc(NC(=O)N2CCCC3(CCCCC3)C2)n1,7
pos,val,4046,POS-C027289,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,[M+H]+,544513,544515,441.11913,25,20.0,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,15
pos,val,4047,POS-C027293,Cc1csc(SCC(=O)Nc2c(Cl)cccc2Cl)n1,[M+H]+,21531,21533,332.96844,34,60.0,Cc1csc(SCC(=O)Nc2c(Cl)cccc2Cl)n1,7
pos,val,4048,POS-C027303,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,[M+H]+,458016,458018,313.12299,58,60.0,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,7
pos,val,4049,POS-C027305,Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12,[M+H]+,288683,288685,500.0743,52,60.0,Cc1csc2c1ncnc2N[C@@H](C)CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2)CC1,7
pos,val,4050,POS-C027308,Cc1csc2ncc(C(=O)O)c(=O)n12,[M+H]+,502271,502273,211.01719,9,60.0,Cc1csc2ncc(C(=O)O)c(=O)n12,4
pos,val,4051,POS-C027309,Cc1csc2ncc(C(=O)O)n12,[M+H]+,432862,432864,183.02227,20,20.0,Cc1csc2ncc(C(=O)O)n12,7
pos,val,4052,POS-C027311,Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,[M+H]+,27527,27529,309.08791,24,20.0,Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,7
pos,val,4053,POS-C027315,Cc1n[nH]c(=O)c(C(=O)O)c1C,[M+H]+,433875,433877,169.06077,103,20.0,Cc1n[nH]c(=O)c(C(=O)O)c1C,4
pos,val,4054,POS-C027316,Cc1n[nH]c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12,[M+H]+,56407,56409,309.09577,57,60.0,Cc1n[nH]c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12,5
pos,val,4055,POS-C027331,Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccccc2F)CC1,[M+H]+,223776,223778,316.18197,74,20.0,Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccccc2F)CC1,6
pos,val,4056,POS-C027334,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,[M+H]+,50381,50383,282.14483,20,20.0,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,7
pos,val,4057,POS-C027345,Cc1n[nH]c(C)c1CCC(=O)N1CC(C)c2ccccc21,[M+H]+,182813,182815,284.17574,95,20.0,Cc1n[nH]c(C)c1CCC(=O)N1CC(C)c2ccccc21,7
pos,val,4058,POS-C027347,Cc1n[nH]c(C)c1CCC(=O)N1CCC(N2CCCC2)C1,[M+H]+,154237,154239,291.21794,36,60.0,Cc1n[nH]c(C)c1CCC(=O)N1CCC(N2CCCC2)C1,4
pos,val,4059,POS-C027354,Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,[M+H]+,177512,177514,326.16115,15,20.0,Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,4
pos,val,4060,POS-C027356,Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C,[M+H]+,323493,323495,462.18057,122,60.0,Cc1n[nH]c(C)c1Cc1c(C(=O)N2C[C@H](O)CO2)c2c(s1)n(CC(C)C)c(=O)n(C)c2=O,4
pos,val,4061,POS-C027357,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,[M+H]+,462683,462685,299.15025,117,20.0,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,7
pos,val,4062,POS-C027373,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,[M+H]+,24596,24598,277.07537,39,60.0,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,4
pos,val,4063,POS-C027381,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1,[M+H]+,496911,496913,440.24449,13,45.0,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,9
pos,val,4064,POS-C027393,Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1,[M+H]+,280584,280586,346.16624,113,20.0,Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1,12
pos,val,4065,POS-C027402,Cc1nc(-c2ccc(CC(=O)O)cc2)cs1,[M+H]+,23091,23093,234.05833,60,20.0,Cc1nc(-c2ccc(CC(=O)O)cc2)cs1,4
pos,val,4066,POS-C027404,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl,[M+H]+,480116,480118,364.15864,18,60.0,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,7
pos,val,4067,POS-C027408,Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)cc2)n[nH]1,[M+H]+,374667,374669,455.18261,82,20.0,Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4cc5ccccc5cc4)C3=O)cc2)n[nH]1,7
pos,val,4068,POS-C027419,Cc1nc(-c2ccc3c(c2)n(CC(=O)NC2CC2)c(=O)n3C(C)C)no1,[M+H]+,222362,222364,356.17172,9,20.0,Cc1nc(-c2cc3c(cc2)n(C(C)C)c(=O)n3CC(=O)NC2CC2)no1,4
pos,val,4069,POS-C027420,Cc1nc(-c2cccc(-c3noc(COc4ccc(F)cc4)n3)c2)cs1,[M+H]+,239375,239377,368.08635,10,45.0,Cc1nc(-c2cccc(-c3noc(COc4ccc(F)cc4)n3)c2)cs1,7
pos,val,4070,POS-C027424,Cc1nc(-c2cccc(NC(=O)NCCC3CCN(C)CC3)c2)no1,[M+H]+,233800,233802,344.2081,8,20.0,Cc1nc(-c2cc(NC(=O)NCCC3CCN(C)CC3)ccc2)no1,4
pos,val,4071,POS-C027441,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,[M+H]+,480233,480235,326.1863,19,45.0,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,7
pos,val,4072,POS-C027447,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,[M+H]+,469582,469584,377.1278,25,15.0,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,7
pos,val,4073,POS-C027455,Cc1nc(-c2ccccc2F)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,329202,329204,424.11257,69,45.0,Cc1c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)sc(-c2ccccc2F)n1,4
pos,val,4074,POS-C027458,Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1,[M+H]+,97098,97100,288.11651,44,15.0,Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1,4
pos,val,4075,POS-C027459,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,[M+H]+,477764,477766,347.09611,13,20.0,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,4
pos,val,4076,POS-C027462,Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1,[M+H]+,180979,180981,313.1659,132,20.0,Cc1c(CC(=O)NC(C)C2CC2)c(=O)[nH]c(-c2cnccc2)n1,4
pos,val,4077,POS-C027469,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,[M+H]+,522693,522695,346.102,5,20.0,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,4
pos,val,4078,POS-C027472,Cc1nc(-c2cccs2)c(CCC(=O)NC2CCCC2)s1,[M+H]+,143180,143182,321.10898,11,20.0,Cc1nc(-c2cccs2)c(CCC(=O)NC2CCCC2)s1,7
pos,val,4079,POS-C027487,Cc1nc(-c2cnn(C)c2)sc1C(=O)O,[M+H]+,446413,446415,224.04882,113,20.0,Cc1c(C(=O)O)sc(-c2cn(C)nc2)n1,7
pos,val,4080,POS-C027489,Cc1nc(-c2nc3c(s2)CN(C(=O)COc2ccc(Cl)cc2)CC3)cs1,[M+H]+,203291,203293,406.04452,150,20.0,Cc1nc(-c2nc3c(CN(C(=O)COc4ccc(Cl)cc4)CC3)s2)cs1,4
pos,val,4081,POS-C027492,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1,[M+H]+,515975,515977,327.09102,35,60.0,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,7
pos,val,4082,POS-C027501,Cc1nc(-n2cccc2)sc1C(=O)N1CC(n2ccnn2)C1,[M+H]+,62200,62202,315.10226,150,20.0,Cc1nc(-n2cccc2)sc1C(=O)N1CC(n2ccnn2)C1,7
pos,val,4083,POS-C027509,Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1,[M+H]+,222269,222271,372.14887,14,20.0,Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1,7
pos,val,4084,POS-C027511,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,[M+H]+,465977,465979,307.10119,35,20.0,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,5
pos,val,4085,POS-C027517,Cc1nc(=O)c2cccc(O)c2[nH]1,[M+H]+,445512,445514,177.06585,66,20.0,Cc1nc(=O)c2c([nH]1)c(O)ccc2,4
pos,val,4086,POS-C027520,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1,[M+H]+,238838,238840,392.0772,121,60.0,Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1,5
pos,val,4087,POS-C027523,Cc1nc(C(=O)N(C)C)ccc1C(=O)O,[M+H]+,446857,446859,209.09207,32,20.0,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,7
pos,val,4088,POS-C027525,Cc1nc(C(=O)N(C)CC(C)O)ccc1C(=O)O,[M+H]+,29517,29519,253.11828,25,15.0,Cc1c(C(=O)O)ccc(C(=O)N(C)CC(C)O)n1,4
pos,val,4089,POS-C027543,Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1,[M+H]+,27840,27842,266.11353,47,20.0,Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1,4
pos,val,4090,POS-C027547,Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1,[M+H]+,2692,2694,273.03621,150,20.0,Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1,7
pos,val,4091,POS-C027565,Cc1nc(C(=O)O)c(-c2ccc(F)cc2)s1,[M+H]+,20106,20108,238.03325,12,20.0,Cc1nc(C(=O)O)c(-c2ccc(F)cc2)s1,7
pos,val,4092,POS-C027569,Cc1nc(C(=O)O)c2ccccn12,[M+H]+,445394,445396,177.06585,32,20.0,Cc1nc(C(=O)O)c2ccccn12,7
pos,val,4093,POS-C027586,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1,[M+H]+,480223,480225,326.1863,11,20.0,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,7
pos,val,4094,POS-C027588,Cc1nc(C(C)C)oc1C(=O)N1CC(C)Oc2c(Cl)cccc21,[M+H]+,174044,174046,335.1157,85,60.0,Cc1c(C(=O)N2CC(C)Oc3c2cccc3Cl)oc(C(C)C)n1,7
pos,val,4095,POS-C027593,Cc1nc(C(F)F)cc(N2CCN(Cc3ncon3)CC2)n1,[M+H]+,45072,45074,311.14264,29,30.0,Cc1nc(C(F)F)cc(N2CCN(Cc3ncon3)CC2)n1,7
pos,val,4096,POS-C027597,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,[M+H]+,485952,485954,401.15837,133,20.0,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,7
pos,val,4097,POS-C027599,Cc1nc(C)c(-c2ccc(=O)n(CC3CCNCC3)n2)s1,[M+H]+,106996,106998,305.14306,16,30.0,Cc1nc(C)c(-c2nn(CC3CCNCC3)c(=O)cc2)s1,15
pos,val,4098,POS-C027609,Cc1nc(C)c(C(=O)N2CCC(COc3ncccc3C)CC2)s1,[M+H]+,227879,227881,346.15837,18,60.0,Cc1nc(C)c(C(=O)N2CCC(COc3ncccc3C)CC2)s1,7
pos,val,4099,POS-C027616,Cc1nc(C)c(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)s1,[M+H]+,220156,220158,349.11359,37,60.0,Cc1nc(C)c(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)s1,5
pos,val,4100,POS-C027619,Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1,[M+H]+,31377,31379,271.11109,18,45.0,Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1,7
pos,val,4101,POS-C027620,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,[M+H]+,525528,525530,332.14272,84,20.0,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,7
pos,val,4102,POS-C027654,Cc1nc(C)c(CN2CCCC(C(=O)N3CCSCC3)C2)s1,[M+H]+,153692,153694,340.15118,14,30.0,Cc1nc(C)c(CN2CCCC(C(=O)N3CCSCC3)C2)s1,7
pos,val,4103,POS-C027665,Cc1nc(C)c(F)c(N2CCN(c3nc4ccccc4s3)CC2)n1,[M+H]+,171214,171216,344.13397,9,20.0,Cc1nc(C)c(F)c(N2CCN(c3nc4ccccc4s3)CC2)n1,7
pos,val,4104,POS-C027674,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,[M+H]+,350298,350300,412.18803,13,20.0,Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1,14
pos,val,4105,POS-C027675,Cc1nc(C)c2c(n1)N(Cc1ccc(Br)cc1)C(=O)CC2,[M+H]+,125336,125338,346.05495,22,45.0,Cc1nc(C)c2c(n1)N(Cc1ccc(Br)cc1)C(=O)CC2,7
pos,val,4106,POS-C027678,Cc1nc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1,[M+H]+,100781,100783,303.14517,12,20.0,Cc1nc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1,7
pos,val,4107,POS-C027679,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,[M+H]+,67924,67926,337.06585,17,20.0,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,4
pos,val,4108,POS-C027686,Cc1nc(C2(NC(=O)CC(C)c3ccccc3)CCCC2)no1,[M+H]+,227367,227369,314.1863,25,60.0,Cc1nc(C2(NC(=O)CC(C)c3ccccc3)CCCC2)no1,7
pos,val,4109,POS-C027709,Cc1nc(C2CCCCN2C(=O)[C@@H]2CCCO2)no1,[M+H]+,50181,50183,266.14992,24,30.0,Cc1nc(C2CCCCN2C(=O)[C@@H]2CCCO2)no1,7
pos,val,4110,POS-C027710,Cc1nc(C2CCCCN2C(=O)c2cnc3ccc(F)cc3c2)no1,[M+H]+,206611,206613,341.14083,45,20.0,Cc1nc(C2CCCCN2C(=O)c2cnc3ccc(F)cc3c2)no1,7
pos,val,4111,POS-C027713,Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1,[M+H]+,290873,290875,362.20877,87,60.0,Cc1nc(C2CCCN(c3nc(-c4cnccc4)nc4c3CCC4)C2)n[nH]1,5
pos,val,4112,POS-C027720,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,[M+H]+,475574,475576,311.18664,23,20.0,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,7
pos,val,4113,POS-C027728,Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2,[M+H]+,153178,153180,345.21458,77,60.0,Cc1nc(C2CCN(C)CC2)c2CN(C(=O)Cn3cnnn3)CCn12,7
pos,val,4114,POS-C027730,Cc1nc(C2CCNCC2)sc1C(=O)O,[M+H]+,4394,4396,227.08487,150,60.0,Cc1c(C(=O)O)sc(C2CCNCC2)n1,7
pos,val,4115,POS-C027737,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,[M+H]+,18053,18055,252.1455,89,20.0,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,4
pos,val,4116,POS-C027754,Cc1nc(CCNC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cs1,[M+H]+,227913,227915,346.15837,18,30.0,Cc1nc(CCNC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cs1,7
pos,val,4117,POS-C027757,Cc1nc(CN(C)C(=O)C[C@@H]2CCCC[C@H]2O)no1,[M+H]+,52052,52054,268.16557,18,15.0,Cc1nc(CN(C)C(=O)C[C@@H]2CCCC[C@H]2O)no1,4
pos,val,4118,POS-C027762,Cc1nc(CN2CCC(CNC(=O)c3cn(C)nc3C(C)(C)C)CC2)oc1C,[M+H]+,327100,327102,388.2707,29,20.0,Cc1c(C)oc(CN2CCC(CNC(=O)c3cn(C)nc3C(C)(C)C)CC2)n1,7
pos,val,4119,POS-C027764,Cc1nc(CN2CCC(COc3ccncc3C)CC2)no1,[M+H]+,149073,149075,303.18155,87,20.0,Cc1nc(CN2CCC(COc3ccncc3C)CC2)no1,4
pos,val,4120,POS-C027765,Cc1nc(CN2CCC(NS(=O)(=O)C3CC3)CC2)cs1,[M+H]+,52006,52008,316.1148,24,60.0,Cc1nc(CN2CCC(NS(=O)(=O)C3CC3)CC2)cs1,7
pos,val,4121,POS-C027771,Cc1nc(CN2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cs1,[M+H]+,182296,182298,365.11974,15,15.0,Cc1nc(CN2CCCN(C(=O)Nc3cc(Cl)ccc3)CC2)cs1,7
pos,val,4122,POS-C027778,Cc1nc(CN2CCN(c3ccc(C(=O)Nc4ccccc4)nn3)CC2)n[nH]1,[M+H]+,260835,260837,379.19893,40,30.0,Cc1nc(CN2CCN(c3nnc(C(=O)Nc4ccccc4)cc3)CC2)n[nH]1,7
pos,val,4123,POS-C027783,Cc1nc(CN2CCOC(C(=O)N3CCOCC3)C2)cs1,[M+H]+,76941,76943,312.13764,34,60.0,Cc1nc(CN2CCOC(C(=O)N3CCOCC3)C2)cs1,7
pos,val,4124,POS-C027786,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O,[M+H]+,467979,467981,331.11109,24,60.0,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,4
pos,val,4125,POS-C027802,Cc1nc(CSc2nnc(-c3ccc(Cl)cc3)o2)cs1,[M+H]+,35887,35889,324.00266,12,60.0,Cc1nc(CSc2nnc(-c3ccc(Cl)cc3)o2)cs1,7
pos,val,4126,POS-C027807,Cc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,[M+H]+,76464,76466,313.14258,41,60.0,Cc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,7
pos,val,4127,POS-C027826,Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C,[M+H]+,95893,95895,305.14083,13,20.0,Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C,4
pos,val,4128,POS-C027839,Cc1nc(N2CC(N3CCNC(=O)C3)C2)c(C#N)c(C)c1Cl,[M+H]+,98535,98537,320.12726,127,20.0,Cc1nc(N2CC(N3CCNC(=O)C3)C2)c(C#N)c(C)c1Cl,4
pos,val,4129,POS-C027849,Cc1nc(N2CCC(COc3ccc(F)cn3)C2)c2cnn(C)c2n1,[M+H]+,175112,175114,343.16771,66,60.0,Cc1nc(N2CCC(COc3ccc(F)cn3)C2)c2cnn(C)c2n1,7
pos,val,4130,POS-C027856,Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl,[M+H]+,321244,321246,437.15056,84,60.0,Cc1c(-c2c(Cl)c(Cl)ccc2)nc(CO)c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n1,23
pos,val,4131,POS-C027859,Cc1nc(N2CCCC(c3nc4ccccc4o3)C2)cc(C(F)(F)F)n1,[M+H]+,206204,206206,363.14272,6,45.0,Cc1nc(C(F)(F)F)cc(N2CCCC(c3nc4ccccc4o3)C2)n1,7
pos,val,4132,POS-C027861,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,[M+H]+,520782,520784,331.16994,47,60.0,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,7
pos,val,4133,POS-C027864,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1ccc2c(c1)OCO2,[M+H]+,219162,219164,341.16082,61,60.0,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1ccc2c(c1)OCO2,5
pos,val,4134,POS-C027876,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,[M+H]+,227244,227246,379.17761,68,30.0,Cc1c(F)c(=O)[nH]c(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)n1,15
pos,val,4135,POS-C027877,Cc1nc(N2CCN(C(=O)c3cn[nH]c3C)CC2)sc1C,[M+H]+,74361,74363,306.13831,9,20.0,Cc1c(C)sc(N2CCN(C(=O)c3c(C)[nH]nc3)CC2)n1,7
pos,val,4136,POS-C027880,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,[M+H]+,232374,232376,341.20844,6,20.0,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,7
pos,val,4137,POS-C027881,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,[M+H]+,224150,224152,344.18811,6,20.0,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,6
pos,val,4138,POS-C027888,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,[M+H]+,495725,495727,447.19461,12,45.0,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,4
pos,val,4139,POS-C027907,Cc1nc(N2CCOCC2)sc1CC(=O)O,[M+H]+,447073,447075,243.07979,14,60.0,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,6
pos,val,4140,POS-C027928,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Cl,[M+H]+,19732,19734,314.95304,85,20.0,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Cl,4
pos,val,4141,POS-C027936,Cc1nc(NC(C)c2ccccc2C)c2cnn(C)c2n1,[M+H]+,139775,139777,282.17132,31,60.0,Cc1nc(NC(C)c2ccccc2C)c2cnn(C)c2n1,7
pos,val,4142,POS-C027941,Cc1nc(NC2CC2)sc1C(=O)NCCc1c[nH]c2ccccc12,[M+H]+,219381,219383,341.14306,111,45.0,Cc1c(C(=O)NCCc2c[nH]c3ccccc23)sc(NC2CC2)n1,4
pos,val,4143,POS-C027948,Cc1nc(NCC(F)(F)CN)c(Cl)cc1C#N,[M+H]+,1116,1118,261.07131,66,60.0,Cc1nc(NCC(F)(F)CN)c(Cl)cc1C#N,7
pos,val,4144,POS-C027950,Cc1nc(NCC2CC3C=CC2CC3)cc2nncn12,[M+H]+,103576,103578,270.17132,66,20.0,Cc1nc(NCC2CC3C=CC2CC3)cc2nncn12,4
pos,val,4145,POS-C027953,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,[M+H]+,322262,322264,379.22409,130,20.0,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,6
pos,val,4146,POS-C027956,Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1,[M+H]+,248448,248450,383.13816,14,45.0,Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1,4
pos,val,4147,POS-C027963,Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1,[M+H]+,85819,85821,323.11142,17,20.0,Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1,7
pos,val,4148,POS-C027970,Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,[M+H]+,124118,124120,314.09577,86,60.0,Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,4
pos,val,4149,POS-C027973,Cc1nc(Nc2ccc(F)cc2F)cc(C2CCOCC2)n1,[M+H]+,130025,130027,306.14124,14,20.0,Cc1nc(Nc2ccc(F)cc2F)cc(C2CCOCC2)n1,5
pos,val,4150,POS-C027976,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,[M+H]+,489409,489411,385.17713,74,45.0,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,4
pos,val,4151,POS-C027977,Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1,[M+H]+,36954,36956,302.0911,85,20.0,Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1,6
pos,val,4152,POS-C027978,Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1,[M+H]+,138214,138216,318.12707,20,60.0,Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1,7
pos,val,4153,POS-C027980,Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C,[M+H]+,386504,386506,469.24588,6,20.0,Cc1c2c(nc(Nc3cn(C4CCNCC4)nc3)n1)N(C)c1cc3ccccc3cc1C(=O)N2C,4
pos,val,4154,POS-C027981,Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1,[M+H]+,380282,380284,491.23361,46,30.0,Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1,7
pos,val,4155,POS-C027984,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,[M+H]+,422147,422149,923.39993,7,60.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,2
pos,val,4156,POS-C027987,Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1,[M+H]+,405865,405867,641.22647,67,60.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccc(NC(=O)c4cc(C(F)(F)F)ccc4)c3)s2)cc(N2CCN(CCO)CC2)n1,3
pos,val,4157,POS-C027995,Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C,[M+H]+,73565,73567,358.07122,30,30.0,Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C,7
pos,val,4158,POS-C027999,Cc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)oc1C,[M+H]+,246224,246226,339.11617,26,60.0,Cc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)oc1C,7
pos,val,4159,POS-C028010,Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(sc2n1)CCC3,[M+H]+,332739,332741,424.1148,22,45.0,Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(CCC3)sc2n1,7
pos,val,4160,POS-C028012,Cc1nc(SCc2ccc(F)cc2)c2c3c(sc2n1)CCC3,[M+H]+,161991,161993,331.07335,4,20.0,Cc1nc(SCc2ccc(F)cc2)c2c3c(sc2n1)CCC3,4
pos,val,4161,POS-C028031,Cc1nc2c(NC(=O)N3CCCC4(CCN(C)CC4)C3)cccc2o1,[M+H]+,269007,269009,343.21285,85,45.0,Cc1nc2c(NC(=O)N3CCCC4(CCN(C)CC4)C3)cccc2o1,7
pos,val,4162,POS-C028040,Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2,[M+H]+,175809,175811,314.14992,13,20.0,Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2,7
pos,val,4163,POS-C028050,Cc1nc2c(c(N3CC(n4c(C(C)C)nc5ccccc54)C3)n1)CCC2,[M+H]+,320387,320389,348.21827,28,60.0,Cc1nc2c(c(N3CC(n4c(C(C)C)nc5ccccc54)C3)n1)CCC2,5
pos,val,4164,POS-C028052,Cc1nc2c(c(N3CCC(N(C)S(C)(=O)=O)CC3)n1)CCC2,[M+H]+,113901,113903,325.16927,4,20.0,Cc1nc2c(c(N3CCC(N(C)S(C)(=O)=O)CC3)n1)CCC2,5
pos,val,4165,POS-C028073,Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1,[M+H]+,254971,254973,373.14258,6,20.0,Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1,7
pos,val,4166,POS-C028077,Cc1nc2cc(C(=O)O)ccc2n1C,[M+H]+,310,312,191.0815,129,20.0,Cc1nc2c(ccc(C(=O)O)c2)n1C,6
pos,val,4167,POS-C028106,Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1,[M+H]+,88613,88615,331.06818,72,20.0,Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1,7
pos,val,4168,POS-C028121,Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1,[M+H]+,158154,158156,320.1142,16,20.0,Cc1nc2c(cc(NC(=O)Nc3c4ncccc4ncc3)cc2)o1,4
pos,val,4169,POS-C028126,Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1,[M+H]+,87901,87903,319.05695,12,45.0,Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1,4
pos,val,4170,POS-C028128,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,[M+H]+,485735,485737,344.13935,32,20.0,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,4
pos,val,4171,POS-C028129,Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O,[M+H]+,62066,62068,287.11387,26,60.0,Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O,4
pos,val,4172,POS-C028146,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,[M+H]+,495072,495074,402.2176,56,30.0,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,4
pos,val,4173,POS-C028153,Cc1nc2ccccc2n1C1CCN(S(=O)(=O)N2CCCC2)C1,[M+H]+,149329,149331,335.15362,17,45.0,Cc1nc2ccccc2n1C1CCN(S(=O)(=O)N2CCCC2)C1,7
pos,val,4174,POS-C028154,Cc1nc2ccccc2n1C1CN(C(=O)C2(c3ccc(F)cc3)CC2)C1,[M+H]+,308111,308113,350.16632,12,20.0,Cc1nc2ccccc2n1C1CN(C(=O)C2(c3ccc(F)cc3)CC2)C1,7
pos,val,4175,POS-C028163,Cc1nc2ccccc2n1C1CN(c2cc(=O)n3ccccc3n2)C1,[M+H]+,243951,243953,332.15059,15,20.0,Cc1nc2ccccc2n1C1CN(c2cc(=O)n3ccccc3n2)C1,7
pos,val,4176,POS-C028171,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,[M+H]+,528144,528146,317.15092,12,20.0,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,7
pos,val,4177,POS-C028176,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,[M+H]+,85197,85199,257.084,39,20.0,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,7
pos,val,4178,POS-C028177,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,[M+H]+,528822,528824,320.15059,10,30.0,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,7
pos,val,4179,POS-C028193,Cc1nc2ccccn2c(=O)c1NC(=O)COc1ccc(Cl)cc1,[M+H]+,158839,158841,344.07964,58,45.0,Cc1nc2ccccn2c(=O)c1NC(=O)COc1ccc(Cl)cc1,4
pos,val,4180,POS-C028195,Cc1nc2ccccn2c1-c1nnc2sc(-c3cnccn3)nn12,[M+H]+,81288,81290,335.08219,40,20.0,Cc1nc2ccccn2c1-c1nnc2sc(-c3cnccn3)nn12,3
pos,val,4181,POS-C028197,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,[M+H]+,118786,118788,313.08506,68,20.0,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,4
pos,val,4182,POS-C028205,Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC1c1c(C)n[nH]c1C,[M+H]+,297147,297149,367.22409,13,20.0,Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC1c1c(C)[nH]nc1C,7
pos,val,4183,POS-C028207,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1,[M+H]+,478738,478740,411.14431,7,20.0,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,12
pos,val,4184,POS-C028223,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,[M+H]+,533178,533180,348.12774,10,60.0,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,4
pos,val,4185,POS-C028231,Cc1nc2ncccn2c1C(=O)O,[M+H]+,438077,438079,178.0611,17,20.0,Cc1c(C(=O)O)n2cccnc2n1,7
pos,val,4186,POS-C028238,Cc1nc2ncnn2c(N2CCOCC2)c1Cc1ccccc1,[M+H]+,176992,176994,310.16624,74,60.0,Cc1nc2ncnn2c(N2CCOCC2)c1Cc1ccccc1,5
pos,val,4187,POS-C028249,Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)CCCC3,[M+H]+,161035,161037,446.06598,6,20.0,Cc1nc2c(c3c(CCCC3)s2)c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl,4
pos,val,4188,POS-C028251,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,[M+H]+,516436,516438,330.09069,35,30.0,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,4
pos,val,4189,POS-C028254,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,[M+H]+,391334,391336,478.17592,6,20.0,Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,7
pos,val,4190,POS-C028255,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1,[M+H]+,496686,496688,460.18534,22,60.0,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,7
pos,val,4191,POS-C028259,Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1,[M+H]+,183024,183026,300.17065,107,30.0,Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1,4
pos,val,4192,POS-C028269,Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1,[M+H]+,30203,30205,291.14272,28,60.0,Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1,7
pos,val,4193,POS-C028270,Cc1ncc(C(=O)NS(=O)(=O)c2cnn(-c3ccccc3)c2)s1,[M+H]+,58265,58267,349.04236,14,30.0,Cc1ncc(C(=O)NS(=O)(=O)c2cn(-c3ccccc3)nc2)s1,4
pos,val,4194,POS-C028271,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,[M+H]+,17408,17410,257.09544,11,15.0,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,4
pos,val,4195,POS-C028274,Cc1ncc(C(=O)O)cc1C(=O)NCc1ccc(C(C)C)cc1,[M+H]+,217362,217364,313.15467,11,20.0,Cc1c(C(=O)NCc2ccc(C(C)C)cc2)cc(C(=O)O)cn1,7
pos,val,4196,POS-C028277,Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12,[M+H]+,307547,307549,370.17747,39,60.0,Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3c(C)n4ccc5c(cccn5)c4n3)nc12,4
pos,val,4197,POS-C028278,Cc1ncc(CC(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)s1,[M+H]+,260703,260705,399.15977,16,20.0,Cc1ncc(CC(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)s1,7
pos,val,4198,POS-C028292,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2,[M+H]+,541652,541654,398.1333,35,20.0,Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1,4
pos,val,4199,POS-C028299,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,[M+H]+,175229,175231,282.16009,78,45.0,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,7
pos,val,4200,POS-C028300,Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1,[M+H]+,169218,169220,340.12266,22,20.0,Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1,7
pos,val,4201,POS-C028329,Cc1nccc(C(=O)Nc2ccc3c(c2)OCCO3)n1,[M+H]+,59586,59588,272.10297,62,60.0,Cc1nccc(C(=O)Nc2cc3c(cc2)OCCO3)n1,4
pos,val,4202,POS-C028330,Cc1nccc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)n1,[M+H]+,56335,56337,315.07556,32,60.0,Cc1nccc(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)n1,7
pos,val,4203,POS-C028334,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,[M+H]+,237079,237081,345.23974,128,20.0,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,4
pos,val,4204,POS-C028338,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1,[M+H]+,521199,521201,301.21352,76,60.0,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,7
pos,val,4205,POS-C028346,Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1,[M+H]+,51399,51401,265.1659,46,60.0,Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1,7
pos,val,4206,POS-C028350,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1,[M+H]+,110999,111001,291.18155,30,60.0,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1,7
pos,val,4207,POS-C028354,Cc1nccc(OC2CCCN(C(=O)OCc3ccccc3)C2)n1,[M+H]+,221325,221327,328.16557,41,20.0,Cc1nccc(OC2CCCN(C(=O)OCc3ccccc3)C2)n1,4
pos,val,4208,POS-C028364,Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12,[M+H]+,276563,276565,377.15206,29,45.0,Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1,7
pos,val,4209,POS-C028369,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,[M+H]+,402450,402452,575.19172,37,20.0,Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1,5
pos,val,4210,POS-C028375,Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1,[M+H]+,140621,140623,310.17747,5,60.0,Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1,7
pos,val,4211,POS-C028382,Cc1nccn1-c1ccnc(C(=O)NCCc2ccc3c(c2)OCCO3)c1,[M+H]+,283311,283313,365.16082,150,20.0,Cc1nccn1-c1cc(C(=O)NCCc2cc3c(cc2)OCCO3)ncc1,5
pos,val,4212,POS-C028383,Cc1nccn1-c1ccnc(C(=O)O)c1,[M+H]+,9533,9535,204.07675,82,15.0,Cc1nccn1-c1cc(C(=O)O)ncc1,7
pos,val,4213,POS-C028385,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C,[M+H]+,483991,483993,321.20737,25,60.0,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,7
pos,val,4214,POS-C028389,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,[M+H]+,213418,213420,294.16009,128,20.0,Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C,12
pos,val,4215,POS-C028390,Cc1nccn1CC1CN(C(=O)C(c2ccccc2)c2ccccc2)C1,[M+H]+,335859,335861,346.19139,26,60.0,Cc1nccn1CC1CN(C(=O)C(c2ccccc2)c2ccccc2)C1,7
pos,val,4216,POS-C028400,Cc1nccn1CC1CN(c2nc3ccc(Cl)cc3s2)C1,[M+H]+,89568,89570,319.07787,32,20.0,Cc1nccn1CC1CN(c2nc3ccc(Cl)cc3s2)C1,7
pos,val,4217,POS-C028402,Cc1nccn1CC1CN(c2nccn3nc(C4CC4)cc23)C1,[M+H]+,181582,181584,309.18222,125,20.0,Cc1nccn1CC1CN(c2nccn3nc(C4CC4)cc23)C1,7
pos,val,4218,POS-C028407,Cc1nccnc1N1CCCCC1,[M+H]+,4891,4893,178.13387,98,20.0,Cc1nccnc1N1CCCCC1,4
pos,val,4219,POS-C028416,Cc1ncn(CC(=O)NCc2nccnc2-c2ccco2)c(=O)c1C,[M+H]+,169167,169169,340.14042,15,15.0,Cc1ncn(CC(=O)NCc2nccnc2-c2ccco2)c(=O)c1C,4
pos,val,4220,POS-C028418,Cc1ncn2ccc(C(=O)O)cc12,[M+H]+,445371,445373,177.06585,15,20.0,Cc1c2cc(C(=O)O)ccn2cn1,7
pos,val,4221,POS-C028420,Cc1ncnc(C(=O)NCc2ccc(Br)cc2)c1C,[M+H]+,60056,60058,320.0393,9,30.0,Cc1ncnc(C(=O)NCc2ccc(Br)cc2)c1C,4
pos,val,4222,POS-C028423,Cc1ncnc(C(=O)NCc2cccc(C(F)(F)F)c2)c1C,[M+H]+,87443,87445,310.11617,20,45.0,Cc1ncnc(C(=O)NCc2cccc(C(F)(F)F)c2)c1C,7
pos,val,4223,POS-C028431,Cc1ncnc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)c1C,[M+H]+,271491,271493,361.20566,109,20.0,Cc1c(C)c(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)ncn1,6
pos,val,4224,POS-C028433,Cc1ncnc(N2CC3CN(c4cccc(C#N)n4)CC3C2)c1C,[M+H]+,219672,219674,321.18222,118,20.0,Cc1ncnc(N2CC3CN(c4cccc(C#N)n4)CC3C2)c1C,5
pos,val,4225,POS-C028434,Cc1ncnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)c1C,[M+H]+,189187,189189,343.16994,3,20.0,Cc1ncnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)c1C,4
pos,val,4226,POS-C028436,Cc1ncnc(N2CCC(S(=O)(=O)N3CCCCC3)CC2)c1C,[M+H]+,154287,154289,339.18492,37,60.0,Cc1c(C)c(N2CCC(S(=O)(=O)N3CCCCC3)CC2)ncn1,4
pos,val,4227,POS-C028465,Cc1ncnc(OCC2CCN(C(=O)c3ccncc3)CC2)c1C,[M+H]+,225619,225621,327.18155,24,20.0,Cc1ncnc(OCC2CCN(C(=O)c3ccncc3)CC2)c1C,4
pos,val,4228,POS-C028478,Cc1ncsc1C(=O)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,24907,24909,341.00662,28,20.0,Cc1ncsc1C(=O)N1CC(Cn2cc(Br)cn2)C1,4
pos,val,4229,POS-C028483,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,[M+H]+,510001,510003,322.11323,34,60.0,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,7
pos,val,4230,POS-C028485,Cc1ncsc1C(=O)NC1(C(=O)O)CCCCC1,[M+H]+,29443,29445,269.09544,101,20.0,Cc1c(C(=O)NC2(C(=O)O)CCCCC2)scn1,7
pos,val,4231,POS-C028496,Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O,[M+H]+,22299,22301,251.05818,146,45.0,Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O,7
pos,val,4232,POS-C028497,Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,[M+H]+,344001,344003,481.16708,23,30.0,Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,7
pos,val,4233,POS-C028500,Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccccn2)CC1,[M+H]+,364592,364594,431.19901,5,30.0,Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccccn2)CC1,4
pos,val,4234,POS-C028506,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,[M+H]+,505085,505087,221.07208,102,20.0,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,7
pos,val,4235,POS-C028518,Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O,[M+H]+,35065,35067,271.06889,58,20.0,Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O,7
pos,val,4236,POS-C028520,Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1,[M+H]+,357071,357073,374.23392,82,30.0,Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1,7
pos,val,4237,POS-C028529,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,[M+H]+,372069,372071,459.24244,21,30.0,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,4
pos,val,4238,POS-C028538,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12,[M+H]+,529255,529257,339.14517,54,60.0,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,4
pos,val,4239,POS-C028543,Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21,[M+H]+,304024,304026,389.1276,6,20.0,Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21,4
pos,val,4240,POS-C028544,Cc1nn(-c2ccccc2)cc1CNCC1CCC2(CCOCC2)C1O,[M+H]+,325104,325106,356.23325,63,20.0,Cc1nn(-c2ccccc2)cc1CNCC1CCC2(CCOCC2)C1O,6
pos,val,4241,POS-C028545,Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1,[M+H]+,283357,283359,365.16082,64,20.0,Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1,4
pos,val,4242,POS-C028552,Cc1nn(-c2cccnc2)nc1C(=O)O,[M+H]+,445857,445859,205.072,38,15.0,Cc1nn(-c2cnccc2)nc1C(=O)O,7
pos,val,4243,POS-C028557,Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C,[M+H]+,301208,301210,387.2503,25,20.0,Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C,7
pos,val,4244,POS-C028570,Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC2CN(c3ccc(C#N)cn3)CC21,[M+H]+,297157,297159,415.19107,18,60.0,Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC2CN(c3ccc(C#N)cn3)CC21,4
pos,val,4245,POS-C028573,Cc1nn(C(C)CC(=O)O)c(C)c1Br,[M+H]+,441554,441556,261.02332,28,60.0,Cc1nn(C(C)CC(=O)O)c(C)c1Br,7
pos,val,4246,POS-C028576,Cc1nn(C(F)F)c(C)c1C(=O)Nc1ccn(Cc2ccccc2)n1,[M+H]+,166454,166456,346.14739,23,20.0,Cc1nn(C(F)F)c(C)c1C(=O)Nc1ccn(Cc2ccccc2)n1,7
pos,val,4247,POS-C028584,Cc1nn(C)c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C,[M+H]+,184587,184589,328.1768,46,45.0,Cc1nn(C)c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C,7
pos,val,4248,POS-C028586,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,[M+H]+,191364,191366,346.18737,150,20.0,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,6
pos,val,4249,POS-C028587,Cc1nn(C)c(=O)c(C(=O)O)c1C,[M+H]+,501529,501531,183.07642,26,20.0,Cc1nn(C)c(=O)c(C(=O)O)c1C,7
pos,val,4250,POS-C028601,Cc1nn(C)c(C)c1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,[M+H]+,193627,193629,345.20335,4,60.0,Cc1nn(C)c(C)c1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,7
pos,val,4251,POS-C028606,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1,[M+H]+,474605,474607,350.16746,28,20.0,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,7
pos,val,4252,POS-C028607,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,[M+H]+,450497,450499,265.12952,33,30.0,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,4
pos,val,4253,POS-C028608,Cc1nn(C)c(C)c1C(=O)NC1CCN(Cc2ccsc2)C1,[M+H]+,149685,149687,319.15871,32,60.0,Cc1nn(C)c(C)c1C(=O)NC1CCN(Cc2ccsc2)C1,7
pos,val,4254,POS-C028625,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,[M+H]+,269535,269537,371.219,61,20.0,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,4
pos,val,4255,POS-C028634,Cc1nn(C)c(C)c1CNC(=O)c1sc2ccccc2c1Cl,[M+H]+,125802,125804,334.07754,6,30.0,Cc1nn(C)c(C)c1CNC(=O)c1sc2ccccc2c1Cl,7
pos,val,4256,POS-C028636,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,[M+H]+,452848,452850,280.15904,14,20.0,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,7
pos,val,4257,POS-C028642,Cc1nn(C)c(C)c1S(=O)(=O)N(CCc1cccs1)C1CC1,[M+H]+,108546,108548,340.1148,26,15.0,Cc1nn(C)c(C)c1S(=O)(=O)N(CCc1cccs1)C1CC1,7
pos,val,4258,POS-C028643,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1,[M+H]+,141943,141945,338.1333,54,60.0,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1,7
pos,val,4259,POS-C028644,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccsc1)C1CC1,[M+H]+,73561,73563,326.09914,37,60.0,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccsc1)C1CC1,7
pos,val,4260,POS-C028650,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,[M+H]+,475780,475782,433.15157,4,20.0,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,6
pos,val,4261,POS-C028654,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,[M+H]+,530702,530704,376.13255,24,30.0,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,4
pos,val,4262,POS-C028660,Cc1nn(C)c(C)c1[C@H]1[C@H](NC2CCC3(CCCC3)CC2)CC(=O)N1C,[M+H]+,327136,327138,359.28054,150,20.0,Cc1nn(C)c(C)c1[C@H]1[C@H](NC2CCC3(CCCC3)CC2)CC(=O)N1C,7
pos,val,4263,POS-C028661,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12,[M+H]+,500020,500022,850.39564,51,20.0,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,4
pos,val,4264,POS-C028669,Cc1nn(C)c2nc(C3CC3)cc(C(=O)O)c12,[M+H]+,25438,25440,232.10805,4,20.0,Cc1nn(C)c2c1c(C(=O)O)cc(C1CC1)n2,7
pos,val,4265,POS-C028677,Cc1nn(C)c2ncc(NC(=O)NCc3ncccc3F)cc12,[M+H]+,90228,90230,315.13641,150,20.0,Cc1nn(C)c2c1cc(NC(=O)NCc1c(F)cccn1)cn2,4
pos,val,4266,POS-C028679,Cc1nn(C)c2ncc(S(=O)(=O)N3CCC(C)CC3)cc12,[M+H]+,75747,75749,309.13797,98,20.0,Cc1nn(C)c2c1cc(S(=O)(=O)N1CCC(C)CC1)cn2,7
pos,val,4267,POS-C028680,Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12,[M+H]+,69096,69098,308.10634,150,20.0,Cc1nn(C)c2c1cc(C(=O)N1CCC(CC(=O)O)C1)s2,4
pos,val,4268,POS-C028681,Cc1nn(C)c2sc(C(=O)O)cc12,[M+H]+,438297,438299,197.03792,150,20.0,Cc1nn(C)c2c1cc(C(=O)O)s2,7
pos,val,4269,POS-C028682,Cc1nn(C)cc1-c1ccn(CC(=O)O)n1,[M+H]+,2721,2723,221.1033,24,20.0,Cc1nn(C)cc1-c1nn(CC(=O)O)cc1,7
pos,val,4270,POS-C028697,Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1,[M+H]+,369494,369496,404.24449,16,60.0,Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1,4
pos,val,4271,POS-C028710,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)ncn2C,[M+H]+,222382,222384,388.14379,25,45.0,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc2c(cc1)n(C)cn2,7
pos,val,4272,POS-C028721,Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl,[M+H]+,39303,39305,298.05084,64,20.0,Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl,4
pos,val,4273,POS-C028725,Cc1nn(CC(=O)O)c(C)c1C,[M+H]+,558479,558481,169.09715,24,20.0,Cc1nn(CC(=O)O)c(C)c1C,7
pos,val,4274,POS-C028728,Cc1nn(CC(=O)O)c2ncccc12,[M+H]+,446366,446368,192.07675,22,30.0,Cc1nn(CC(=O)O)c2c1cccn2,7
pos,val,4275,POS-C028739,Cc1nn(CC(N)=O)c(=O)c2nn(-c3ccccc3Cl)c(C)c12,[M+H]+,87121,87123,332.09088,12,15.0,Cc1nn(CC(N)=O)c(=O)c2nn(-c3ccccc3Cl)c(C)c12,7
pos,val,4276,POS-C028758,Cc1nn(CCNC(=O)c2ccc(OC(C)C)cc2)c(C)c1-c1cccs1,[M+H]+,319952,319954,384.17402,5,30.0,Cc1nn(CCNC(=O)c2ccc(OC(C)C)cc2)c(C)c1-c1cccs1,6
pos,val,4277,POS-C028760,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,[M+H]+,454051,454053,312.06649,20,20.0,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,4
pos,val,4278,POS-C028766,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,[M+H]+,73533,73535,326.09914,33,60.0,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,6
pos,val,4279,POS-C028767,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,[M+H]+,533925,533927,428.12502,5,20.0,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,7
pos,val,4280,POS-C028773,Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1,[M+H]+,209376,209378,430.08653,4,20.0,Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1,6
pos,val,4281,POS-C028786,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,[M+H]+,453157,453159,340.99128,10,30.0,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,4
pos,val,4282,POS-C028791,Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)CCc1cncs1,[M+H]+,341109,341111,411.18492,29,45.0,Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)CCc1cncs1,7
pos,val,4283,POS-C028796,Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1C1COCCN1C,[M+H]+,293078,293080,353.1972,39,20.0,Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1C1COCCN1C,7
pos,val,4284,POS-C028804,Cc1nn2c(NCC3CCCO3)c3c(nc2c1-c1ccccc1)CCC3,[M+H]+,318160,318162,349.20229,35,20.0,Cc1nn2c(NCC3CCCO3)c3c(nc2c1-c1ccccc1)CCC3,4
pos,val,4285,POS-C028808,Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1,[M+H]+,13684,13686,329.01952,23,20.0,Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1,4
pos,val,4286,POS-C028812,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,[M+H]+,519643,519645,301.1659,116,20.0,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,7
pos,val,4287,POS-C028813,Cc1nn2cc(C(=O)O)nc2s1,[M+H]+,429655,429657,184.01752,22,20.0,Cc1nn2cc(C(=O)O)nc2s1,5
pos,val,4288,POS-C028815,Cc1nn2cccnc2c1C(=O)O,[M+H]+,438087,438089,178.0611,141,20.0,Cc1nn2cccnc2c1C(=O)O,4
pos,val,4289,POS-C028816,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,[M+H]+,536853,536855,408.20639,150,20.0,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,7
pos,val,4290,POS-C028846,Cc1nnc(C2CCCN(c3ncnc4ccc(F)cc34)C2)o1,[M+H]+,126774,126776,314.14116,4,20.0,Cc1nnc(C2CCCN(c3ncnc4ccc(F)cc34)C2)o1,14
pos,val,4291,POS-C028850,Cc1nnc(C2CN(C(=O)NCC3CCCC3)CCO2)o1,[M+H]+,78270,78272,295.17647,48,20.0,Cc1nnc(C2CN(C(=O)NCC3CCCC3)CCO2)o1,4
pos,val,4292,POS-C028858,Cc1nnc(CN2CCC(Oc3ncc(Cl)cn3)CC2)n1C,[M+H]+,73017,73019,323.13816,87,20.0,Cc1nnc(CN2CCC(Oc3ncc(Cl)cn3)CC2)n1C,7
pos,val,4293,POS-C028860,Cc1nnc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)o1,[M+H]+,43268,43270,329.13322,71,60.0,Cc1nnc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)o1,7
pos,val,4294,POS-C028864,Cc1nnc(CN2CCNCC2)s1,[M+H]+,436155,436157,199.10119,45,60.0,Cc1nnc(CN2CCNCC2)s1,4
pos,val,4295,POS-C028870,Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1,[M+H]+,328992,328994,404.12726,93,60.0,Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)o1,7
pos,val,4296,POS-C028876,Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1,[M+H]+,95930,95932,337.1129,105,60.0,Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1,7
pos,val,4297,POS-C028892,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,[M+H]+,462027,462029,326.10701,62,20.0,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,7
pos,val,4298,POS-C028897,Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1,[M+H]+,23638,23640,316.08383,41,20.0,Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1,7
pos,val,4299,POS-C028906,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,[M+H]+,452758,452760,313.11513,28,60.0,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,7
pos,val,4300,POS-C028910,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,[M+H]+,513423,513425,345.09506,112,20.0,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,4
pos,val,4301,POS-C028914,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,[M+H]+,514621,514623,337.16052,100,20.0,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,14
pos,val,4302,POS-C028924,Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1,[M+H]+,20860,20862,308.02704,32,60.0,Cc1nnc(NC(=O)Cn2cnc3c(ccs3)c2=O)s1,4
pos,val,4303,POS-C028925,Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1,[M+H]+,41657,41659,346.09439,15,20.0,Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1,7
pos,val,4304,POS-C028933,Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12,[M+H]+,325581,325583,380.25572,50,20.0,Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12,4
pos,val,4305,POS-C028939,Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1,[M+H]+,55926,55928,382.95181,6,30.0,Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1,4
pos,val,4306,POS-C028941,Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1,[M+H]+,303896,303898,486.06651,110,20.0,Cc1nnc(SCC(=O)N/N=C/c2c(-c3cc(Cl)c(Cl)cc3)[nH]nc2)n1-c1ccccc1,7
pos,val,4307,POS-C028943,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl,[M+H]+,144763,144765,386.12121,21,60.0,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl,4
pos,val,4308,POS-C028956,Cc1nnc(SCc2ccccc2F)n1NCc1cccs1,[M+H]+,90220,90222,335.07949,35,30.0,Cc1nnc(SCc2ccccc2F)n1NCc1cccs1,7
pos,val,4309,POS-C028965,Cc1nnc2c(N3CCC(COc4ccc(F)cn4)C3)nccn12,[M+H]+,130741,130743,329.15206,10,20.0,Cc1nnc2c(N3CCC(COc4ccc(F)cn4)C3)nccn12,7
pos,val,4310,POS-C028972,Cc1nnc2c(N3CCOC(C(=O)NC4CC4)C3)nccn12,[M+H]+,72664,72666,303.1564,58,20.0,Cc1nnc2c(N3CCOC(C(=O)NC4CC4)C3)nccn12,7
pos,val,4311,POS-C028973,Cc1nnc2c(NC3CCN(C4CCOCC4)C3)nccn12,[M+H]+,111420,111422,303.19279,71,60.0,Cc1nnc2c(NC3CCN(C4CCOCC4)C3)nccn12,7
pos,val,4312,POS-C028986,Cc1nnc2ccc(N3CC(N(C)CCn4ccnn4)C3)nn12,[M+H]+,74526,74528,314.18362,134,20.0,Cc1nnc2ccc(N3CC(N(C)CCn4ccnn4)C3)nn12,7
pos,val,4313,POS-C029016,Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2,[M+H]+,20375,20377,308.9804,112,20.0,Cc1nnc2SCC(c3ccc(Br)cc3)=Nn12,12
pos,val,4314,POS-C029031,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,[M+H]+,527996,527998,305.13969,14,20.0,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,4
pos,val,4315,POS-C029032,Cc1nnccc1NC(=O)N1CCC(CCc2ccccc2)CC1,[M+H]+,264721,264723,325.20229,25,20.0,Cc1c(NC(=O)N2CCC(CCc3ccccc3)CC2)ccnn1,7
pos,val,4316,POS-C029041,Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1cccc(N(C)C)n1,[M+H]+,263165,263167,366.20368,104,30.0,Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1nc(N(C)C)ccc1,7
pos,val,4317,POS-C029046,Cc1nnsc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,[M+H]+,74037,74039,322.13322,10,30.0,Cc1nnsc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,7
pos,val,4318,POS-C029052,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,[M+H]+,552056,552058,457.1758,43,60.0,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,31
pos,val,4319,POS-C029062,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,[M+H]+,84307,84309,281.1033,25,30.0,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,7
pos,val,4320,POS-C029063,Cc1noc(-c2cccnc2N2CCC(NC(=O)c3ccccc3)C2)n1,[M+H]+,250305,250307,350.16115,11,20.0,Cc1noc(-c2cccnc2N2CCC(NC(=O)c3ccccc3)C2)n1,7
pos,val,4321,POS-C029067,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1,[M+H]+,510167,510169,273.1346,150,20.0,Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1,4
pos,val,4322,POS-C029083,Cc1noc(C)c1C(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,[M+H]+,137074,137076,335.12693,26,20.0,Cc1noc(C)c1C(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,4
pos,val,4323,POS-C029094,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,[M+H]+,124134,124136,314.09577,53,45.0,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,7
pos,val,4324,POS-C029110,Cc1noc(C)c1CC(=O)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,[M+H]+,355149,355151,404.2081,54,60.0,Cc1noc(C)c1CC(=O)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,7
pos,val,4325,POS-C029121,Cc1noc(C)c1CC(=O)NCC1(c2cccs2)CCCC1,[M+H]+,186576,186578,319.14747,57,20.0,Cc1noc(C)c1CC(=O)NCC1(c2cccs2)CCCC1,7
pos,val,4326,POS-C029126,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1,[M+H]+,127396,127398,317.09544,86,20.0,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1,4
pos,val,4327,POS-C029127,Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1,[M+H]+,210367,210369,311.13902,74,20.0,Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1,4
pos,val,4328,POS-C029131,Cc1noc(C)c1CC(=O)O,[M+H]+,434611,434613,156.06552,21,60.0,Cc1noc(C)c1CC(=O)O,7
pos,val,4329,POS-C029134,Cc1noc(C)c1CCC(=O)N1CC(Cn2cc(Cl)cn2)C1,[M+H]+,102106,102108,323.12693,63,60.0,Cc1noc(C)c1CCC(=O)N1CC(Cn2cc(Cl)cn2)C1,4
pos,val,4330,POS-C029135,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,[M+H]+,525472,525474,349.16704,14,15.0,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,4
pos,val,4331,POS-C029140,Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1,[M+H]+,231049,231051,349.15804,38,30.0,Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1,7
pos,val,4332,POS-C029141,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,[M+H]+,469426,469428,329.16082,19,30.0,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,7
pos,val,4333,POS-C029143,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,[M+H]+,469543,469545,329.16082,10,20.0,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,7
pos,val,4334,POS-C029149,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,[M+H]+,168904,168906,324.1455,40,45.0,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,7
pos,val,4335,POS-C029153,Cc1noc(C)c1CN1CCCC(N(C)S(C)(=O)=O)C1,[M+H]+,53335,53337,302.15329,38,60.0,Cc1noc(C)c1CN1CCCC(N(C)S(C)(=O)=O)C1,7
pos,val,4336,POS-C029180,Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1,[M+H]+,52212,52214,316.13255,36,20.0,Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1,4
pos,val,4337,POS-C029191,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,[M+H]+,458497,458499,332.11757,17,20.0,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,7
pos,val,4338,POS-C029197,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,[M+H]+,183908,183910,332.16048,10,20.0,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,7
pos,val,4339,POS-C029198,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1,[M+H]+,459231,459233,322.12199,31,20.0,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,7
pos,val,4340,POS-C029200,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1,[M+H]+,454386,454388,285.14583,106,60.0,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,7
pos,val,4341,POS-C029203,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1,[M+H]+,468759,468761,374.12814,73,60.0,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,7
pos,val,4342,POS-C029211,Cc1noc(C2CCN(CC3CCCCO3)CC2)n1,[M+H]+,78595,78597,266.1863,84,60.0,Cc1noc(C2CCN(CC3CCCCO3)CC2)n1,7
pos,val,4343,POS-C029214,Cc1noc(C2CN(C(=O)c3cc(-c4ccco4)on3)C2)n1,[M+H]+,58271,58273,301.09313,14,20.0,Cc1noc(C2CN(C(=O)c3cc(-c4ccco4)on3)C2)n1,4
pos,val,4344,POS-C029217,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,[M+H]+,60352,60354,341.05666,24,30.0,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,7
pos,val,4345,POS-C029220,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,[M+H]+,516939,516941,325.14075,22,30.0,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,7
pos,val,4346,POS-C029225,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,[M+H]+,474988,474990,340.1768,97,20.0,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,7
pos,val,4347,POS-C029233,Cc1noc(CNC(=O)N2CCCCC2Cc2ccccc2)n1,[M+H]+,187691,187693,315.18155,8,60.0,Cc1noc(CNC(=O)N2CCCCC2Cc2ccccc2)n1,7
pos,val,4348,POS-C029234,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,[M+H]+,17652,17654,269.12443,29,30.0,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,4
pos,val,4349,POS-C029241,Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1,[M+H]+,40686,40688,320.08119,79,20.0,Cc1noc(NC(=O)Cn2cnc3c(c(C)c(C)s3)c2=O)n1,4
pos,val,4350,POS-C029260,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,[M+H]+,535867,535869,376.16894,150,20.0,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,7
pos,val,4351,POS-C029262,Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1,[M+H]+,66071,66073,294.12485,3,20.0,Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1,2
pos,val,4352,POS-C029263,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,[M+H]+,519312,519314,301.1659,118,20.0,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,7
pos,val,4353,POS-C029267,Cc1nsc(Br)c1C(=O)NC(C)CC(C)O,[M+H]+,4813,4815,307.01104,146,20.0,Cc1nsc(Br)c1C(=O)NC(C)CC(C)O,4
pos,val,4354,POS-C029270,Cc1nsc(N(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)n1,[M+H]+,72285,72287,339.09439,13,20.0,Cc1nsc(N(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)n1,7
pos,val,4355,POS-C029275,Cc1nsc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1,[M+H]+,104324,104326,318.13831,14,20.0,Cc1nsc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1,7
pos,val,4356,POS-C029287,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,[M+H]+,450662,450664,315.09439,36,45.0,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,7
pos,val,4357,POS-C029293,Cc1nsc2ncc(C(=O)O)cc12,[M+H]+,558766,558768,195.02227,39,45.0,Cc1nsc2c1cc(C(=O)O)cn2,7
pos,val,4358,POS-C029305,Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O,[M+H]+,391202,391204,485.18195,4,60.0,Cc1c(Cn2ccn3nc(-c4cc5c(cc4)OCO5)cc3c2=O)nc(-c2ccc(OC(C)C)cc2)o1,2
pos,val,4359,POS-C029308,Cc1oc(-c2ccccc2)nc1C(=O)O,[M+H]+,21316,21318,204.06552,23,45.0,Cc1c(C(=O)O)nc(-c2ccccc2)o1,7
pos,val,4360,POS-C029316,Cc1oc(-c2ccccc2)nc1Cn1c(=O)n(C2CC2)c(=O)c2cc(F)c(F)cc21,[M+H]+,328543,328545,410.13107,16,20.0,Cc1c(Cn2c(=O)n(C3CC3)c(=O)c3cc(F)c(F)cc32)nc(-c2ccccc2)o1,4
pos,val,4361,POS-C029318,Cc1oc(-c2ccccc2F)nc1C(=O)O,[M+H]+,20125,20127,222.0561,35,20.0,Cc1c(C(=O)O)nc(-c2ccccc2F)o1,7
pos,val,4362,POS-C029320,Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(O)(C(N)=O)CC1,[M+H]+,139264,139266,350.1169,62,20.0,Cc1c(CC(=O)N2CCC(O)(C(N)=O)CC2)nc(-c2cccs2)o1,7
pos,val,4363,POS-C029321,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1,[M+H]+,520563,520565,307.14747,13,60.0,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,7
pos,val,4364,POS-C029330,Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O,[M+H]+,74944,74946,330.10058,14,30.0,Cc1c(S(C)(=O)=O)cc(C(=O)N2CCCCC2CC(=O)O)o1,4
pos,val,4365,POS-C029333,Cc1oc(C(=O)O)cc1S(=O)(=O)N(C)c1cccc2cccnc12,[M+H]+,121293,121295,347.06962,89,20.0,Cc1c(S(=O)(=O)N(C)c2c3ncccc3ccc2)cc(C(=O)O)o1,4
pos,val,4366,POS-C029337,Cc1oc(C(C)C)nc1C(=O)O,[M+H]+,435602,435604,170.08117,39,60.0,Cc1c(C(=O)O)nc(C(C)C)o1,7
pos,val,4367,POS-C029339,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N(C)Cc1ccccc1-c1ccccc1,[M+H]+,313238,313240,399.1373,13,60.0,Cc1c(C(=O)N(C)Cc2ccccc2-c2ccccc2)c(S(N)(=O)=O)c(C)o1,7
pos,val,4368,POS-C029340,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1,[M+H]+,295257,295259,436.15368,74,60.0,Cc1c(C(=O)NCC(C(=O)N2CCOCC2)c2ccccc2)c(S(N)(=O)=O)c(C)o1,7
pos,val,4369,POS-C029348,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,[M+H]+,398065,398067,487.18636,150,20.0,Cc1c(C)c2cc3c(cc2o1)oc(=O)c(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c3C,7
pos,val,4370,POS-C029350,Cc1oc2ccccc2c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,[M+H]+,190547,190549,366.1482,114,20.0,Cc1c(CNC(=O)N2CCC(CS(N)(=O)=O)CC2)c2ccccc2o1,4
pos,val,4371,POS-C029360,Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,232578,232580,433.13405,25,15.0,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,7
pos,val,4372,POS-C029363,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,[M+H]+,507840,507842,309.08383,150,20.0,Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1,12
pos,val,4373,POS-C029375,Cc1occc1C(=O)NC1CCCCCC1C(=O)O,[M+H]+,74670,74672,266.13868,17,20.0,Cc1c(C(=O)NC2CCCCCC2C(=O)O)cco1,7
pos,val,4374,POS-C029380,Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,[M+H]+,179955,179957,301.15467,41,60.0,Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,4
pos,val,4375,POS-C029381,Cc1occc1C(=O)NNC(=O)c1ccccc1I,[M+H]+,37118,37120,370.98872,44,20.0,Cc1c(C(=O)NNC(=O)c2ccccc2I)cco1,4
pos,val,4376,POS-C029390,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,[M+H]+,242547,242549,470.03387,57,20.0,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(Cl)cccc2Cl)no1,4
pos,val,4377,POS-C029405,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1,[M+H]+,119312,119314,280.10805,35,60.0,Cc1c(C(=O)Nc2ccncc2)c(-c2ccccc2)no1,7
pos,val,4378,POS-C029406,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,[M+H]+,207261,207263,340.11142,14,60.0,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,7
pos,val,4379,POS-C029415,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCC1,[M+H]+,129507,129509,305.10513,10,20.0,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCC1,4
pos,val,4380,POS-C029427,Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,[M+H]+,215134,215136,338.16115,15,30.0,Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,4
pos,val,4381,POS-C029438,Cc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1Br,[M+H]+,125346,125348,362.03211,91,60.0,Cc1c(Br)cc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,4
pos,val,4382,POS-C029442,Cc1sc(-c2ccco2)nc1C(=O)O,[M+H]+,444970,444972,210.02194,84,20.0,Cc1c(C(=O)O)nc(-c2ccco2)s1,7
pos,val,4383,POS-C029449,Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,[M+H]+,299542,299544,469.15739,23,30.0,Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,4
pos,val,4384,POS-C029450,Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1,[M+H]+,360205,360207,493.19377,39,30.0,Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1,4
pos,val,4385,POS-C029466,Cc1sc(C)c(C2C=CNC=N2)c1I,[M+H]+,502736,502738,318.97604,106,45.0,Cc1c(I)c(C2C=CNC=N2)c(C)s1,12
pos,val,4386,POS-C029472,Cc1sc(CCNC(=O)c2ccnn2C)nc1-c1ccccc1,[M+H]+,172786,172788,327.12741,87,20.0,Cc1c(-c2ccccc2)nc(CCNC(=O)c2ccnn2C)s1,7
pos,val,4387,POS-C029473,Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2,[M+H]+,133029,133031,304.08243,21,15.0,Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2,9
pos,val,4388,POS-C029477,Cc1sc(NC(=O)CN2CCc3ccccc32)c(C#N)c1C,[M+H]+,168569,168571,312.11651,35,20.0,Cc1sc(NC(=O)CN2CCc3ccccc32)c(C#N)c1C,7
pos,val,4389,POS-C029481,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,[M+H]+,453829,453831,324.0568,36,20.0,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,4
pos,val,4390,POS-C029485,Cc1sc(NC(=O)c2ccco2)c(CN2CCN(C)CC2)c1C,[M+H]+,189900,189902,334.15837,16,15.0,Cc1sc(NC(=O)c2ccco2)c(CN2CCN(C)CC2)c1C,7
pos,val,4391,POS-C029497,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2,[M+H]+,422840,422842,923.2948,6,30.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)N=C2c1ccc(Cl)cc1,3
pos,val,4392,POS-C029500,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,[M+H]+,354405,354407,457.14595,5,20.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)OC(C)(C)C)N=C2c1ccc(Cl)cc1,7
pos,val,4393,POS-C029504,Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N1CCC(N2CCNCC2)C1,[M+H]+,185941,185943,400.09147,10,20.0,Cc1c(S(=O)(=O)N2CCC(N3CCNCC3)C2)c2c(ccc(Cl)c2)s1,7
pos,val,4394,POS-C029509,Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1-c1ccccc1,[M+H]+,199326,199328,320.08521,11,20.0,Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1-c1ccccc1,5
pos,val,4395,POS-C029514,Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C,[M+H]+,87748,87750,304.09144,116,20.0,Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C,4
pos,val,4396,POS-C029517,Cc1sc2nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c(=O)c2c1C,[M+H]+,301145,301147,423.18829,8,20.0,Cc1c(C)c2c(nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c2=O)s1,7
pos,val,4397,POS-C029522,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,[M+H]+,90831,90833,350.06276,13,20.0,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,4
pos,val,4398,POS-C029523,Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C,[M+H]+,73800,73802,342.09406,23,60.0,Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C,4
pos,val,4399,POS-C029527,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1,[M+H]+,477729,477731,347.09611,13,20.0,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,7
pos,val,4400,POS-C029530,Cc1sc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1C,[M+H]+,103028,103030,306.12707,34,60.0,Cc1sc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1C,4
pos,val,4401,POS-C029531,Cc1sc2ncn(CC(=O)c3cccs3)c(=O)c2c1C,[M+H]+,58071,58073,305.0413,52,60.0,Cc1sc2ncn(CC(=O)c3cccs3)c(=O)c2c1C,4
pos,val,4402,POS-C029532,Cc1sc2ncnc(N3CC(Cn4cc(Cl)cn4)C3)c2c1C,[M+H]+,92352,92354,334.08877,5,20.0,Cc1sc2ncnc(N3CC(Cn4cc(Cl)cn4)C3)c2c1C,7
pos,val,4403,POS-C029535,Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1,[M+H]+,168430,168432,312.11651,9,20.0,Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1,5
pos,val,4404,POS-C029536,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,[M+H]+,14457,14459,252.08012,26,45.0,Cc1c(C)c2c(NC(C)C(=O)O)ncnc2s1,7
pos,val,4405,POS-C029543,Cc1scc2nc(C(=O)N3CCN(C4CCCCC4)CC3)nc(N(C)C)c12,[M+H]+,300564,300566,388.21656,33,60.0,Cc1scc2nc(C(=O)N3CCN(C4CCCCC4)CC3)nc(N(C)C)c12,7
pos,val,4406,POS-C029551,Clc1cc(CNCC2CCCO2)ccc1OCc1ccccc1,[M+H]+,258167,258169,332.14118,3,60.0,Clc1cc(CNCC2CCCO2)ccc1OCc1ccccc1,7
pos,val,4407,POS-C029555,Clc1cc(OCc2ccccc2)cnn1,[M+H]+,20501,20503,221.04762,8,60.0,Clc1nncc(OCc2ccccc2)c1,4
pos,val,4408,POS-C029561,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,[M+H]+,453843,453845,292.06697,43,60.0,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,4
pos,val,4409,POS-C029571,Clc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1,[M+H]+,60565,60567,316.1072,26,20.0,Clc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1,7
pos,val,4410,POS-C029584,Clc1ccc(CCCOCCCN2CCCCC2)cc1,[M+H]+,471398,471400,296.17757,15,45.0,Clc1ccc(CCCOCCCN2CCCCC2)cc1,23
pos,val,4411,POS-C029585,Clc1ccc(CCNC2CCN(Cc3ccccc3)CC2)c(Cl)c1,[M+H]+,291538,291540,363.13893,6,20.0,Clc1cc(Cl)c(CCNC2CCN(Cc3ccccc3)CC2)cc1,4
pos,val,4412,POS-C029586,Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1,[M+H]+,56079,56081,320.04643,65,20.0,Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1,12
pos,val,4413,POS-C029591,Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1,[M+H]+,87103,87105,316.09596,76,20.0,Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1,4
pos,val,4414,POS-C029595,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,[M+H]+,201259,201261,397.00943,17,60.0,Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1,9
pos,val,4415,POS-C029598,Clc1ccc(Cc2nc3nc4c(c(N5CCN(c6ccccn6)CC5)n3n2)CCCC4)cc1,[M+H]+,376978,376980,460.2011,7,20.0,Clc1ccc(Cc2nn3c(N4CCN(c5ccccn5)CC4)c4CCCCc4nc3n2)cc1,7
pos,val,4416,POS-C029599,Clc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1,[M+H]+,80635,80637,317.02584,28,20.0,Clc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1,7
pos,val,4417,POS-C029602,Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1,[M+H]+,34941,34943,310.02569,20,20.0,Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1,4
pos,val,4418,POS-C029604,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,[M+H]+,251312,251314,326.14185,24,20.0,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,15
pos,val,4419,POS-C029607,Clc1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1,[M+H]+,157490,157492,309.09015,62,20.0,Clc1cnc(N/N=C(\c2ccccc2)c2ccccn2)cc1,7
pos,val,4420,POS-C029614,Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1,[M+H]+,83189,83191,270.07925,61,20.0,Clc1ccc(Nc2cccc(-c3c[nH]nc3)c2)cc1,4
pos,val,4421,POS-C029615,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl,[M+H]+,489285,489287,411.11378,50,20.0,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,4
pos,val,4422,POS-C029629,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,[M+H]+,505274,505276,307.05272,15,20.0,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,7
pos,val,4423,POS-C029630,Clc1ccc([C@H](OC2CCNCC2)c2ccccn2)cc1,[M+H]+,173951,173953,303.12587,27,60.0,Clc1ccc([C@H](OC2CCNCC2)c2ccccn2)cc1,7
pos,val,4424,POS-C029638,Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,[M+H]+,166339,166341,313.12145,42,60.0,Clc1cc2c(cc1)Nc1ccccc1C(N1CCNCC1)=N2,7
pos,val,4425,POS-C029640,Clc1ccc2c(n1)c(I)nn2C1CCCCO1,[M+H]+,11214,11216,363.97081,16,20.0,Clc1ccc2c(n1)c(I)nn2C1CCCCO1,4
pos,val,4426,POS-C029644,Clc1ccc2nc(N3CCN(C4CCC4)CC3)cnc2c1,[M+H]+,136865,136867,303.1371,31,30.0,Clc1ccc2nc(N3CCN(C4CCC4)CC3)cnc2c1,4
pos,val,4427,POS-C029654,Clc1ccc2oc(N3CC(Cn4cc(Cl)cn4)C3)nc2c1,[M+H]+,57165,57167,323.04609,10,20.0,Clc1ccc2oc(N3CC(Cn4cc(Cl)cn4)C3)nc2c1,7
pos,val,4428,POS-C029655,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,[M+H]+,468994,468996,318.13677,23,30.0,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,7
pos,val,4429,POS-C029659,Clc1cccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)c1,[M+H]+,241096,241098,342.08915,108,20.0,Clc1cccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)c1,4
pos,val,4430,POS-C029663,Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl,[M+H]+,54595,54597,306.03078,25,20.0,Clc1cccc(-c2nnnn2Cc2cnccc2)c1Cl,4
pos,val,4431,POS-C029664,Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,[M+H]+,239135,239137,413.06789,53,15.0,Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,4
pos,val,4432,POS-C029666,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,[M+H]+,248337,248339,339.1371,50,20.0,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,7
pos,val,4433,POS-C029669,Clc1cccc(CNCCCOc2ccccn2)c1Cl,[M+H]+,513263,513265,311.07124,16,60.0,Clc1cccc(CNCCCOc2ccccn2)c1Cl,12
pos,val,4434,POS-C029677,Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1,[M+H]+,122395,122397,348.07773,16,15.0,Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1,4
pos,val,4435,POS-C029680,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1,[M+H]+,508618,508620,354.96402,15,60.0,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,7
pos,val,4436,POS-C029685,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,[M+H]+,523860,523862,315.1371,19,20.0,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,5
pos,val,4437,POS-C029688,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,[M+H]+,511945,511947,317.03553,33,60.0,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,9
pos,val,4438,POS-C029689,Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1,[M+H]+,120117,120119,316.06697,24,20.0,Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1,4
pos,val,4439,POS-C029701,Clc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,[M+H]+,80627,80629,317.02584,47,20.0,Clc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,7
pos,val,4440,POS-C029714,Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,[M+H]+,182321,182323,377.14873,150,20.0,Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,5
pos,val,4441,POS-C029723,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,[M+H]+,454472,454474,325.08844,6,45.0,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,12
pos,val,4442,POS-C029741,Clc1cnn(C2CC3CCC(C2)N3CCn2cccn2)c1,[M+H]+,105295,105297,306.148,57,60.0,Clc1cnn(C2CC3CCC(C2)N3CCn2cccn2)c1,7
pos,val,4443,POS-C029760,Cn1c(-c2nc(-c3ccsc3)no2)cccc1=O,[M+H]+,35338,35340,260.04882,31,30.0,Cn1c(-c2nc(-c3cscc3)no2)cccc1=O,7
pos,val,4444,POS-C029761,Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,[M+H]+,5015,5017,258.10845,18,20.0,Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,4
pos,val,4445,POS-C029769,Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1,[M+H]+,353939,353941,453.1591,25,30.0,Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1,7
pos,val,4446,POS-C029773,Cn1c(=O)[nH]c2cc(C(=O)O)ccc21,[M+H]+,445750,445752,193.06077,8,60.0,Cn1c(=O)[nH]c2c1ccc(C(=O)O)c2,4
pos,val,4447,POS-C029775,Cn1c(=O)[nH]c2ccc(C(=O)NC3CCN(C(=O)C4CCCCC4)C3)cc21,[M+H]+,296935,296937,371.20777,15,20.0,Cn1c(=O)[nH]c2c1cc(C(=O)NC1CCN(C(=O)C3CCCCC3)C1)cc2,7
pos,val,4448,POS-C029782,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,[M+H]+,504469,504471,268.0928,29,60.0,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,4
pos,val,4449,POS-C029785,Cn1c(=O)c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(Cl)c2cc(Cl)ccc21,[M+H]+,304741,304743,429.08796,87,20.0,Cn1c(=O)c(-c2nc3c(cc(N4CCOCC4)cc3)[nH]2)c(Cl)c2c1ccc(Cl)c2,5
pos,val,4450,POS-C029807,Cn1c(=O)c2c(O)c(-c3ccccc3)c(=O)oc2c2ccccc21,[M+H]+,239042,239044,320.09173,9,30.0,Cn1c(=O)c2c(O)c(-c3ccccc3)c(=O)oc2c2ccccc21,4
pos,val,4451,POS-C029816,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O,[M+H]+,279062,279064,455.08256,66,60.0,Cn1c(=O)c2c(nc(NCc3cnccc3)n2Cc2cc(Br)ccc2)n(C)c1=O,4
pos,val,4452,POS-C029821,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,[M+H]+,244171,244173,392.14656,104,20.0,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O,4
pos,val,4453,POS-C029834,Cn1c(=O)c2c(ncn2CCn2cccn2)n(C)c1=O,[M+H]+,27149,27151,275.1251,97,20.0,Cn1c(=O)c2c(ncn2CCn2cccn2)n(C)c1=O,7
pos,val,4454,POS-C029835,Cn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(C)c1=O,[M+H]+,59033,59035,305.07998,15,20.0,Cn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(C)c1=O,4
pos,val,4455,POS-C029837,Cn1c(=O)c2cc(C(=O)N3CCOC(c4ccccc4F)C3)cnc2n(C)c1=O,[M+H]+,279846,279848,399.14631,33,20.0,Cn1c(=O)c2c(ncc(C(=O)N3CCOC(c4ccccc4F)C3)c2)n(C)c1=O,4
pos,val,4456,POS-C029838,Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O,[M+H]+,145911,145913,336.13764,16,30.0,Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O,4
pos,val,4457,POS-C029852,Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O,[M+H]+,88581,88583,347.08085,105,20.0,Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O,12
pos,val,4458,POS-C029860,Cn1c(=O)cc(N2CCCCC2)n(Cc2ccccc2)c1=O,[M+H]+,182978,182980,300.17065,52,20.0,Cn1c(=O)cc(N2CCCCC2)n(Cc2ccccc2)c1=O,7
pos,val,4459,POS-C029878,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21,[M+H]+,468369,468371,396.09886,4,20.0,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,4
pos,val,4460,POS-C029884,Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21,[M+H]+,347639,347641,488.1064,5,15.0,Cn1c(=O)oc2c1ccc(-n1cc(C(=O)O)c(=O)n([C@@H]3CCc4c3cccc4C(F)(F)F)c1=O)c2,4
pos,val,4461,POS-C029889,Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2cc(C(F)(F)F)ccc21,[M+H]+,123143,123145,341.11075,15,30.0,Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2c1ccc(C(F)(F)F)c2,4
pos,val,4462,POS-C029906,Cn1c(C(=O)O)c2n(c1=O)CCCC2,[M+H]+,441292,441294,197.09207,102,45.0,Cn1c(C(=O)O)c2CCCCn2c1=O,4
pos,val,4463,POS-C029908,Cn1c(C(=O)O)cc(=O)c2ccccc21,[M+H]+,21217,21219,204.06552,11,20.0,Cn1c(C(=O)O)cc(=O)c2ccccc21,7
pos,val,4464,POS-C029911,Cn1c(C(=O)O)cccc1=O,[M+H]+,433483,433485,154.04987,48,20.0,Cn1c(C(=O)O)cccc1=O,4
pos,val,4465,POS-C029912,Cn1c(C(=O)O)nc2ncccc21,[M+H]+,438048,438050,178.0611,104,60.0,Cn1c(C(=O)O)nc2c1cccn2,4
pos,val,4466,POS-C029918,Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1=O,[M+H]+,281817,281819,420.16419,3,30.0,Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1=O,6
pos,val,4467,POS-C029922,Cn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc(F)cc2)c1=O,[M+H]+,61246,61248,347.11257,22,30.0,Cn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc(F)cc2)c1=O,7
pos,val,4468,POS-C029923,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,[M+H]+,507035,507037,349.06736,17,60.0,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,7
pos,val,4469,POS-C029927,Cn1c(C(O)C2(c3cccnc3)SCCCS2)cc2ccccc21,[M+H]+,253419,253421,357.10898,150,20.0,Cn1c(C(O)C2(c3cnccc3)SCCCS2)cc2ccccc21,4
pos,val,4470,POS-C029929,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,[M+H]+,460122,460124,320.17172,98,20.0,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,4
pos,val,4471,POS-C029938,Cn1c(C2CCCN2C(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,[M+H]+,225259,225261,327.18155,43,20.0,Cn1c(C2CCCN2C(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,7
pos,val,4472,POS-C029954,Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCCC1,[M+H]+,196457,196459,306.2176,95,20.0,Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCCC1,4
pos,val,4473,POS-C029960,Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2,[M+H]+,317101,317103,436.19549,18,60.0,Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2,7
pos,val,4474,POS-C029961,Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21,[M+H]+,356080,356082,423.18492,24,60.0,Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21,7
pos,val,4475,POS-C029974,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,[M+H]+,59857,59859,312.10259,7,15.0,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,4
pos,val,4476,POS-C029975,Cn1c(Cc2ccccc2)nc(=O)c2ccccc21,[M+H]+,120968,120970,251.11789,5,20.0,Cn1c(Cc2ccccc2)nc(=O)c2ccccc21,5
pos,val,4477,POS-C029977,Cn1c(Cc2ccccn2)nnc1N1CCC2(CCOCC2)C1,[M+H]+,190882,190884,314.19754,132,20.0,Cn1c(Cc2ccccn2)nnc1N1CCC2(CCOCC2)C1,4
pos,val,4478,POS-C029978,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,[M+H]+,155976,155978,426.05753,19,60.0,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,8
pos,val,4479,POS-C029981,Cn1c(N2CC(Cn3cc(Br)cn3)C2)nc2cccnc21,[M+H]+,62758,62760,347.06143,150,20.0,Cn1c(N2CC(Cn3cc(Br)cn3)C2)nc2cccnc21,7
pos,val,4480,POS-C029989,Cn1c(N2CCC(c3ccc4cccnc4n3)CC2)nc2cccnc21,[M+H]+,283569,283571,345.18222,26,60.0,Cn1c(N2CCC(c3ccc4cccnc4n3)CC2)nc2cccnc21,6
pos,val,4481,POS-C029996,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,[M+H]+,175086,175088,411.11329,12,30.0,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,4
pos,val,4482,POS-C030002,Cn1c(N2CCN(c3ncc(F)cn3)CC2)nc2ccccc2c1=O,[M+H]+,167059,167061,341.15206,63,60.0,Cn1c(N2CCN(c3ncc(F)cn3)CC2)nc2ccccc2c1=O,7
pos,val,4483,POS-C030013,Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O,[M+H]+,2480,2482,259.10011,22,20.0,Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O,7
pos,val,4484,POS-C030014,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,[M+H]+,536565,536567,406.20849,7,15.0,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,7
pos,val,4485,POS-C030025,Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1,[M+H]+,72186,72188,307.12232,24,30.0,Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1,7
pos,val,4486,POS-C030029,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,[M+H]+,60476,60478,340.05172,15,20.0,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,4
pos,val,4487,POS-C030033,Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc2c(c1)OCO2,[M+H]+,362044,362046,430.12199,32,60.0,Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc2c(c1)OCO2,4
pos,val,4488,POS-C030041,Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12,[M+H]+,201952,201954,339.10742,9,20.0,Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12,7
pos,val,4489,POS-C030042,Cn1c(SCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,[M+H]+,59237,59239,331.07226,112,20.0,Cn1c(SCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,7
pos,val,4490,POS-C030057,Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21,[M+H]+,165068,165070,373.07874,26,60.0,Cn1c2c(sc([S+](C)[O-])c2)c2c1c(=O)n(Cc1cccc(N)c1)nc2,4
pos,val,4491,POS-C030062,Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1C#N,[M+H]+,128885,128887,309.14583,4,20.0,Cn1cc(-c2c[nH]c3c2c(N2CCOCC2)ncn3)cc1C#N,4
pos,val,4492,POS-C030067,Cn1cc(-c2cc(CNC(=O)OCCN3CCOCC3)ccn2)cn1,[M+H]+,191483,191485,346.18737,136,20.0,Cn1cc(-c2cc(CNC(=O)OCCN3CCOCC3)ccn2)cn1,4
pos,val,4493,POS-C030079,Cn1cc(-c2ccc(CCNC(=O)CSC3CCCC3)cc2)cn1,[M+H]+,267443,267445,344.17911,13,20.0,Cn1cc(-c2ccc(CCNC(=O)CSC3CCCC3)cc2)cn1,7
pos,val,4494,POS-C030082,Cn1cc(-c2ccc(CCNC(=O)c3c(F)cccc3F)cc2)cn1,[M+H]+,243079,243081,342.14124,14,20.0,Cn1cc(-c2ccc(CCNC(=O)c3c(F)cccc3F)cc2)cn1,7
pos,val,4495,POS-C030083,Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)cc2)cn1,[M+H]+,253980,253982,337.1659,17,30.0,Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)cc2)cn1,7
pos,val,4496,POS-C030101,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,[M+H]+,532356,532358,378.12733,92,60.0,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,5
pos,val,4497,POS-C030103,Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1,[M+H]+,160446,160448,363.11349,150,20.0,Cn1cc(-c2nn3c(Sc4cc5cn(C)nc5cc4)nnc3cc2)cn1,7
pos,val,4498,POS-C030108,Cn1cc(-c2ccco2)nc1CCNC(=O)COc1ccc(F)cc1,[M+H]+,209617,209619,344.1405,91,60.0,Cn1cc(-c2ccco2)nc1CCNC(=O)COc1ccc(F)cc1,7
pos,val,4499,POS-C030114,Cn1cc(-c2ccn(CC(=O)O)n2)cn1,[M+H]+,439623,439625,207.08765,150,20.0,Cn1cc(-c2nn(CC(=O)O)cc2)cn1,7
pos,val,4500,POS-C030115,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,[M+H]+,373691,373693,393.17099,22,60.0,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1,9
pos,val,4501,POS-C030116,Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1,[M+H]+,313552,313554,347.18664,150,20.0,Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1,6
pos,val,4502,POS-C030121,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1,[M+H]+,537456,537458,384.16797,50,60.0,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,4
pos,val,4503,POS-C030126,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,[M+H]+,478697,478699,443.08256,38,60.0,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,4
pos,val,4504,POS-C030129,Cn1cc(-c2cnc(OC3CCN(C(=O)c4noc5c4CCCC5)CC3)nc2)cn1,[M+H]+,318926,318928,409.19826,15,30.0,Cn1cc(-c2cnc(OC3CCN(C(=O)c4noc5c4CCCC5)CC3)nc2)cn1,7
pos,val,4505,POS-C030132,Cn1cc(-c2cnc(OC3CCN(CCn4nccn4)CC3)nc2)cn1,[M+H]+,189237,189239,355.19893,41,60.0,Cn1cc(-c2cnc(OC3CCN(CCn4nccn4)CC3)nc2)cn1,7
pos,val,4506,POS-C030136,Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1,[M+H]+,304491,304493,460.12987,7,15.0,Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1,4
pos,val,4507,POS-C030137,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1,[M+H]+,519250,519252,301.1659,73,45.0,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,4
pos,val,4508,POS-C030139,Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1,[M+H]+,128817,128819,313.11176,93,20.0,Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1,7
pos,val,4509,POS-C030141,Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1,[M+H]+,98111,98113,376.08798,54,60.0,Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1,23
pos,val,4510,POS-C030161,Cn1cc(-c2nn(C)cc2C(=O)O)cn1,[M+H]+,439641,439643,207.08765,26,30.0,Cn1cc(-c2nn(C)cc2C(=O)O)cn1,7
pos,val,4511,POS-C030169,Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21,[M+H]+,157949,157951,276.11314,121,60.0,Cn1cc(/C=C2\C(=O)Nc3c2nccc3)c2ccccc21,7
pos,val,4512,POS-C030178,Cn1cc(Br)c(CNC(=O)N[C@H]2CCCOC2)n1,[M+H]+,17770,17772,317.06076,42,60.0,Cn1cc(Br)c(CNC(=O)N[C@H]2CCCOC2)n1,4
pos,val,4513,POS-C030185,Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O,[M+H]+,124751,124753,342.10192,141,20.0,Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O,9
pos,val,4514,POS-C030213,Cn1cc(C(=O)NCCc2ccn(-c3ccccc3)n2)c(C(F)(F)F)n1,[M+H]+,163977,163979,364.13797,3,20.0,Cn1cc(C(=O)NCCc2nn(-c3ccccc3)cc2)c(C(F)(F)F)n1,7
pos,val,4515,POS-C030221,Cn1cc(C(=O)Nc2ccc(N3CCOCC3)cn2)c(C2CCCCC2)n1,[M+H]+,298223,298225,370.22375,21,45.0,Cn1cc(C(=O)Nc2ncc(N3CCOCC3)cc2)c(C2CCCCC2)n1,7
pos,val,4516,POS-C030225,Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1,[M+H]+,118731,118733,313.08506,53,60.0,Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1,7
pos,val,4517,POS-C030241,Cn1cc(C(=O)O)c(C2CCC2)n1,[M+H]+,441007,441009,181.09715,53,60.0,Cn1cc(C(=O)O)c(C2CCC2)n1,7
pos,val,4518,POS-C030245,Cn1cc(C(=O)O)c(C2CCOCC2)n1,[M+H]+,4461,4463,211.10772,146,20.0,Cn1cc(C(=O)O)c(C2CCOCC2)n1,7
pos,val,4519,POS-C030255,Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1,[M+H]+,65787,65789,348.09881,80,20.0,Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1,4
pos,val,4520,POS-C030260,Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21,[M+H]+,240209,240211,318.1237,46,60.0,Cn1cc(C2=C(c3cc(N)ccc3)C(=O)NC2=O)c2ccccc21,4
pos,val,4521,POS-C030262,Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,[M+H]+,375178,375180,458.16452,32,20.0,Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,4
pos,val,4522,POS-C030267,Cn1cc(C2CCC(=O)N2Cc2ccccc2)c2ccccc21,[M+H]+,282153,282155,305.16484,36,20.0,Cn1cc(C2CCC(=O)N2Cc2ccccc2)c2ccccc21,4
pos,val,4523,POS-C030271,Cn1cc(C2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)cn1,[M+H]+,256201,256203,356.14272,44,45.0,Cn1cc(C2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)cn1,7
pos,val,4524,POS-C030276,Cn1cc(C2CN(C(=O)OCCN3CCOCC3)Cc3ccccc32)cn1,[M+H]+,296960,296962,371.20777,17,20.0,Cn1cc(C2CN(C(=O)OCCN3CCOCC3)Cc3ccccc32)cn1,7
pos,val,4525,POS-C030278,Cn1cc(C2CS(=O)(=O)CCCN2C(=O)CCc2ccccc2F)cn1,[M+H]+,224036,224038,380.14387,49,20.0,Cn1cc(C2CS(=O)(=O)CCCN2C(=O)CCc2ccccc2F)cn1,4
pos,val,4526,POS-C030290,Cn1cc(CC(=O)NCc2nccnc2-c2ccco2)c2ccccc21,[M+H]+,278236,278238,347.15025,98,20.0,Cn1cc(CC(=O)NCc2nccnc2-c2ccco2)c2ccccc21,7
pos,val,4527,POS-C030294,Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1,[M+H]+,184600,184602,328.1768,48,45.0,Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1,4
pos,val,4528,POS-C030299,Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1,[M+H]+,231900,231902,377.16419,67,45.0,Cn1cc(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)cn1,7
pos,val,4529,POS-C030300,Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)cn1,[M+H]+,352134,352136,391.19287,33,20.0,Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3c2cc(F)cc3)cn1,7
pos,val,4530,POS-C030331,Cn1cc(I)c(C(=O)N2CCCCCC2)n1,[M+H]+,17270,17272,334.04109,11,45.0,Cn1cc(I)c(C(=O)N2CCCCCC2)n1,7
pos,val,4531,POS-C030351,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,[M+H]+,487582,487584,394.18737,14,20.0,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,4
pos,val,4532,POS-C030354,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,[M+H]+,471029,471031,317.1972,12,20.0,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,4
pos,val,4533,POS-C030364,Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,[M+H]+,220324,220326,390.18484,9,20.0,Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,6
pos,val,4534,POS-C030367,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1,[M+H]+,303564,303566,410.09692,40,20.0,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1,4
pos,val,4535,POS-C030376,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1,[M+H]+,183845,183847,348.13764,44,20.0,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1,4
pos,val,4536,POS-C030379,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cn1,[M+H]+,299360,299362,405.19549,11,60.0,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cn1,4
pos,val,4537,POS-C030384,Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21,[M+H]+,230893,230895,349.15804,11,20.0,Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21,4
pos,val,4538,POS-C030388,Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1,[M+H]+,100971,100973,335.11724,11,20.0,Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1,7
pos,val,4539,POS-C030396,Cn1cc([C@@H]2CN(CCC(C)(C)C3CC3)C[C@H]2N)cn1,[M+H]+,154990,154992,277.23867,67,60.0,Cn1cc([C@@H]2CN(CCC(C)(C)C3CC3)C[C@H]2N)cn1,7
pos,val,4540,POS-C030400,Cn1cc([C@H]2CCO[C@H]2C(=O)NOCc2ccccc2)cn1,[M+H]+,138445,138447,302.14992,57,60.0,Cn1cc([C@H]2CCO[C@H]2C(=O)NOCc2ccccc2)cn1,7
pos,val,4541,POS-C030416,Cn1ccc(-c2noc(C(c3ccccc3)C3CC3)n2)cc1=O,[M+H]+,206812,206814,308.13935,15,45.0,Cn1ccc(-c2noc(C(c3ccccc3)C3CC3)n2)cc1=O,7
pos,val,4542,POS-C030431,Cn1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1,[M+H]+,84311,84313,313.07537,83,20.0,Cn1ccc(C(=O)Nc2nc3c(COc4ccccc4-3)s2)n1,4
pos,val,4543,POS-C030439,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,[M+H]+,539510,539512,335.18664,51,20.0,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,8
pos,val,4544,POS-C030464,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,[M+H]+,460087,460089,336.14887,54,20.0,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,7
pos,val,4545,POS-C030470,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21,[M+H]+,159249,159251,350.11109,16,20.0,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21,7
pos,val,4546,POS-C030494,Cn1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1=O,[M+H]+,121164,121166,315.07979,15,15.0,Cn1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1=O,4
pos,val,4547,POS-C030496,Cn1cccc1-c1cc(C(=O)O)[nH]n1,[M+H]+,446290,446292,192.07675,127,20.0,Cn1cccc1-c1n[nH]c(C(=O)O)c1,7
pos,val,4548,POS-C030503,Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1,[M+H]+,194203,194205,304.20195,37,30.0,Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1,7
pos,val,4549,POS-C030509,Cn1cccc1C(CNC(=O)c1ccc(F)cc1Cl)N1CCCC1,[M+H]+,220039,220041,350.14299,150,20.0,Cn1cccc1C(CNC(=O)c1ccc(F)cc1Cl)N1CCCC1,4
pos,val,4550,POS-C030543,Cn1ccnc1COCC(=O)NC12CCCC1NCC2,[M+H]+,78047,78049,279.18155,55,20.0,Cn1ccnc1COCC(=O)NC12CCCC1NCC2,4
pos,val,4551,POS-C030546,Cn1ccnc1N1CCN(C(=O)c2ccc3nsnc3c2)CC1,[M+H]+,94615,94617,329.11791,17,20.0,Cn1ccnc1N1CCN(C(=O)c2ccc3nsnc3c2)CC1,7
pos,val,4552,POS-C030550,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)NCc2cccs2)CC1,[M+H]+,106793,106795,369.10496,21,15.0,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)NCc2cccs2)CC1,4
pos,val,4553,POS-C030551,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,[M+H]+,510316,510318,340.07841,23,60.0,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,7
pos,val,4554,POS-C030552,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,[M+H]+,507563,507565,326.06276,44,20.0,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,4
pos,val,4555,POS-C030553,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,[M+H]+,508102,508104,340.08964,101,20.0,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,7
pos,val,4556,POS-C030559,Cn1ccnc1SCC(=O)Nc1cccc2nsnc12,[M+H]+,22890,22892,306.04778,29,60.0,Cn1ccnc1SCC(=O)Nc1cccc2nsnc12,7
pos,val,4557,POS-C030567,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,[M+H]+,550858,550860,518.11152,6,30.0,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,4
pos,val,4558,POS-C030569,Cn1cnc(-c2cccc(NC(=O)C3CCCN(CC(F)(F)F)C3)c2)n1,[M+H]+,179043,179045,368.16927,23,20.0,Cn1cnc(-c2cc(NC(=O)C3CCCN(CC(F)(F)F)C3)ccc2)n1,7
pos,val,4559,POS-C030572,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,[M+H]+,454627,454629,304.12266,23,45.0,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,7
pos,val,4560,POS-C030582,Cn1cnc(CNC(=O)CC(c2ccc(Cl)cc2)n2cccc2)n1,[M+H]+,170390,170392,344.12726,17,15.0,Cn1cnc(CNC(=O)CC(c2ccc(Cl)cc2)n2cccc2)n1,4
pos,val,4561,POS-C030588,Cn1cnc(N2CCC(COc3cnccn3)CC2)cc1=O,[M+H]+,103922,103924,302.16115,109,20.0,Cn1cnc(N2CCC(COc3cnccn3)CC2)cc1=O,4
pos,val,4562,POS-C030593,Cn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1,[M+H]+,296398,296400,436.18131,25,20.0,Cn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1,7
pos,val,4563,POS-C030596,Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1,[M+H]+,72413,72415,323.11724,27,15.0,Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1,4
pos,val,4564,POS-C030597,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)c1,[M+H]+,113943,113945,341.16419,35,60.0,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)c1,4
pos,val,4565,POS-C030606,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,[M+H]+,471250,471252,364.18017,6,30.0,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,7
pos,val,4566,POS-C030610,Cn1cnc2c(C(=O)N3CCOCC4(CCOCC4)C3)ccnc21,[M+H]+,188443,188445,331.17647,13,20.0,Cn1cnc2c(C(=O)N3CCOCC4(CCOCC4)C3)ccnc21,7
pos,val,4567,POS-C030624,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,[M+H]+,473556,473558,405.17575,150,20.0,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,4
pos,val,4568,POS-C030628,Cn1cnc2c(N3CCN(c4nc(C5CC5)ns4)CC3)ncnc21,[M+H]+,101607,101609,343.14479,150,20.0,Cn1cnc2c(N3CCN(c4nc(C5CC5)ns4)CC3)ncnc21,4
pos,val,4569,POS-C030629,Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21,[M+H]+,132438,132440,336.16797,16,20.0,Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21,7
pos,val,4570,POS-C030633,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,[M+H]+,462037,462039,326.10701,25,30.0,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,7
pos,val,4571,POS-C030634,Cn1cnc2c(NCC3(O)CCOc4ccccc43)ncnc21,[M+H]+,131854,131856,312.1455,53,60.0,Cn1cnc2c(NCC3(O)CCOc4ccccc43)ncnc21,4
pos,val,4572,POS-C030635,Cn1cnc2c(NCC3(c4ccsc4)CCCC3)ncnc21,[M+H]+,140520,140522,314.14339,68,20.0,Cn1cnc2c(NCC3(c4ccsc4)CCCC3)ncnc21,7
pos,val,4573,POS-C030638,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,[M+H]+,448128,448130,283.1037,9,20.0,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,4
pos,val,4574,POS-C030639,Cn1cnc2c1CCNC21CCOCC1,[M+H]+,17903,17905,208.14444,135,20.0,Cn1cnc2c1CCNC21CCOCC1,7
pos,val,4575,POS-C030641,Cn1cnc2c1c(=O)n(CC(=O)N1CCCCC1Cc1ccccc1)c(=O)n2C,[M+H]+,320616,320618,396.20302,16,20.0,Cn1cnc2c1c(=O)n(CC(=O)N1CCCCC1Cc1ccccc1)c(=O)n2C,4
pos,val,4576,POS-C030649,Cn1cnc2cc(C(=O)O)cnc21,[M+H]+,438044,438046,178.0611,22,20.0,Cn1cnc2c1ncc(C(=O)O)c2,7
pos,val,4577,POS-C030651,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,[M+H]+,528063,528065,305.13969,41,20.0,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,7
pos,val,4578,POS-C030654,Cn1cnc2cccc(C(=O)O)c21,[M+H]+,445490,445492,177.06585,31,60.0,Cn1cnc2cccc(C(=O)O)c21,6
pos,val,4579,POS-C030662,Cn1cncc1-c1cc(F)ccc1C(=O)O,[M+H]+,505080,505082,221.07208,34,20.0,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,6
pos,val,4580,POS-C030667,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,[M+H]+,539451,539453,335.18664,59,60.0,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,7
pos,val,4581,POS-C030672,Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F,[M+H]+,387849,387851,511.2286,23,30.0,Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1c(F)cc(C#N)cc1,15
pos,val,4582,POS-C030680,Cn1cncc1[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1N,[M+H]+,154635,154637,306.22884,24,30.0,Cn1cncc1[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1N,4
pos,val,4583,POS-C030690,Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,[M+H]+,250380,250382,398.12814,18,60.0,Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,7
pos,val,4584,POS-C030691,Cn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)c1,[M+H]+,378356,378358,430.22375,17,20.0,Cn1cnnc1-c1cc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)ccc1,7
pos,val,4585,POS-C030701,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,[M+H]+,509779,509781,339.09217,43,60.0,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,4
pos,val,4586,POS-C030703,Cn1cnnc1SCC(=O)n1c2c(c3ccccc31)CCCC2,[M+H]+,172878,172880,327.12741,14,15.0,Cn1cnnc1SCC(=O)n1c2c(c3ccccc31)CCCC2,12
pos,val,4587,POS-C030708,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1,[M+H]+,305235,305237,428.08972,57,60.0,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1,7
pos,val,4588,POS-C030710,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,[M+H]+,164162,164164,314.12993,12,15.0,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,7
pos,val,4589,POS-C030714,Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O,[M+H]+,240784,240786,398.04987,55,20.0,Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O,5
pos,val,4590,POS-C030719,Cn1nc(-c2ccccc2)c2c(NC(=O)c3cncc(O)c3)[nH]nc21,[M+H]+,160364,160366,335.1251,150,20.0,Cn1nc(-c2ccccc2)c2c(NC(=O)c3cc(O)cnc3)[nH]nc21,4
pos,val,4591,POS-C030723,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,[M+H]+,492146,492148,434.16452,7,20.0,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,7
pos,val,4592,POS-C030725,Cn1nc(-c2ccccc2)cc1C(=O)O,[M+H]+,503639,503641,203.0815,43,45.0,Cn1nc(-c2ccccc2)cc1C(=O)O,7
pos,val,4593,POS-C030735,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,[M+H]+,132045,132047,328.14042,144,20.0,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,7
pos,val,4594,POS-C030739,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,[M+H]+,525972,525974,347.17138,20,60.0,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,7
pos,val,4595,POS-C030754,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,[M+H]+,390817,390819,488.13716,8,15.0,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2,6
pos,val,4596,POS-C030759,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,[M+H]+,454186,454188,274.11862,32,60.0,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,4
pos,val,4597,POS-C030766,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,[M+H]+,457761,457763,317.12443,14,60.0,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,7
pos,val,4598,POS-C030774,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,[M+H]+,526667,526669,373.20457,8,30.0,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,7
pos,val,4599,POS-C030777,Cn1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1C1CC1,[M+H]+,288054,288056,363.19279,12,30.0,Cn1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1C1CC1,7
pos,val,4600,POS-C030784,Cn1nc(C(=O)O)cc1C1CCCO1,[M+H]+,441314,441316,197.09207,37,60.0,Cn1nc(C(=O)O)cc1C1CCCO1,7
pos,val,4601,POS-C030794,Cn1nc(C(F)(F)F)cc1CNC1CCNC12CCC2,[M+H]+,49936,49938,289.16346,56,20.0,Cn1nc(C(F)(F)F)cc1CNC1CCNC12CCC2,7
pos,val,4602,POS-C030808,Cn1nc(C2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)n(C2CC2)c1=O,[M+H]+,323445,323447,414.21358,4,60.0,Cn1nc(C2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)n(C2CC2)c1=O,7
pos,val,4603,POS-C030810,Cn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(-c2ccccc2)c1=O,[M+H]+,335623,335625,417.18967,13,60.0,Cn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(-c2ccccc2)c1=O,7
pos,val,4604,POS-C030817,Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)c2c1CCC2,[M+H]+,267426,267428,344.17911,11,30.0,Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)c2c1CCC2,7
pos,val,4605,POS-C030822,Cn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)c2c1CCC2,[M+H]+,312703,312705,400.14895,16,30.0,Cn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)c2c1CCC2,7
pos,val,4606,POS-C030824,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,[M+H]+,479367,479369,374.1266,124,20.0,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,7
pos,val,4607,POS-C030826,Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)cc1C1CC1,[M+H]+,228840,228842,330.16346,11,60.0,Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)cc1C1CC1,7
pos,val,4608,POS-C030849,Cn1nc([C@@H]2C[C@H]2C(=O)O)c2ccccc21,[M+H]+,24194,24196,217.09715,37,30.0,Cn1nc([C@@H]2C[C@H]2C(=O)O)c2ccccc21,8
pos,val,4609,POS-C030850,Cn1nc2c(c1-c1nnc3sc(-c4ccccc4F)nn13)CCCC2,[M+H]+,162094,162096,355.11357,150,20.0,Cn1nc2CCCCc2c1-c1nnc2sc(-c3ccccc3F)nn12,4
pos,val,4610,POS-C030863,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,[M+H]+,519622,519624,301.1659,91,20.0,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,7
pos,val,4611,POS-C030871,Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2,[M+H]+,216150,216152,346.13168,16,30.0,Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2,7
pos,val,4612,POS-C030883,Cn1ncc(C(=O)N2CCCC(c3ccnc(N)n3)C2)c1C1CC1,[M+H]+,188942,188944,327.19279,146,20.0,Cn1ncc(C(=O)N2CCCC(c3nc(N)ncc3)C2)c1C1CC1,7
pos,val,4613,POS-C030888,Cn1ncc(C(=O)O)c1-c1ccccc1,[M+H]+,503741,503743,203.0815,27,20.0,Cn1ncc(C(=O)O)c1-c1ccccc1,8
pos,val,4614,POS-C030909,Cn1ncc(I)c1C(=O)Nc1nccs1,[M+H]+,437947,437949,334.94581,79,20.0,Cn1ncc(I)c1C(=O)Nc1nccs1,7
pos,val,4615,POS-C030911,Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O,[M+H]+,175053,175055,363.14631,58,20.0,Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O,4
pos,val,4616,POS-C030916,Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1,[M+H]+,286435,286437,466.16314,15,20.0,Cn1ncc(NC(=O)c2c(N)sc(-c3c(F)cccc3F)n2)c1N1CC[C@@H](N)[C@H](F)CC1,7
pos,val,4617,POS-C030926,Cn1ncc2c(N3CC(C)(C)OC4(CCOC4)C3)ncnc21,[M+H]+,109081,109083,304.1768,150,60.0,Cn1ncc2c(N3CC(C)(C)OC4(CCOC4)C3)ncnc21,6
pos,val,4618,POS-C030931,Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21,[M+H]+,76206,76208,337.14412,16,45.0,Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21,7
pos,val,4619,POS-C030943,Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21,[M+H]+,86336,86338,312.09136,13,20.0,Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21,7
pos,val,4620,POS-C030945,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21,[M+H]+,267862,267864,368.21933,97,20.0,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21,7
pos,val,4621,POS-C030949,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,[M+H]+,475950,475952,354.20368,65,45.0,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,7
pos,val,4622,POS-C030953,Cn1ncc2c1-c1c(Oc3ccc(OCc4ccc5ccccc5n4)cc3)sc(C(N)=O)c1CC2,[M+H]+,390875,390877,483.14854,15,20.0,Cn1ncc2c1-c1c(Oc3ccc(OCc4nc5ccccc5cc4)cc3)sc(C(N)=O)c1CC2,7
pos,val,4623,POS-C030956,Cn1ncc2c1CCCN(C(=O)NCc1ccc(F)cc1)C2,[M+H]+,137450,137452,303.16156,150,20.0,Cn1ncc2c1CCCN(C(=O)NCc1ccc(F)cc1)C2,7
pos,val,4624,POS-C030957,Cn1ncc2c1CCCN(C(=O)c1ccc(Cl)cc1O)C2,[M+H]+,92049,92051,306.10038,13,20.0,Cn1ncc2c1CCCN(C(=O)c1c(O)cc(Cl)cc1)C2,4
pos,val,4625,POS-C030965,Cn1ncc2ccc(F)c(C(=O)O)c21,[M+H]+,502590,502592,195.05643,51,60.0,Cn1ncc2c1c(C(=O)O)c(F)cc2,7
pos,val,4626,POS-C030966,Cn1ncc2nc(C(F)F)c(C(=O)O)cc21,[M+H]+,444538,444540,228.05791,150,20.0,Cn1ncc2c1cc(C(=O)O)c(C(F)F)n2,7
pos,val,4627,POS-C030970,Cn1nccc1-c1ccc(CCNC(=O)N2CCNC2=O)cc1,[M+H]+,140097,140099,314.16115,5,20.0,Cn1nccc1-c1ccc(CCNC(=O)N2CCNC2=O)cc1,7
pos,val,4628,POS-C030978,Cn1nccc1-c1ccc(CNC(=O)COCc2ccccc2)o1,[M+H]+,213853,213855,326.14992,93,20.0,Cn1nccc1-c1ccc(CNC(=O)COCc2ccccc2)o1,4
pos,val,4629,POS-C030980,Cn1nccc1-c1ccc(CNC(=O)Cc2c(F)cccc2Cl)o1,[M+H]+,161059,161061,348.09096,9,20.0,Cn1nccc1-c1ccc(CNC(=O)Cc2c(F)cccc2Cl)o1,4
pos,val,4630,POS-C030981,Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1,[M+H]+,280603,280605,346.16624,23,45.0,Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1,7
pos,val,4631,POS-C030983,Cn1nccc1-c1ccc(CNC(=O)NCc2cccs2)o1,[M+H]+,94206,94208,317.10667,16,20.0,Cn1nccc1-c1ccc(CNC(=O)NCc2cccs2)o1,7
pos,val,4632,POS-C030984,Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1,[M+H]+,57340,57342,322.04115,64,20.0,Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1,12
pos,val,4633,POS-C030986,Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1,[M+H]+,159275,159277,350.11109,9,20.0,Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1,7
pos,val,4634,POS-C030987,Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1,[M+H]+,26434,26436,338.07807,9,20.0,Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1,7
pos,val,4635,POS-C031009,Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,[M+H]+,200899,200901,335.09611,22,20.0,Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,7
pos,val,4636,POS-C031029,Cn1nccc1CNC(=O)C1CCCCN1C(=O)c1ccco1,[M+H]+,143608,143610,317.16082,72,20.0,Cn1nccc1CNC(=O)C1CCCCN1C(=O)c1ccco1,4
pos,val,4637,POS-C031032,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,[M+H]+,79320,79322,281.1972,47,20.0,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,7
pos,val,4638,POS-C031034,Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,[M+H]+,304860,304862,441.12366,150,20.0,Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1,12
pos,val,4639,POS-C031053,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1,[M+H]+,162087,162089,371.12624,109,20.0,Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](CO)OC4=O)cc3)cc2)n1,12
pos,val,4640,POS-C031060,Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1,[M+H]+,58361,58363,313.08661,14,60.0,Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1,4
pos,val,4641,POS-C031061,Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21,[M+H]+,35925,35927,304.05958,82,20.0,Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21,4
pos,val,4642,POS-C031068,Cn1nnc2c(N3CCN(C(=O)c4cccs4)CC3)ncnc21,[M+H]+,64724,64726,330.11316,11,60.0,Cn1nnc2c(N3CCN(C(=O)c4cccs4)CC3)ncnc21,7
pos,val,4643,POS-C031074,Cn1nnc2c1CC(C(=O)O)CC2,[M+H]+,435347,435349,182.0924,30,20.0,Cn1nnc2c1CC(C(=O)O)CC2,6
pos,val,4644,POS-C031083,Cn1nnc2ccc(C(=O)O)cc21,[M+H]+,438117,438119,178.0611,66,45.0,Cn1nnc2c1cc(C(=O)O)cc2,4
pos,val,4645,POS-C031099,Cn1nnnc1-c1cccc(NC(=O)CNC(=O)CN)c1,[M+H]+,28076,28078,290.136,150,20.0,Cn1nnnc1-c1cc(NC(=O)CNC(=O)CN)ccc1,4
pos,val,4646,POS-C031106,Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1,[M+H]+,10929,10931,339.0151,28,20.0,Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1,7
pos,val,4647,POS-C031115,Cn1nnnc1SCCNCc1ccc(-c2ccccc2F)o1,[M+H]+,93128,93130,334.11323,20,20.0,Cn1nnnc1SCCNCc1ccc(-c2ccccc2F)o1,4
pos,val,4648,POS-C031127,FC(F)(F)C1CCN(c2nc3ccc(Cl)cc3o2)CC1,[M+H]+,37821,37823,305.0663,66,60.0,FC(F)(F)C1CCN(c2nc3ccc(Cl)cc3o2)CC1,6
pos,val,4649,POS-C031128,FC(F)(F)C1CCN(c2ncc(Br)cn2)CC1,[M+H]+,1065,1067,310.01612,30,60.0,FC(F)(F)C1CCN(c2ncc(Br)cn2)CC1,4
pos,val,4650,POS-C031132,FC(F)(F)COc1cnnc(Cl)c1,[M+H]+,429417,429419,213.0037,12,45.0,FC(F)(F)COc1cc(Cl)nnc1,6
pos,val,4651,POS-C031136,FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1,[M+H]+,7853,7855,300.08152,18,20.0,FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1,12
pos,val,4652,POS-C031137,FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1,[M+H]+,80135,80137,348.05661,150,20.0,FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1,6
pos,val,4653,POS-C031142,FC(F)(F)Oc1ccc(OC2CCNCC2)cc1,[M+H]+,26512,26514,262.10494,13,30.0,FC(F)(F)Oc1ccc(OC2CCNCC2)cc1,7
pos,val,4654,POS-C031155,FC(F)(F)c1cc(N2CCN(Cc3cn4ccccc4n3)CC2)ncn1,[M+H]+,166675,166677,363.15395,12,20.0,FC(F)(F)c1cc(N2CCN(Cc3cn4ccccc4n3)CC2)ncn1,7
pos,val,4655,POS-C031167,FC(F)(F)c1ccc(C2=N[C@@H](Cc3ccccc3)CO2)nc1,[M+H]+,118985,118987,307.10527,19,60.0,FC(F)(F)c1ccc(C2=N[C@@H](Cc3ccccc3)CO2)nc1,7
pos,val,4656,POS-C031175,FC(F)(F)c1ccc(N2CCN(Cc3nnco3)CC2)nc1,[M+H]+,41575,41577,314.12232,150,20.0,FC(F)(F)c1ccc(N2CCN(Cc3nnco3)CC2)nc1,7
pos,val,4657,POS-C031194,FC(F)(F)c1cccc(OC2CN(CCn3ccnn3)C2)n1,[M+H]+,41606,41608,314.12232,38,30.0,FC(F)(F)c1cccc(OC2CN(CCn3ccnn3)C2)n1,8
pos,val,4658,POS-C031205,FC(F)(F)c1cccnc1NC1CCN(C2CCOCC2)C1,[M+H]+,105495,105497,316.16312,8,20.0,FC(F)(F)c1cccnc1NC1CCN(C2CCOCC2)C1,7
pos,val,4659,POS-C031214,FC(F)(F)c1ccnc(NCc2cccnc2)c1,[M+H]+,21752,21754,254.08996,11,15.0,FC(F)(F)c1ccnc(NCc2cccnc2)c1,15
pos,val,4660,POS-C031217,FC(F)(F)c1ccnc(OC2CCN(Cc3ccccn3)CC2)n1,[M+H]+,130407,130409,339.14272,46,60.0,FC(F)(F)c1ccnc(OC2CCN(Cc3ccccn3)CC2)n1,7
pos,val,4661,POS-C031219,FC(F)(F)c1nc(CNc2ncnc3nc[nH]c23)c2n1CCCC2,[M+H]+,61154,61156,338.13355,42,60.0,FC(F)(F)c1nc(CNc2c3[nH]cnc3ncn2)c2CCCCn12,7
pos,val,4662,POS-C031221,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,[M+H]+,487919,487921,391.21041,28,20.0,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,4
pos,val,4663,POS-C031233,FC(F)(F)c1nnc2ccc(N3CC(Cn4ccnc4)C3)nn12,[M+H]+,38195,38197,324.1179,12,30.0,FC(F)(F)c1nnc2ccc(N3CC(Cn4ccnc4)C3)nn12,7
pos,val,4664,POS-C031239,FC(F)(F)c1nnc2sc(Cc3ccccc3Cl)nn12,[M+H]+,19434,19436,319.00266,21,20.0,FC(F)(F)c1nnc2sc(Cc3ccccc3Cl)nn12,4
pos,val,4665,POS-C031244,FC(F)Oc1ccc(CN2CC(Oc3ccncc3)C2)cc1,[M+H]+,126046,126048,307.12526,10,15.0,FC(F)Oc1ccc(CN2CC(Oc3ccncc3)C2)cc1,7
pos,val,4666,POS-C031255,FC1(F)CN(Cc2ccccc2)Cc2c(Cl)nc(Cl)nc21,[M+H]+,56005,56007,330.03708,7,20.0,FC1(F)CN(Cc2ccccc2)Cc2c1nc(Cl)nc2Cl,4
pos,val,4667,POS-C031258,FCCCNCc1cn(-c2ccccc2Br)nn1,[M+H]+,26093,26095,313.04586,50,20.0,FCCCNCc1cn(-c2ccccc2Br)nn1,4
pos,val,4668,POS-C031265,Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1,[M+H]+,392191,392193,491.23654,6,60.0,Fc1cc(-c2c3nc(-c4cn(C5CCNCC5)nc4)cnc3ccc2)cc(F)c1CN1CCOCC1,4
pos,val,4669,POS-C031276,Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1,[M+H]+,302460,302462,423.06819,8,15.0,Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1,6
pos,val,4670,POS-C031278,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,[M+H]+,115984,115986,264.09315,106,20.0,Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1,12
pos,val,4671,POS-C031311,Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1,[M+H]+,82492,82494,272.09938,23,45.0,Fc1ccc(CNc2c3cc(F)ccc3ncn2)cc1,7
pos,val,4672,POS-C031317,Fc1ccc(COc2ccccc2CNCc2ccco2)cc1,[M+H]+,245865,245867,312.13943,21,15.0,Fc1ccc(COc2ccccc2CNCc2ccco2)cc1,7
pos,val,4673,POS-C031319,Fc1ccc(Cc2nc3n(n2)N=C(c2ccccc2)CS3)cc1,[M+H]+,157933,157935,325.09177,18,20.0,Fc1ccc(Cc2nc3n(n2)N=C(c2ccccc2)CS3)cc1,7
pos,val,4674,POS-C031324,Fc1ccc(Cn2nnc3c(N4CCOCC4)ncnc32)cc1,[M+H]+,90265,90267,315.13641,13,20.0,Fc1ccc(Cn2nnc3c(N4CCOCC4)ncnc32)cc1,7
pos,val,4675,POS-C031334,Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1,[M+H]+,41496,41498,297.098,16,20.0,Fc1cc(F)c(NC(=S)NCCCn2ccnc2)cc1,7
pos,val,4676,POS-C031345,Fc1ccc(OCC2CCN(Cc3ccnc4ccccc34)C2)nc1,[M+H]+,281866,281868,338.16632,58,30.0,Fc1ccc(OCC2CCN(Cc3ccnc4ccccc34)C2)nc1,7
pos,val,4677,POS-C031349,Fc1ccc(OCC2CCN(c3ncnc4nc[nH]c34)C2)nc1,[M+H]+,90251,90253,315.13641,23,20.0,Fc1ccc(OCC2CCN(c3ncnc4nc[nH]c34)C2)nc1,7
pos,val,4678,POS-C031354,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,[M+H]+,485650,485652,333.13977,14,20.0,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,7
pos,val,4679,POS-C031355,Fc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1,[M+H]+,81186,81188,328.06628,15,60.0,Fc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1,4
pos,val,4680,POS-C031356,Fc1ccc(OCc2nnc3sc(Cc4ccc5c(c4)OCCO5)nn23)cc1,[M+H]+,240126,240128,399.09217,27,30.0,Fc1ccc(OCc2nnc3sc(Cc4cc5c(cc4)OCCO5)nn23)cc1,4
pos,val,4681,POS-C031361,Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,[M+H]+,115567,115569,314.06033,21,30.0,Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,4
pos,val,4682,POS-C031364,Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1,[M+H]+,368486,368488,463.16168,23,30.0,Fc1cc2c(cc1)C(N1CCN(CCC3OCCCO3)CC1)Cc1c(ccc(Cl)c1)S2,7
pos,val,4683,POS-C031365,Fc1ccc2nc(N3CCN(c4cnsn4)CC3)sc2c1,[M+H]+,38351,38353,322.05909,33,60.0,Fc1ccc2nc(N3CCN(c4cnsn4)CC3)sc2c1,4
pos,val,4684,POS-C031366,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,[M+H]+,530281,530283,313.1823,19,20.0,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,4
pos,val,4685,POS-C031372,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,[M+H]+,348479,348481,481.17067,29,60.0,Fc1cccc(-n2cnc3c(NCc4nc5c(ccc(F)c5F)[nH]4)nc(N4CCOCC4)nc32)c1,7
pos,val,4686,POS-C031376,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,[M+H]+,455798,455800,321.02592,23,20.0,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,7
pos,val,4687,POS-C031390,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,[M+H]+,515453,515455,374.97098,35,45.0,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,4
pos,val,4688,POS-C031398,Fc1ccccc1COc1ccc(Br)cc1CNCCCN1CCOCC1,[M+H]+,321217,321219,437.12344,27,60.0,Fc1ccccc1COc1ccc(Br)cc1CNCCCN1CCOCC1,7
pos,val,4689,POS-C031401,Fc1ccccc1COc1cccc(CNCc2ccco2)c1,[M+H]+,245854,245856,312.13943,17,20.0,Fc1ccccc1COc1cccc(CNCc2ccco2)c1,7
pos,val,4690,POS-C031403,Fc1ccccc1COc1ccccc1CNCc1cccnc1,[M+H]+,279758,279760,323.15542,10,20.0,Fc1ccccc1COc1ccccc1CNCc1cccnc1,7
pos,val,4691,POS-C031413,Fc1cccnc1OC1CCN(Cc2cnn(CC(F)F)c2)CC1,[M+H]+,137359,137361,341.15837,28,20.0,Fc1c(OC2CCN(Cc3cn(CC(F)F)nc3)CC2)nccc1,7
pos,val,4692,POS-C031422,Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1,[M+H]+,68597,68599,305.15206,89,60.0,Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1,7
pos,val,4693,POS-C031427,Fc1cnc(OCC23CCCC2CN(c2ccc(C(F)(F)F)nn2)C3)nc1,[M+H]+,166690,166692,384.1442,17,20.0,Fc1cnc(OCC23CCCC2CN(c2nnc(C(F)(F)F)cc2)C3)nc1,4
pos,val,4694,POS-C031435,Ic1ccc(CN2CCOCC2)cc1,[M+H]+,15646,15648,304.01929,19,20.0,Ic1ccc(CN2CCOCC2)cc1,7
pos,val,4695,POS-C031439,Ic1cccc2c1CCN(C1CCCNC1)C2,[M+H]+,73339,73341,343.06657,18,60.0,Ic1cccc2c1CCN(C1CCCNC1)C2,15
pos,val,4696,POS-C031442,N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,[M+H]+,117331,117333,336.07768,22,20.0,N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,7
pos,val,4697,POS-C031465,N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2,[M+H]+,274729,274731,314.12879,25,60.0,N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2,4
pos,val,4698,POS-C031472,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,[M+H]+,163352,163354,314.10547,19,30.0,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,4
pos,val,4699,POS-C031478,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,[M+H]+,457910,457912,301.11176,6,60.0,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,7
pos,val,4700,POS-C031486,N#CC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,[M+H]+,289213,289215,306.19647,13,20.0,N#CC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,7
pos,val,4701,POS-C031494,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,[M+H]+,194287,194289,304.20195,20,30.0,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,7
pos,val,4702,POS-C031495,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,[M+H]+,232965,232967,316.20195,29,20.0,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,12
pos,val,4703,POS-C031504,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,[M+H]+,199269,199271,384.04711,15,15.0,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,4
pos,val,4704,POS-C031510,N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N,[M+H]+,318255,318257,365.1972,11,20.0,N#Cc1c(N)nc(-c2c(O)cccc2OCC2CC2)cc1C1CCNCC1,7
pos,val,4705,POS-C031515,N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1,[M+H]+,238676,238678,426.02446,16,20.0,N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1,4
pos,val,4706,POS-C031516,N#Cc1c(N2CCCC2)cc(-c2ccc(Cl)cc2)oc1=O,[M+H]+,118499,118501,301.07383,7,20.0,N#Cc1c(N2CCCC2)cc(-c2ccc(Cl)cc2)oc1=O,4
pos,val,4707,POS-C031529,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,[M+H]+,521538,521540,374.01831,5,20.0,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,4
pos,val,4708,POS-C031550,N#Cc1cc(N2CC(Oc3ccncc3)C2)nc2ccccc12,[M+H]+,200539,200541,303.12404,54,60.0,N#Cc1cc(N2CC(Oc3ccncc3)C2)nc2ccccc12,7
pos,val,4709,POS-C031551,N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1,[M+H]+,277367,277369,397.15829,48,20.0,N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1,7
pos,val,4710,POS-C031553,N#Cc1cc(NC(=O)N2CCC(CN3CCCC3)C2)ccc1F,[M+H]+,182698,182700,317.17722,16,20.0,N#Cc1c(F)ccc(NC(=O)N2CCC(CN3CCCC3)C2)c1,4
pos,val,4711,POS-C031559,N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2=O,[M+H]+,303785,303787,421.07874,17,15.0,N#Cc1cc2c(CCCC2=O)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1,4
pos,val,4712,POS-C031564,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,[M+H]+,528154,528156,317.15092,27,45.0,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,7
pos,val,4713,POS-C031565,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,[M+H]+,473279,473281,323.15025,18,20.0,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,7
pos,val,4714,POS-C031574,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,[M+H]+,214814,214816,322.16624,11,20.0,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,7
pos,val,4715,POS-C031575,N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1,[M+H]+,308358,308360,410.14453,39,30.0,N#Cc1ccc(C(=O)NCCN2CCN(c3nc4c(cc(F)cc4)s3)CC2)cc1,4
pos,val,4716,POS-C031578,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,[M+H]+,156229,156231,286.10872,22,15.0,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,2
pos,val,4717,POS-C031588,N#Cc1ccc(CN2CCN(Cc3ccccc3)C(=O)C2)c(F)c1,[M+H]+,245586,245588,324.15067,21,60.0,N#Cc1ccc(CN2CCN(Cc3ccccc3)C(=O)C2)c(F)c1,7
pos,val,4718,POS-C031607,N#Cc1ccc(N2CCC(CCN)CC2)cn1,[M+H]+,508281,508283,231.16042,15,20.0,N#Cc1ncc(N2CCC(CCN)CC2)cc1,7
pos,val,4719,POS-C031609,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,[M+H]+,528111,528113,305.13969,9,20.0,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,7
pos,val,4720,POS-C031616,N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1,[M+H]+,187431,187433,299.18664,13,20.0,N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1,4
pos,val,4721,POS-C031618,N#Cc1ccc(NCc2cc(F)cc(C(F)(F)F)c2)cn1,[M+H]+,80713,80715,296.08054,10,20.0,N#Cc1ncc(NCc2cc(C(F)(F)F)cc(F)c2)cc1,7
pos,val,4722,POS-C031628,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,[M+H]+,385950,385952,442.22375,103,20.0,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cc5c(cc4)oc(C(N)=O)c5)CC3)c2c1,28
pos,val,4723,POS-C031643,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,[M+H]+,522290,522292,327.12518,15,15.0,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,4
pos,val,4724,POS-C031645,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,[M+H]+,199213,199215,304.10805,45,60.0,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,7
pos,val,4725,POS-C031648,N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1,[M+H]+,204192,204194,309.12337,10,30.0,N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1,4
pos,val,4726,POS-C031649,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,[M+H]+,507132,507134,245.09207,11,20.0,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,4
pos,val,4727,POS-C031661,N#Cc1cccc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n1,[M+H]+,167020,167022,325.15715,75,20.0,N#Cc1cccc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n1,7
pos,val,4728,POS-C031664,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,[M+H]+,509169,509171,301.07537,42,60.0,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,4
pos,val,4729,POS-C031666,N#Cc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCc2ccccc21,[M+H]+,361993,361995,382.155,32,60.0,N#Cc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCc2ccccc21,4
pos,val,4730,POS-C031669,N#Cc1ccccc1CSc1nnc2ccc3ccccc3n12,[M+H]+,198528,198530,317.08554,26,45.0,N#Cc1ccccc1CSc1nnc2ccc3ccccc3n12,4
pos,val,4731,POS-C031692,N#Cc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)c1,[M+H]+,173105,173107,307.16657,6,20.0,N#Cc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)c1,7
pos,val,4732,POS-C031697,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,[M+H]+,470467,470469,302.1863,63,20.0,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,7
pos,val,4733,POS-C031700,N#Cc1ccnc(OCC2CCN(CC3COCCO3)CC2)c1,[M+H]+,190263,190265,318.18122,13,30.0,N#Cc1ccnc(OCC2CCN(CC3COCCO3)CC2)c1,7
pos,val,4734,POS-C031709,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,[M+H]+,478285,478287,316.15567,14,60.0,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,7
pos,val,4735,POS-C031714,N#Cc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c(Cl)c1,[M+H]+,68081,68083,341.08335,44,20.0,N#Cc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c(Cl)c1,4
pos,val,4736,POS-C031718,N#Cc1cnc(N2CCN(c3ncc(F)cn3)CC2)c(Cl)c1,[M+H]+,57202,57204,319.08688,13,30.0,N#Cc1cnc(N2CCN(c3ncc(F)cn3)CC2)c(Cl)c1,4
pos,val,4737,POS-C031719,N#Cc1cnc(N2CCOC(C(=O)NC3CC3)C2)c(Cl)c1,[M+H]+,63167,63169,307.09563,41,20.0,N#Cc1cnc(N2CCOC(C(=O)NC3CC3)C2)c(Cl)c1,4
pos,val,4738,POS-C031725,N#Cc1cnc2ccccc2c1N1CCN(C(=O)C2CC2)CC1,[M+H]+,211348,211350,307.15534,45,30.0,N#Cc1c(N2CCN(C(=O)C3CC3)CC2)c2ccccc2nc1,7
pos,val,4739,POS-C031726,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,[M+H]+,485300,485302,405.10253,57,20.0,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,4
pos,val,4740,POS-C031729,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,[M+H]+,131910,131912,312.1455,24,20.0,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,7
pos,val,4741,POS-C031738,N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1,[M+H]+,391024,391026,466.18737,36,20.0,N#Cc1c(NCc2ccccc2)oc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)n1,4
pos,val,4742,POS-C031743,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,[M+H]+,199825,199827,324.08982,9,20.0,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,4
pos,val,4743,POS-C031745,N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1,[M+H]+,200490,200492,303.12404,59,60.0,N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1,9
pos,val,4744,POS-C031775,N=C(N=C(N)N)N1CCOCC1,[M+H]+,429020,429022,172.11929,33,30.0,N=C(N=C(N)N)N1CCOCC1,12
pos,val,4745,POS-C031785,N=c1nc(N2CCCCC2)cc(N)n1O,[M+H]+,442785,442787,210.13494,21,30.0,N=c1nc(N2CCCCC2)cc(N)n1O,15
pos,val,4746,POS-C031791,NC(=O)/C=C/c1ccccc1,[M+H]+,446456,446458,148.07569,130,20.0,NC(=O)/C=C/c1ccccc1,4
pos,val,4747,POS-C031803,NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCCCC2)CC1,[M+H]+,237971,237973,322.2489,41,20.0,NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCCCC2)CC1,7
pos,val,4748,POS-C031809,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,[M+H]+,469283,469285,329.16082,101,20.0,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,4
pos,val,4749,POS-C031844,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Cl)cccc3s2)CC1,[M+H]+,258061,258063,392.1194,21,20.0,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(cccc3Cl)s2)CC1,7
pos,val,4750,POS-C031855,NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1,[M+H]+,216288,216290,422.10481,7,60.0,NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1,7
pos,val,4751,POS-C031856,NC(=O)C1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1,[M+H]+,42371,42373,291.09102,101,20.0,NC(=O)C1CCN(C(=O)c2n[nH]c(-c3cccs3)c2)C1,4
pos,val,4752,POS-C031874,NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1,[M+H]+,347160,347162,417.29725,74,20.0,NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1,7
pos,val,4753,POS-C031881,NC(=O)C1Cc2ccccc2N(C(=O)C2CCCC(F)(F)C2)C1,[M+H]+,178852,178854,323.15656,24,30.0,NC(=O)C1Cc2ccccc2N(C(=O)C2CCCC(F)(F)C2)C1,4
pos,val,4754,POS-C031893,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,[M+H]+,533865,533867,342.13677,36,60.0,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,7
pos,val,4755,POS-C031911,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,[M+H]+,516715,516717,403.05923,9,30.0,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,4
pos,val,4756,POS-C031916,NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cs1,[M+H]+,19794,19796,318.95279,16,20.0,NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cs1,4
pos,val,4757,POS-C031917,NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,[M+H]+,131528,131530,300.11651,88,20.0,NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,7
pos,val,4758,POS-C031918,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,[M+H]+,37318,37320,302.07062,27,15.0,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,4
pos,val,4759,POS-C031920,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,[M+H]+,465949,465951,371.06309,150,20.0,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,4
pos,val,4760,POS-C031924,NC(=O)C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2s1)C(=O)O,[M+H]+,22547,22549,347.01662,16,15.0,NC(=O)C[C@H](NS(=O)(=O)c1cc2c(ccc(F)c2)s1)C(=O)O,4
pos,val,4761,POS-C031925,NC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O,[M+H]+,45798,45800,345.0751,27,15.0,NC(=O)C[C@H](NS(=O)(=O)c1cc2c(cc1)OCCCO2)C(=O)O,4
pos,val,4762,POS-C031931,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O,[M+H]+,508752,508754,305.0503,55,30.0,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,3
pos,val,4763,POS-C031932,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,[M+H]+,394266,394268,637.0575,6,20.0,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1,9
pos,val,4764,POS-C031936,NC(=O)N1CCN(c2ncnc3scnc23)CC1,[M+H]+,2968,2970,265.08661,144,20.0,NC(=O)N1CCN(c2c3ncsc3ncn2)CC1,4
pos,val,4765,POS-C031938,NC(=O)N1CCc2cc(NC(=O)c3ccccc3Cn3cncn3)ccc21,[M+H]+,247550,247552,363.1564,91,60.0,NC(=O)N1CCc2c1ccc(NC(=O)c1ccccc1Cn1cncn1)c2,4
pos,val,4766,POS-C031944,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,[M+H]+,451513,451515,323.06309,38,60.0,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,4
pos,val,4767,POS-C031951,NC(=O)NCC1CCCN(C(=O)C2CCSc3ccccc32)C1,[M+H]+,189796,189798,334.15837,28,60.0,NC(=O)NCC1CCCN(C(=O)C2CCSc3ccccc32)C1,4
pos,val,4768,POS-C031958,NC(=O)NCCCC[C@H](N)C(=O)O,[M+H]+,432030,432032,190.11862,42,60.0,NC(=O)NCCCC[C@H](N)C(=O)O,7
pos,val,4769,POS-C031962,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O,[M+H]+,175077,175079,395.11838,26,20.0,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O,4
pos,val,4770,POS-C031963,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,[M+H]+,490500,490502,409.18703,4,20.0,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,7
pos,val,4771,POS-C031987,NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1,[M+H]+,415413,415415,832.32289,17,60.0,NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1,9
pos,val,4772,POS-C031995,NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21,[M+H]+,39542,39544,249.07892,12,20.0,NC(=O)[C@H]1CCCc2c1[nH]c1c2cc(Cl)cc1,4
pos,val,4773,POS-C032005,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,[M+H]+,108783,108785,324.13764,17,60.0,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,7
pos,val,4774,POS-C032007,NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2,[M+H]+,150608,150610,322.15837,13,20.0,NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2,3
pos,val,4775,POS-C032024,NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1,[M+H]+,473711,473713,310.155,131,20.0,NC(=O)c1nccc(OC2CN(C3Cc4ccccc4C3)C2)c1,4
pos,val,4776,POS-C032029,NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1,[M+H]+,328169,328171,386.11353,6,20.0,NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1,7
pos,val,4777,POS-C032031,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,[M+H]+,348263,348265,399.14517,4,20.0,NC(=O)c1ccc(-c2nc(-c3cc4c(cc3)OCCO4)c(-c3ccccn3)[nH]2)cc1,5
pos,val,4778,POS-C032039,NC(=O)c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)nc1,[M+H]+,144413,144415,345.16697,24,30.0,NC(=O)c1cnc(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc1,7
pos,val,4779,POS-C032052,NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1,[M+H]+,363494,363496,409.17221,7,20.0,NC(=O)c1cc(F)c(Oc2ccc(CN3CCC[C@H]3c3cc(F)ccc3)cc2)cc1,7
pos,val,4780,POS-C032056,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,[M+H]+,199013,199015,375.10634,4,20.0,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,4
pos,val,4781,POS-C032057,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,[M+H]+,483401,483403,355.16523,34,20.0,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,4
pos,val,4782,POS-C032066,NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1,[M+H]+,121038,121040,283.10772,96,20.0,NC(=O)c1cc(NC(=O)C2COc3ccccc32)ccc1,4
pos,val,4783,POS-C032068,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1,[M+H]+,478187,478189,352.11142,150,20.0,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,4
pos,val,4784,POS-C032084,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,[M+H]+,162756,162758,322.12985,137,60.0,NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,7
pos,val,4785,POS-C032093,NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,[M+H]+,332710,332712,344.17574,11,20.0,NC(=O)c1cc(-c2ccccc2)c(-c2ccc(C3(N)CCC3)cc2)nc1,4
pos,val,4786,POS-C032095,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,[M+H]+,27556,27558,337.09406,10,15.0,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,7
pos,val,4787,POS-C032101,NC(=O)c1cnccc1N1CCC(c2nnc3ccccn23)CC1,[M+H]+,173196,173198,323.16148,150,20.0,NC(=O)c1c(N2CCC(c3nnc4ccccn34)CC2)ccnc1,4
pos,val,4788,POS-C032116,NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N,[M+H]+,156475,156477,424.01293,4,20.0,NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1,1
pos,val,4789,POS-C032118,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,[M+H]+,43890,43892,322.09684,61,60.0,NC(=O)c1nsc2c1ncn(CC(=O)NC1CCCC1)c2=O,9
pos,val,4790,POS-C032127,NC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C1CCOCC1,[M+H]+,103260,103262,306.14483,13,20.0,NC(C(=O)Nc1cc2c(cc1)NC(=O)CO2)C1CCOCC1,7
pos,val,4791,POS-C032128,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,[M+H]+,216576,216578,400.13011,7,20.0,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,7
pos,val,4792,POS-C032134,NC(C(=O)O)c1ccc(Cl)c(F)c1,[M+H]+,437817,437819,204.02221,22,20.0,NC(C(=O)O)c1cc(F)c(Cl)cc1,4
pos,val,4793,POS-C032136,NC(CC(=O)O)c1ccc(C(F)(F)F)cc1,[M+H]+,127,129,234.07364,9,15.0,NC(CC(=O)O)c1ccc(C(F)(F)F)cc1,4
pos,val,4794,POS-C032139,NC(CC1CCC1)C(=O)O,[M+H]+,501293,501295,144.1019,17,20.0,NC(CC1CCC1)C(=O)O,7
pos,val,4795,POS-C032145,NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1,[M+H]+,134155,134157,288.15067,35,60.0,NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1,4
pos,val,4796,POS-C032157,NC(Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,13074,13076,205.09715,68,60.0,NC(Cc1c[nH]c2ccccc12)C(=O)O,4
pos,val,4797,POS-C032161,NC(Cc1ccccc1Cl)C(=O)O,[M+H]+,439354,439356,200.04728,19,20.0,NC(Cc1ccccc1Cl)C(=O)O,7
pos,val,4798,POS-C032162,NC(Cc1ccccn1)c1ccccc1,[M+H]+,41944,41946,199.12297,52,60.0,NC(Cc1ccccn1)c1ccccc1,4
pos,val,4799,POS-C032163,NC(N)=N/N=C/c1c(Cl)cccc1Cl,[M+H]+,558887,558889,231.01988,19,20.0,NC(N)=N/N=C/c1c(Cl)cccc1Cl,12
pos,val,4800,POS-C032168,NC(N)=NC(N)=NCCc1ccccc1,[M+H]+,5061,5063,206.14002,124,20.0,NC(N)=NC(N)=NCCc1ccccc1,7
pos,val,4801,POS-C032174,NC(N)=NCCCC[C@H](N)C(=O)O,[M+H]+,432097,432099,189.1346,37,30.0,NC(N)=NCCCC[C@H](N)C(=O)O,14
pos,val,4802,POS-C032176,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,[M+H]+,115109,115111,434.19939,58,20.0,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,7
pos,val,4803,POS-C032177,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,[M+H]+,465404,465406,448.21504,43,45.0,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,7
pos,val,4804,POS-C032180,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,[M+H]+,147037,147039,376.17278,150,20.0,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,7
pos,val,4805,POS-C032185,NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1,[M+H]+,413301,413303,589.34968,88,20.0,NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1,4
pos,val,4806,POS-C032187,NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O,[M+H]+,177883,177885,498.06826,61,60.0,NC(N)=NCCC[C@H](NC(=O)c1c(NS(=O)(=O)c2cccc3nsnc23)ccs1)C(=O)O,7
pos,val,4807,POS-C032188,NC(N)=NCCN1CCCCCCC1,[M+H]+,6153,6155,199.19172,30,60.0,NC(N)=NCCN1CCCCCCC1,9
pos,val,4808,POS-C032191,NC(N)=NS(=O)(=O)c1ccc(N)cc1,[M+H]+,558105,558107,215.05972,25,30.0,NC(N)=NS(=O)(=O)c1ccc(N)cc1,12
pos,val,4809,POS-C032193,NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1,[M+H]+,124371,124373,314.11353,21,45.0,NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1,7
pos,val,4810,POS-C032194,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,[M+H]+,436262,436264,338.05221,23,20.0,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,9
pos,val,4811,POS-C032198,NC1(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)CC1,[M+H]+,119128,119130,356.10167,18,20.0,NC1(C(=O)Nc2cc(F)c(Oc3ncc(C(F)(F)F)cc3)cc2)CC1,7
pos,val,4812,POS-C032199,NC1(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)CCOCC1,[M+H]+,214983,214985,338.16115,13,45.0,NC1(C(=O)Nc2cc3c(cc2)nc(-c2ccccn2)[nH]3)CCOCC1,6
pos,val,4813,POS-C032202,NC1(C(=O)O)CC2CCC1CC2,[M+H]+,442841,442843,170.11755,148,20.0,NC1(C(=O)O)CC2CCC1CC2,7
pos,val,4814,POS-C032207,NC1(C(=O)O)CCOc2ccccc21,[M+H]+,2096,2098,194.08117,13,20.0,NC1(C(=O)O)CCOc2ccccc21,4
pos,val,4815,POS-C032212,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[M+H]+,530028,530030,342.148,42,45.0,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,20
pos,val,4816,POS-C032220,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,[M+H]+,2955,2957,346.05471,6,30.0,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,7
pos,val,4817,POS-C032235,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,[M+H]+,497140,497142,491.32413,52,20.0,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,4
pos,val,4818,POS-C032242,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,[M+H]+,166085,166087,366.10152,91,20.0,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,4
pos,val,4819,POS-C032247,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,[M+H]+,240021,240023,405.1169,150,20.0,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1,13
pos,val,4820,POS-C032255,NCC(=O)CCC(=O)OCc1ccccc1,[M+H]+,28377,28379,222.11247,20,20.0,NCC(=O)CCC(=O)OCc1ccccc1,4
pos,val,4821,POS-C032261,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,30716,30718,404.09829,10,30.0,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,4
pos,val,4822,POS-C032264,NCC(CC(=O)O)c1ccc(Cl)cc1,[M+H]+,2443,2445,214.06293,71,20.0,NCC(CC(=O)O)c1ccc(Cl)cc1,9
pos,val,4823,POS-C032265,NCC(O)CCC(N)C(=O)O,[M+H]+,429277,429279,163.10772,27,15.0,NCC(O)CCC(N)C(=O)O,4
pos,val,4824,POS-C032268,NCC1(C(=O)O)CCCC1,[M+H]+,501250,501252,144.1019,63,20.0,NCC1(C(=O)O)CCCC1,7
pos,val,4825,POS-C032269,NCC1(CC(=O)O)CCCC1,[M+H]+,502033,502035,158.11755,96,60.0,NCC1(CC(=O)O)CCCC1,7
pos,val,4826,POS-C032284,NCCC(O)(P(=O)(O)O)P(=O)(O)O,[M+H]+,419357,419359,236.00835,21,15.0,NCCC(O)(P(=O)(O)O)P(=O)(O)O,4
pos,val,4827,POS-C032287,NCCCC(N)(C(=O)O)C(F)F,[M+H]+,428808,428810,183.09396,33,20.0,NCCCC(N)(C(=O)O)C(F)F,12
pos,val,4828,POS-C032302,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,[M+H]+,555759,555761,868.21397,22,30.0,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,3
pos,val,4829,POS-C032316,NCCCS(=O)(=O)O,[M+H]+,419434,419436,140.03759,47,20.0,NCCCS(=O)(=O)O,4
pos,val,4830,POS-C032321,NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,[M+H]+,274247,274249,427.01104,23,20.0,NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,4
pos,val,4831,POS-C032327,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,[M+H]+,504233,504235,286.04115,83,20.0,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,7
pos,val,4832,POS-C032331,NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,[M+H]+,155336,155338,375.20605,150,60.0,NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,15
pos,val,4833,POS-C032336,NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1,[M+H]+,339975,339977,392.2081,11,20.0,NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1,7
pos,val,4834,POS-C032337,NCCP(=O)(O)O,[M+H]+,404870,404872,126.03146,15,20.0,NCCP(=O)(O)O,4
pos,val,4835,POS-C032351,NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12,[M+H]+,85311,85313,381.02412,51,60.0,NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12,7
pos,val,4836,POS-C032353,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,[M+H]+,508526,508528,266.19754,90,20.0,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,4
pos,val,4837,POS-C032358,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,[M+H]+,2436,2438,214.06293,25,15.0,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,12
pos,val,4838,POS-C032367,NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1,[M+H]+,20004,20006,261.06455,23,60.0,NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1,4
pos,val,4839,POS-C032374,NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1,[M+H]+,164314,164316,310.14625,6,20.0,NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1,4
pos,val,4840,POS-C032379,NCc1cccc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)c1,[M+H]+,379186,379188,441.25097,34,30.0,NCc1cc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)ccc1,4
pos,val,4841,POS-C032384,NCc1ccnc(Cl)c1,[M+H]+,430027,430029,143.03705,58,60.0,NCc1cc(Cl)ncc1,4
pos,val,4842,POS-C032387,NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,[M+H]+,5871,5873,259.12232,150,20.0,NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,4
pos,val,4843,POS-C032403,NS(=O)(=O)CCc1cn(Cc2ccc(F)c(Cl)c2)nn1,[M+H]+,12519,12521,319.04263,27,30.0,NS(=O)(=O)CCc1cn(Cc2cc(Cl)c(F)cc2)nn1,4
pos,val,4844,POS-C032412,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O,[M+H]+,533950,533952,520.09307,3,20.0,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,6
pos,val,4845,POS-C032424,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1,[M+H]+,58913,58915,325.04082,28,20.0,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1,7
pos,val,4846,POS-C032430,NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1,[M+H]+,16509,16511,302.06276,36,60.0,NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1,9
pos,val,4847,POS-C032432,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,[M+H]+,117606,117608,329.05905,70,20.0,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,4
pos,val,4848,POS-C032438,NS(=O)(=O)c1cccnc1NCC1(c2ccccc2)CCC1,[M+H]+,137929,137931,318.12707,38,30.0,NS(=O)(=O)c1c(NCC2(c3ccccc3)CCC2)nccc1,7
pos,val,4849,POS-C032453,N[C@@H](CC(=O)O)c1ccccc1,[M+H]+,440320,440322,166.08625,48,15.0,N[C@@H](CC(=O)O)c1ccccc1,7
pos,val,4850,POS-C032459,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[M+H]+,301928,301930,613.15924,45,20.0,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,4
pos,val,4851,POS-C032465,N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O,[M+H]+,155049,155051,373.1904,135,20.0,N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O,4
pos,val,4852,POS-C032470,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,[M+H]+,501326,501328,223.0747,67,20.0,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,4
pos,val,4853,POS-C032471,N[C@@H](CCl)C(=O)O,[M+H]+,419381,419383,124.01598,14,30.0,N[C@@H](CCl)C(=O)O,3
pos,val,4854,POS-C032479,N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,[M+H]+,129989,129991,370.06056,3,20.0,N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,15
pos,val,4855,POS-C032480,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,[M+H]+,560036,560038,433.87446,15,20.0,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,15
pos,val,4856,POS-C032485,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O,[M+H]+,558982,558984,216.0422,58,20.0,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,7
pos,val,4857,POS-C032486,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,[M+H]+,439454,439456,307.97782,9,20.0,N[C@@H](Cc1cc(I)c(O)cc1)C(=O)O,4
pos,val,4858,POS-C032504,N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,[M+H]+,311162,311164,380.14272,9,20.0,N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,7
pos,val,4859,POS-C032506,N[C@@H]1CCN(C(=O)OCc2ccccc2)C1,[M+H]+,29258,29260,221.12845,26,20.0,N[C@@H]1CCN(C(=O)OCc2ccccc2)C1,4
pos,val,4860,POS-C032524,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,[M+H]+,558265,558267,186.07608,114,20.0,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,3
pos,val,4861,POS-C032529,N[C@H](CC(=O)O)C(=O)O,[M+H]+,424802,424804,134.04478,31,20.0,N[C@H](CC(=O)O)C(=O)O,4
pos,val,4862,POS-C032539,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,13014,13016,205.09715,26,20.0,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,9
pos,val,4863,POS-C032548,N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1,[M+H]+,65755,65757,316.12674,23,20.0,N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1,7
pos,val,4864,POS-C032550,N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,[M+H]+,173919,173921,287.13095,18,20.0,N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,7
pos,val,4865,POS-C032553,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,[M+H]+,538139,538141,354.1336,150,20.0,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,6
pos,val,4866,POS-C032559,Nc1[nH]cnc2ncc(Br)c1-2,[M+H]+,429523,429525,212.97703,55,20.0,Nc1[nH]cnc2ncc(Br)c1-2,4
pos,val,4867,POS-C032561,Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12,[M+H]+,156489,156491,419.04878,5,20.0,Nc1c2ncc(-c3ccc(NS(=O)(=O)c4c(F)ccc(Cl)c4)cc3)nc2n[nH]1,4
pos,val,4868,POS-C032562,Nc1[nH]nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,[M+H]+,199424,199426,328.13052,150,20.0,Nc1c2cc(-c3c4ccccn4nc3-c3ccccc3)nnc2n[nH]1,4
pos,val,4869,POS-C032565,Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12,[M+H]+,287636,287638,351.18155,150,75.0,Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12,6
pos,val,4870,POS-C032573,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,[M+H]+,461654,461656,307.13018,71,60.0,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,7
pos,val,4871,POS-C032577,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,[M+H]+,64154,64156,306.09069,12,20.0,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,7
pos,val,4872,POS-C032591,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,[M+H]+,86398,86400,256.09682,52,20.0,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,12
pos,val,4873,POS-C032598,Nc1c2ccccc2nc2ccccc12,[M+H]+,36143,36145,195.09167,139,20.0,Nc1c2ccccc2nc2ccccc12,12
pos,val,4874,POS-C032602,Nc1cc(=O)nc(N(Cc2ccccc2)Cc2ccccc2)[nH]1,[M+H]+,211473,211475,307.15534,29,20.0,Nc1cc(=O)nc(N(Cc2ccccc2)Cc2ccccc2)[nH]1,7
pos,val,4875,POS-C032603,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,[M+H]+,463752,463754,320.16048,14,30.0,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,15
pos,val,4876,POS-C032605,Nc1cc(C(=O)O)nc2ccccc12,[M+H]+,8085,8087,189.06585,18,20.0,Nc1cc(C(=O)O)nc2ccccc12,7
pos,val,4877,POS-C032621,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,[M+H]+,1615,1617,266.07062,29,60.0,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,4
pos,val,4878,POS-C032624,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,[M+H]+,507372,507374,286.11617,28,60.0,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,7
pos,val,4879,POS-C032625,Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2,[M+H]+,348699,348701,398.16115,10,60.0,Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cnccc1)C(=O)N3CC2,7
pos,val,4880,POS-C032635,Nc1ccc(-c2ccccc2)cn1,[M+H]+,10556,10558,171.09167,145,20.0,Nc1ncc(-c2ccccc2)cc1,5
pos,val,4881,POS-C032641,Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,[M+H]+,19661,19663,296.06169,26,20.0,Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,3
pos,val,4882,POS-C032642,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1,[M+H]+,509037,509039,241.09715,17,20.0,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,7
pos,val,4883,POS-C032643,Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1,[M+H]+,302450,302452,448.09914,26,20.0,Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1,4
pos,val,4884,POS-C032652,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,[M+H]+,302845,302847,392.13174,3,20.0,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,4
pos,val,4885,POS-C032665,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,[M+H]+,38641,38643,277.06414,53,20.0,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,4
pos,val,4886,POS-C032709,Nc1cccnc1C(=O)N1CCC(c2nccc(C(F)(F)F)n2)C1,[M+H]+,87557,87559,338.12232,23,60.0,Nc1c(C(=O)N2CCC(c3nccc(C(F)(F)F)n3)C2)nccc1,7
pos,val,4887,POS-C032714,Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1,[M+H]+,441845,441847,228.09788,31,60.0,Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1,4
pos,val,4888,POS-C032727,Nc1n[nH]c(Cl)cc1=O,[M+H]+,424638,424640,146.01156,42,20.0,Nc1n[nH]c(Cl)cc1=O,4
pos,val,4889,POS-C032734,Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1,[M+H]+,159662,159664,327.07979,148,60.0,Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1,4
pos,val,4890,POS-C032744,Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,[M+H]+,22834,22836,242.10364,14,20.0,Nc1nc(=O)c2c([nH]1)c(Cc1cnccc1)c[nH]2,7
pos,val,4891,POS-C032764,Nc1nc(C(=O)O)c(-c2ccccc2)s1,[M+H]+,8290,8292,221.03792,148,20.0,Nc1nc(C(=O)O)c(-c2ccccc2)s1,7
pos,val,4892,POS-C032767,Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,[M+H]+,257364,257366,368.17172,19,30.0,Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,7
pos,val,4893,POS-C032770,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,[M+H]+,542607,542609,397.16927,43,15.0,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,9
pos,val,4894,POS-C032771,Nc1nc(CCC(=O)O)cs1,[M+H]+,430700,430702,173.03792,16,20.0,Nc1nc(CCC(=O)O)cs1,7
pos,val,4895,POS-C032776,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,[M+H]+,446735,446737,304.06072,38,30.0,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,12
pos,val,4896,POS-C032778,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,[M+H]+,2358,2360,286.07014,24,20.0,Nc1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2nc(Cl)n1,4
pos,val,4897,POS-C032780,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,[M+H]+,3186,3188,366.06094,22,15.0,Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2nc(F)n1,12
pos,val,4898,POS-C032791,Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1,[M+H]+,37817,37819,295.05118,20,45.0,Nc1nc(-c2c(Cl)c(Cl)ccc2)cc(NC2CC2)n1,4
pos,val,4899,POS-C032794,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],[M+H]+,537355,537357,486.0955,41,45.0,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,7
pos,val,4900,POS-C032796,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,[M+H]+,523150,523152,308.15059,66,20.0,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,4
pos,val,4901,POS-C032801,Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1,[M+H]+,390823,390825,527.17008,8,60.0,Nc1nc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc(OC(c2ccc(-c3cc(F)ccc3)cc2)C(F)(F)F)n1,3
pos,val,4902,POS-C032805,Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1,[M+H]+,85879,85881,367.11248,66,20.0,Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1,4
pos,val,4903,POS-C032814,Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,[M+H]+,173436,173438,435.10813,38,30.0,Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,4
pos,val,4904,POS-C032815,Nc1nc(SCc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCC3,[M+H]+,205182,205184,413.06713,13,20.0,Nc1c2c3c(CCC3)sc2nc(SCc2nnc(Nc3ccccc3)s2)n1,2
pos,val,4905,POS-C032818,Nc1nc2c(ccc3ccccc32)s1,[M+H]+,20239,20241,201.04809,18,60.0,Nc1nc2c(ccc3ccccc32)s1,4
pos,val,4906,POS-C032824,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br,[M+H]+,490032,490034,483.11386,25,45.0,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,4
pos,val,4907,POS-C032829,Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12,[M+H]+,54238,54240,286.04901,150,20.0,Nc1nc2c(cc(Cl)cc2)c2nc(-c3ccco3)nn12,7
pos,val,4908,POS-C032830,Nc1nc2ccc(OC(F)(F)F)cc2s1,[M+H]+,436865,436867,235.01474,44,60.0,Nc1nc2c(cc(OC(F)(F)F)cc2)s1,23
pos,val,4909,POS-C032835,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1,[M+H]+,523392,523394,320.16182,118,60.0,Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1,5
pos,val,4910,POS-C032841,Nc1ncc(C(=O)O)cc1-c1ccccc1,[M+H]+,505157,505159,215.0815,144,20.0,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,7
pos,val,4911,POS-C032844,Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1,[M+H]+,211419,211421,307.15534,71,20.0,Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1,7
pos,val,4912,POS-C032850,Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2,[M+H]+,449752,449754,269.12084,61,60.0,Nc1ncc2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CCc2n1,4
pos,val,4913,POS-C032861,Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1,[M+H]+,328088,328090,425.12199,25,45.0,Nc1nccc(Oc2cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3cc2)n1,5
pos,val,4914,POS-C032867,Nc1nccnc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1,[M+H]+,177206,177208,326.16115,31,20.0,Nc1nccnc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1,7
pos,val,4915,POS-C032871,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,[M+H]+,435879,435881,245.08804,57,20.0,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1,9
pos,val,4916,POS-C032872,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,[M+H]+,501597,501599,229.09313,47,60.0,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,4
pos,val,4917,POS-C032874,Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-],[M+H]+,441919,441921,288.09386,128,20.0,Nc1c([N+](=O)[O-])c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ncn1,4
pos,val,4918,POS-C032881,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1,[M+H]+,496923,496925,440.24449,34,45.0,Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1,4
pos,val,4919,POS-C032891,Nc1ncnc2c1ncn2C(C=O)OC(C=O)CO,[M+H]+,1621,1623,266.08838,3,20.0,Nc1c2ncn(C(C=O)OC(C=O)CO)c2ncn1,4
pos,val,4920,POS-C032893,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,[M+H]+,515051,515053,560.07895,30,20.0,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,4
pos,val,4921,POS-C032903,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[M+H]+,4777,4779,348.07036,16,30.0,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,7
pos,val,4922,POS-C032904,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[M+H]+,4757,4759,348.07036,9,20.0,Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1,31
pos,val,4923,POS-C032905,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O,[M+H]+,74519,74521,462.10377,23,60.0,Nc1c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]3O)c2ncn1,4
pos,val,4924,POS-C032935,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,[M+H]+,491811,491813,436.17794,17,20.0,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,7
pos,val,4925,POS-C032938,Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCCC3,[M+H]+,168514,168516,312.11651,54,45.0,Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCCC3,7
pos,val,4926,POS-C032940,Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1,[M+H]+,344932,344934,448.19324,9,45.0,Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1,7
pos,val,4927,POS-C032946,O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1,[M+H]+,37230,37232,258.06956,30,20.0,O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1,7
pos,val,4928,POS-C032952,O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,[M+H]+,249117,249119,322.155,21,20.0,O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,7
pos,val,4929,POS-C032953,O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1,[M+H]+,281091,281093,419.05203,18,20.0,O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1,4
pos,val,4930,POS-C032957,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,[M+H]+,467698,467700,300.12303,13,30.0,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,7
pos,val,4931,POS-C032962,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]1O,[M+H]+,492690,492692,479.15479,7,60.0,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4
pos,val,4932,POS-C032966,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O,[M+H]+,324763,324765,441.17552,24,60.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O,7
pos,val,4933,POS-C032969,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,[M+H]+,376187,376189,517.13405,16,20.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,9
pos,val,4934,POS-C032970,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,[M+H]+,84832,84834,289.07066,14,30.0,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,4
pos,val,4935,POS-C032975,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,[M+H]+,478050,478052,309.11213,57,60.0,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,4
pos,val,4936,POS-C032977,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,[M+H]+,467646,467648,300.12303,49,20.0,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,4
pos,val,4937,POS-C032988,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,[M+H]+,415826,415828,757.19744,34,20.0,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,4
pos,val,4938,POS-C032997,O=C(/C=C/c1ccc2ccccc2c1)c1cccnc1,[M+H]+,199445,199447,260.10699,58,60.0,O=C(/C=C/c1cc2ccccc2cc1)c1cnccc1,7
pos,val,4939,POS-C033000,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,[M+H]+,201274,201276,461.97627,27,60.0,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,14
pos,val,4940,POS-C033001,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,[M+H]+,541249,541251,479.02614,26,20.0,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,7
pos,val,4941,POS-C033010,O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccccc1,[M+H]+,84003,84005,269.09207,57,60.0,O=C(/C=C\Nc1cc([N+](=O)[O-])ccc1)c1ccccc1,4
pos,val,4942,POS-C033011,O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[M+H]+,208459,208461,328.11795,12,20.0,O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,7
pos,val,4943,POS-C033016,O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1,[M+H]+,475772,475774,340.17188,89,20.0,O=C(C(O)C1(O)CCC1)N1CCC(Cc2c(F)ccc(F)c2)CC1,4
pos,val,4944,POS-C033025,O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,[M+H]+,385123,385125,415.20162,26,60.0,O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,7
pos,val,4945,POS-C033037,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCCC(Oc2cnccn2)C1,[M+H]+,269380,269382,375.20268,12,60.0,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCCC(Oc2cnccn2)C1,7
pos,val,4946,POS-C033040,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC2(CCOCC2)C1,[M+H]+,294538,294540,377.18711,10,20.0,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC2(CCOCC2)C1,4
pos,val,4947,POS-C033051,O=C(C1CC1)N1CCN(C(=O)C(c2ccccc2)N2CCc3ccccc32)CC1,[M+H]+,367992,367994,390.2176,150,20.0,O=C(C1CC1)N1CCN(C(=O)C(c2ccccc2)N2CCc3ccccc32)CC1,7
pos,val,4948,POS-C033061,O=C(C1CC1)N1CCn2c(nnc2C(F)(F)F)C1,[M+H]+,1380,1382,261.09577,25,60.0,O=C(C1CC1)N1CCn2c(nnc2C(F)(F)F)C1,7
pos,val,4949,POS-C033063,O=C(C1CC12CCNCC2)N1CC2CCC(C1)O2,[M+H]+,77810,77812,251.1754,70,20.0,O=C(C1CC12CCNCC2)N1CC2CCC(C1)O2,7
pos,val,4950,POS-C033064,O=C(C1CC12CCNCC2)N1CCn2c(nnc2-c2ccccc2)C1,[M+H]+,262778,262780,338.19754,5,20.0,O=C(C1CC12CCNCC2)N1CCn2c(nnc2-c2ccccc2)C1,7
pos,val,4951,POS-C033080,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1,[M+H]+,215981,215983,368.13357,150,20.0,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2c(cc(Cl)cc2)[nH]1,7
pos,val,4952,POS-C033091,O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2ccc3c(c2)OCO3)CC1,[M+H]+,321785,321787,371.19653,30,60.0,O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2cc3c(cc2)OCO3)CC1,7
pos,val,4953,POS-C033094,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,[M+H]+,518648,518650,323.09794,19,20.0,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,7
pos,val,4954,POS-C033096,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,[M+H]+,263917,263919,313.19105,46,20.0,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,12
pos,val,4955,POS-C033097,O=C(C1CCCCC1)N1CCC(N(c2ccncn2)C2CC2)CC1,[M+H]+,271421,271423,329.23359,29,20.0,O=C(C1CCCCC1)N1CCC(N(c2ccncn2)C2CC2)CC1,7
pos,val,4956,POS-C033103,O=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCc2ccccc2C1,[M+H]+,259234,259236,391.11446,13,20.0,O=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCc2ccccc2C1,7
pos,val,4957,POS-C033108,O=C(C1CCCCS1(=O)=O)N1CCOCC12CC2,[M+H]+,32428,32430,274.11075,122,20.0,O=C(C1CCCCS1(=O)=O)N1CCOCC12CC2,7
pos,val,4958,POS-C033110,O=C(C1CCCN(Cc2cncs2)C1)N1CCSCC1,[M+H]+,77106,77108,312.11988,150,20.0,O=C(C1CCCN(Cc2cncs2)C1)N1CCSCC1,7
pos,val,4959,POS-C033111,O=C(C1CCCN(Cc2nc3c(s2)CCC3)C1)N1CCSCC1,[M+H]+,194877,194879,352.15118,115,20.0,O=C(C1CCCN(Cc2nc3c(s2)CCC3)C1)N1CCSCC1,7
pos,val,4960,POS-C033120,O=C(C1CCCN(c2nc3cccnc3s2)C1)N1CCN(c2cccc(Cl)c2)CC1,[M+H]+,337154,337156,442.14628,44,60.0,O=C(C1CCCN(c2nc3cccnc3s2)C1)N1CCN(c2cccc(Cl)c2)CC1,7
pos,val,4961,POS-C033121,O=C(C1CCCN(c2ncccc2C(F)(F)F)C1)N1CCSCC1,[M+H]+,141766,141768,360.13519,20,45.0,O=C(C1CCCN(c2ncccc2C(F)(F)F)C1)N1CCSCC1,7
pos,val,4962,POS-C033122,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCCc2ccccc21,[M+H]+,380184,380186,431.25539,8,45.0,O=C(C1CCCN(c2c3nc4CCCCCn4c3ncn2)C1)N1CCCc2ccccc21,6
pos,val,4963,POS-C033139,O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,215890,215892,374.08625,55,60.0,O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1,4
pos,val,4964,POS-C033169,O=C(C1CN(Cc2ccc(Cl)cc2Cl)CCO1)N1CCCC1,[M+H]+,141158,141160,343.09746,18,20.0,O=C(C1CN(Cc2ccc(Cl)cc2Cl)CCO1)N1CCCC1,7
pos,val,4965,POS-C033170,O=C(C1CN(Cc2ccc(F)c(F)c2)CCO1)N1CCOCC1,[M+H]+,141568,141570,327.15148,23,60.0,O=C(C1CN(Cc2ccc(F)c(F)c2)CCO1)N1CCOCC1,8
pos,val,4966,POS-C033179,O=C(C1CN(c2ncc(Cl)cn2)CCO1)N1CCCCC1,[M+H]+,72995,72997,311.12693,22,45.0,O=C(C1CN(c2ncc(Cl)cn2)CCO1)N1CCCCC1,7
pos,val,4967,POS-C033187,O=C(C1COc2ccccc2O1)N1CCC(Oc2cccnn2)C1,[M+H]+,168232,168234,328.12918,44,20.0,O=C(C1COc2ccccc2O1)N1CCC(Oc2cccnn2)C1,7
pos,val,4968,POS-C033201,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,[M+H]+,356837,356839,458.15666,34,20.0,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,4
pos,val,4969,POS-C033204,O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12,[M+H]+,375419,375421,369.19614,21,20.0,O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12,7
pos,val,4970,POS-C033208,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,[M+H]+,544598,544600,359.12126,4,30.0,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,4
pos,val,4971,POS-C033217,O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1,[M+H]+,36709,36711,335.04763,26,15.0,O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1,6
pos,val,4972,POS-C033218,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2,[M+H]+,542864,542866,368.19687,3,20.0,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,7
pos,val,4973,POS-C033219,O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12,[M+H]+,269651,269653,383.23023,72,20.0,O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12,7
pos,val,4974,POS-C033228,O=C(CC1(n2cccc2)CCOCC1)NCCc1ccccn1,[M+H]+,227578,227580,314.1863,23,20.0,O=C(CC1(n2cccc2)CCOCC1)NCCc1ccccn1,7
pos,val,4975,POS-C033233,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,368470,368472,474.17586,19,15.0,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4
pos,val,4976,POS-C033245,O=C(CC1CC2CCC1C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1,[M+H]+,325793,325795,407.1999,31,20.0,O=C(CC1CC2CCC1C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1,7
pos,val,4977,POS-C033253,O=C(CC1CCCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,[M+H]+,294650,294652,324.20704,8,20.0,O=C(CC1CCCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,7
pos,val,4978,POS-C033259,O=C(CC1CCCC1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1,[M+H]+,316979,316981,426.18036,11,30.0,O=C(CC1CCCC1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1,4
pos,val,4979,POS-C033270,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,[M+H]+,186197,186199,330.16754,77,20.0,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,4
pos,val,4980,POS-C033274,O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1,[M+H]+,114600,114602,284.18563,15,20.0,O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1,4
pos,val,4981,POS-C033275,O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1,[M+H]+,147333,147335,292.15433,62,20.0,O=C(CC1CCCCO1)NCCc1cc(C(=O)O)ccc1,4
pos,val,4982,POS-C033281,O=C(CC1CCN(C(=O)Nc2cc(Cl)ccn2)CC1)N1CCCC1,[M+H]+,189464,189466,351.15823,49,20.0,O=C(CC1CCN(C(=O)Nc2nccc(Cl)c2)CC1)N1CCCC1,4
pos,val,4983,POS-C033285,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,[M+H]+,458835,458837,275.13902,117,20.0,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,4
pos,val,4984,POS-C033291,O=C(CC1COc2ccccc2O1)N1CC(n2nc(-c3ccncc3)ccc2=O)C1,[M+H]+,331976,331978,405.15573,150,20.0,O=C(CC1COc2ccccc2O1)N1CC(n2nc(-c3ccncc3)ccc2=O)C1,7
pos,val,4985,POS-C033298,O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,[M+H]+,398126,398128,483.20268,38,20.0,O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2,4
pos,val,4986,POS-C033306,O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1,[M+H]+,276981,276983,320.12812,22,15.0,O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1,4
pos,val,4987,POS-C033308,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,[M+H]+,516537,516539,394.02194,24,60.0,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,4
pos,val,4988,POS-C033312,O=C(CCC(=O)N1CCC(Oc2ccc(Br)cn2)C1)c1ccc(Cl)cc1,[M+H]+,244599,244601,437.02621,15,30.0,O=C(CCC(=O)N1CCC(Oc2ccc(Br)cn2)C1)c1ccc(Cl)cc1,4
pos,val,4989,POS-C033322,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,[M+H]+,547031,547033,374.1863,10,20.0,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,7
pos,val,4990,POS-C033329,O=C(CCC1CCCC1)N1CCCC(Oc2cnccn2)C1,[M+H]+,194299,194301,304.20195,20,20.0,O=C(CCC1CCCC1)N1CCCC(Oc2nccnc2)C1,4
pos,val,4991,POS-C033339,O=C(CCC1CCCC1)Nc1ncccc1OCc1ccccc1,[M+H]+,292400,292402,325.19105,11,30.0,O=C(CCC1CCCC1)Nc1ncccc1OCc1ccccc1,7
pos,val,4992,POS-C033358,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,[M+H]+,480241,480243,326.1863,17,20.0,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,4
pos,val,4993,POS-C033361,O=C(CCC1CCNCC1)NC1CC1c1cccc(F)c1,[M+H]+,189598,189600,291.18672,59,60.0,O=C(CCC1CCNCC1)NC1CC1c1cc(F)ccc1,6
pos,val,4994,POS-C033362,O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1,[M+H]+,146308,146310,300.18189,87,20.0,O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1,4
pos,val,4995,POS-C033364,O=C(CCC1Cc2ccccc2NC1=O)NCc1ccc(-n2ccnc2)nc1,[M+H]+,311607,311609,376.1768,53,20.0,O=C(CCC1Cc2ccccc2NC1=O)NCc1cnc(-n2ccnc2)cc1,7
pos,val,4996,POS-C033389,O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1,[M+H]+,191816,191818,290.17507,14,30.0,O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1,7
pos,val,4997,POS-C033392,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,[M+H]+,512510,512512,316.07504,12,30.0,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,7
pos,val,4998,POS-C033394,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,[M+H]+,314942,314944,420.0969,35,20.0,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,15
pos,val,4999,POS-C033399,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,[M+H]+,258316,258318,328.18197,12,30.0,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,15
pos,val,5000,POS-C033407,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,[M+H]+,516566,516568,339.06616,51,20.0,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,7
pos,val,5001,POS-C033416,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21,[M+H]+,545158,545160,380.17688,78,20.0,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,4
pos,val,5002,POS-C033419,O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1,[M+H]+,316400,316402,322.18016,51,60.0,O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1,7
pos,val,5003,POS-C033423,O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,[M+H]+,252385,252387,309.15975,148,20.0,O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,7
pos,val,5004,POS-C033424,O=C(CCCc1ccccn1)Nc1cnc2ccccc2c1,[M+H]+,206755,206757,292.14444,22,30.0,O=C(CCCc1ccccn1)Nc1cc2ccccc2nc1,7
pos,val,5005,POS-C033430,O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12,[M+H]+,374895,374897,475.16438,27,20.0,O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12,7
pos,val,5006,POS-C033431,O=C(CCCl)NCc1ccccc1,[M+H]+,446797,446799,198.06802,21,60.0,O=C(CCCl)NCc1ccccc1,4
pos,val,5007,POS-C033435,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,486898,486900,396.1554,136,20.0,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,7
pos,val,5008,POS-C033436,O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1,[M+H]+,243008,243010,401.08335,150,20.0,O=C(CCCn1cccc1)Nc1nc(-c2c(Cl)cc3NC(=O)Cc3c2)cs1,4
pos,val,5009,POS-C033454,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],[M+H]+,455044,455046,310.13975,30,60.0,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],7
pos,val,5010,POS-C033459,O=C(CCNC(=O)N1CCN(CCc2ccccc2)CC1)N1CCCCC1,[M+H]+,326725,326727,373.2598,19,20.0,O=C(CCNC(=O)N1CCN(CCc2ccccc2)CC1)N1CCCCC1,7
pos,val,5011,POS-C033464,O=C(CCNc1cnc2cnccn12)N1CCN(c2ccccn2)CC1,[M+H]+,222549,222551,352.18803,9,20.0,O=C(CCNc1cnc2cnccn12)N1CCN(c2ccccn2)CC1,4
pos,val,5012,POS-C033465,O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1,[M+H]+,293577,293579,365.20844,86,20.0,O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1,4
pos,val,5013,POS-C033491,O=C(CCc1c(Cl)cccc1Cl)N1CC(Cn2ccnn2)C1,[M+H]+,91916,91918,339.07739,39,30.0,O=C(CCc1c(Cl)cccc1Cl)N1CC(Cn2ccnn2)C1,7
pos,val,5014,POS-C033513,O=C(CCc1ccc2ccccc2n1)NCC(=O)Nc1ccc(Cl)cc1,[M+H]+,277153,277155,368.11603,35,20.0,O=C(CCc1nc2ccccc2cc1)NCC(=O)Nc1ccc(Cl)cc1,7
pos,val,5015,POS-C033514,O=C(CCc1ccc2ccccc2n1)Nc1cccc2cc[nH]c12,[M+H]+,276596,276598,316.14444,22,30.0,O=C(CCc1nc2ccccc2cc1)Nc1c2[nH]ccc2ccc1,7
pos,val,5016,POS-C033516,O=C(CCc1cccc(Cl)c1)N(Cc1ccsc1)C1CC1,[M+H]+,170469,170471,320.08704,48,20.0,O=C(CCc1cccc(Cl)c1)N(Cc1ccsc1)C1CC1,7
pos,val,5017,POS-C033524,O=C(CCc1cccc(Cl)c1)NCCn1cc(-c2ccoc2)cn1,[M+H]+,208912,208914,344.11603,20,20.0,O=C(CCc1cccc(Cl)c1)NCCn1cc(-c2ccoc2)cn1,4
pos,val,5018,POS-C033527,O=C(CCc1cccc(F)c1F)NC1CCCCNC1=O,[M+H]+,98588,98590,297.14091,27,20.0,O=C(CCc1c(F)c(F)ccc1)NC1CCCCNC1=O,7
pos,val,5019,POS-C033531,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,[M+H]+,533034,533036,320.13935,53,60.0,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,7
pos,val,5020,POS-C033532,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,[M+H]+,515797,515799,321.05559,28,30.0,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,7
pos,val,5021,POS-C033534,O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCC3(CCO3)CC2)CC1,[M+H]+,345736,345738,386.24382,93,20.0,O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCC3(CCO3)CC2)CC1,7
pos,val,5022,POS-C033539,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,[M+H]+,495318,495320,418.26014,10,20.0,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,7
pos,val,5023,POS-C033553,O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1,[M+H]+,252343,252345,309.15975,5,20.0,O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1,7
pos,val,5024,POS-C033559,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,[M+H]+,552636,552638,583.20213,149,20.0,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,7
pos,val,5025,POS-C033565,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,[M+H]+,538352,538354,358.12715,25,20.0,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,7
pos,val,5026,POS-C033566,O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1,[M+H]+,163844,163846,347.13141,23,20.0,O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1,4
pos,val,5027,POS-C033573,O=C(CCc1cn(Cc2ccccc2F)c2ccccc12)N1CCN(c2ccccn2)CC1,[M+H]+,391993,391995,443.22417,9,30.0,O=C(CCc1cn(Cc2ccccc2F)c2ccccc12)N1CCN(c2ccccn2)CC1,11
pos,val,5028,POS-C033590,O=C(CCc1nc(-c2ccoc2)no1)N1CCCC(O)(C(F)(F)F)CC1,[M+H]+,134049,134051,374.13222,22,30.0,O=C(CCc1nc(-c2cocc2)no1)N1CCCC(O)(C(F)(F)F)CC1,4
pos,val,5029,POS-C033593,O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1,[M+H]+,167762,167764,312.13427,111,20.0,O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1,7
pos,val,5030,POS-C033599,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1,[M+H]+,379926,379928,419.24415,52,20.0,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1,4
pos,val,5031,POS-C033603,O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Cn2ccnn2)CC1,[M+H]+,255039,255041,401.14873,22,20.0,O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Cn2ccnn2)CC1,4
pos,val,5032,POS-C033617,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,[M+H]+,463798,463800,352.1019,6,20.0,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,4
pos,val,5033,POS-C033623,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,[M+H]+,550893,550895,409.20229,51,45.0,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,7
pos,val,5034,POS-C033624,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,[M+H]+,535191,535193,354.19245,45,20.0,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,7
pos,val,5035,POS-C033627,O=C(CCn1ccnc1)N1CCCC(c2nc3ccccc3s2)C1,[M+H]+,219356,219358,341.14306,36,60.0,O=C(CCn1ccnc1)N1CCCC(c2nc3ccccc3s2)C1,4
pos,val,5036,POS-C033633,O=C(CCn1cnc2sccc2c1=O)N1CCC(CO)C1,[M+H]+,69093,69095,308.10634,16,30.0,O=C(CCn1cnc2c(ccs2)c1=O)N1CCC(CO)C1,4
pos,val,5037,POS-C033638,O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1,[M+H]+,10912,10914,307.04303,120,20.0,O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1,4
pos,val,5038,POS-C033650,O=C(CN1C(=O)CCC1=O)N1CCN(c2nc3c(F)cccc3s2)CC1,[M+H]+,167009,167011,377.10782,29,60.0,O=C(CN1C(=O)CCC1=O)N1CCN(c2nc3c(F)cccc3s2)CC1,7
pos,val,5039,POS-C033655,O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O,[M+H]+,221551,221553,344.16048,19,15.0,O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O,4
pos,val,5040,POS-C033656,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2cn[nH]c2)c1,[M+H]+,257374,257376,368.17172,111,20.0,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2c[nH]nc2)c1,7
pos,val,5041,POS-C033658,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,[M+H]+,240305,240307,318.1237,88,20.0,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,7
pos,val,5042,POS-C033661,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1ccccc1,[M+H]+,204182,204184,309.12337,24,30.0,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1ccccc1,4
pos,val,5043,POS-C033663,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,[M+H]+,156967,156969,325.0819,20,60.0,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,7
pos,val,5044,POS-C033672,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,[M+H]+,234612,234614,386.21622,29,60.0,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,7
pos,val,5045,POS-C033674,O=C(CN1CCC(O)CC1)Nc1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1,[M+H]+,392714,392716,460.22308,10,20.0,O=C(CN1CCC(O)CC1)Nc1cnc(Oc2cc3c(cc2)OC(c2ccccc2)CC3)cc1,5
pos,val,5046,POS-C033681,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,[M+H]+,78770,78772,278.19754,8,30.0,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,7
pos,val,5047,POS-C033692,O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,[M+H]+,92201,92203,322.07754,7,20.0,O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,7
pos,val,5048,POS-C033694,O=C(CN1CCCC1c1ccn[nH]1)NC1C2CC3CC(C2)CC1C3,[M+H]+,271408,271410,329.23359,23,45.0,O=C(CN1CCCC1c1ccn[nH]1)NC1C2CC3CC(C2)CC1C3,7
pos,val,5049,POS-C033705,O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2nc3ccccn3c2=O)cc1,[M+H]+,341412,341414,423.21391,20,60.0,O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2nc3ccccn3c2=O)cc1,7
pos,val,5050,POS-C033707,O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1,[M+H]+,151671,151673,334.18737,35,20.0,O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1,7
pos,val,5051,POS-C033710,O=C(CN1CCCN(c2ccnc(Cc3ccc(F)cc3)n2)CC1)N1CCCC1,[M+H]+,342980,342982,398.23506,12,20.0,O=C(CN1CCCN(c2nc(Cc3ccc(F)cc3)ncc2)CC1)N1CCCC1,7
pos,val,5052,POS-C033714,O=C(CN1CCN(C(=O)NCc2cccnc2-n2ccnc2)CC1)N1CCCC1,[M+H]+,298347,298349,398.2299,103,20.0,O=C(CN1CCN(C(=O)NCc2c(-n3ccnc3)nccc2)CC1)N1CCCC1,4
pos,val,5053,POS-C033717,O=C(CN1CCN(C(=O)[C@H]2C[C@@H]2c2ccsc2)CC1)N1CCOCC1,[M+H]+,233322,233324,364.16894,85,20.0,O=C(CN1CCN(C(=O)[C@H]2C[C@@H]2c2cscc2)CC1)N1CCOCC1,7
pos,val,5054,POS-C033719,O=C(CN1CCN(CC(O)C2CC2)CC1)N1CCCCCC1,[M+H]+,197804,197806,310.2489,15,20.0,O=C(CN1CCN(CC(O)C2CC2)CC1)N1CCCCCC1,7
pos,val,5055,POS-C033722,O=C(CN1CCN(Cc2nc(-c3ccc(N4CCCCC4)nc3)no2)CC1)N1CCCC1,[M+H]+,360727,360729,440.27685,64,20.0,O=C(CN1CCN(Cc2nc(-c3ccc(N4CCCCC4)nc3)no2)CC1)N1CCCC1,4
pos,val,5056,POS-C033727,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCc1ccccn1,[M+H]+,166975,166977,329.14083,92,20.0,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCc1ccccn1,7
pos,val,5057,POS-C033729,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC1CCS(=O)(=O)C1,[M+H]+,98430,98432,372.07793,110,20.0,O=C(CN1CCN(c2cc(Cl)ccc2)C1=O)NC1CCS(=O)(=O)C1,4
pos,val,5058,POS-C033733,O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,[M+H]+,279748,279750,432.15051,8,45.0,O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,5
pos,val,5059,POS-C033742,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1,[M+H]+,513308,513310,322.102,83,20.0,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,7
pos,val,5060,POS-C033746,O=C(CN1CCOCC1)N1N=C(c2cccc(F)c2)CC1c1cccs1,[M+H]+,251920,251922,374.1333,15,20.0,O=C(CN1CCOCC1)N1N=C(c2cc(F)ccc2)CC1c1cccs1,7
pos,val,5061,POS-C033757,O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NC1CCCC1,[M+H]+,281461,281463,418.09867,16,30.0,O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NC1CCCC1,4
pos,val,5062,POS-C033759,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,[M+H]+,199487,199489,324.06889,13,20.0,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,4
pos,val,5063,POS-C033761,O=C(CN=S(=O)(c1ccccc1)C(F)(F)F)N1CCCCCC1,[M+H]+,102280,102282,349.11921,19,30.0,O=C(CN=S(=O)(c1ccccc1)C(F)(F)F)N1CCCCCC1,7
pos,val,5064,POS-C033779,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,[M+H]+,312557,312559,406.17369,13,45.0,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,7
pos,val,5065,POS-C033796,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1,[M+H]+,461991,461993,326.10701,16,20.0,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,7
pos,val,5066,POS-C033806,O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1,[M+H]+,303973,303975,429.08479,18,15.0,O=C(COCC(=O)Nc1c(C(=O)O)cc(Cl)cc1)Nc1cccc(-c2cocc2)c1,4
pos,val,5067,POS-C033809,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,[M+H]+,477218,477220,319.20162,45,20.0,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,7
pos,val,5068,POS-C033813,O=C(COCc1ccccn1)NC12CCCC1NCC2,[M+H]+,108265,108267,276.17065,60,60.0,O=C(COCc1ccccn1)NC12CCCC1NCC2,7
pos,val,5069,POS-C033814,O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,[M+H]+,35850,35852,345.99114,19,20.0,O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,4
pos,val,5070,POS-C033823,O=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21,[M+H]+,251325,251327,358.13168,56,60.0,O=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21,7
pos,val,5071,POS-C033826,O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1,[M+H]+,306513,306515,439.12799,6,20.0,O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1,7
pos,val,5072,POS-C033830,O=C(COc1ccc(Cl)cc1)NCC1(c2ccsc2)CCCC1,[M+H]+,216334,216336,350.0976,43,20.0,O=C(COc1ccc(Cl)cc1)NCC1(c2ccsc2)CCCC1,4
pos,val,5073,POS-C033846,O=C(COc1ccc(Cl)cc1Br)Nc1nccs1,[M+H]+,19745,19747,346.92511,22,30.0,O=C(COc1ccc(Cl)cc1Br)Nc1nccs1,4
pos,val,5074,POS-C033847,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1,[M+H]+,516203,516205,368.05632,116,20.0,O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1,4
pos,val,5075,POS-C033855,O=C(COc1ccc(F)cc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,[M+H]+,275281,275283,404.12165,27,60.0,O=C(COc1ccc(F)cc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,4
pos,val,5076,POS-C033863,O=C(COc1ccc(F)cc1)NCC1(c2ccc(F)cc2)CC1,[M+H]+,206062,206064,318.13001,15,30.0,O=C(COc1ccc(F)cc1)NCC1(c2ccc(F)cc2)CC1,4
pos,val,5077,POS-C033868,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,[M+H]+,517745,517747,320.1405,125,20.0,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,7
pos,val,5078,POS-C033877,O=C(COc1ccc2c(c1)OCO2)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1,[M+H]+,352852,352854,434.18228,52,60.0,O=C(COc1ccc2c(c1)OCO2)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1,7
pos,val,5079,POS-C033886,O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1,[M+H]+,217469,217471,313.15467,26,60.0,O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1,4
pos,val,5080,POS-C033890,O=C(COc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1,[M+H]+,328355,328357,341.12845,7,20.0,O=C(COc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1,4
pos,val,5081,POS-C033892,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,[M+H]+,515641,515643,333.06366,96,20.0,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,4
pos,val,5082,POS-C033893,O=C(COc1cccc(Cl)c1)NCCn1nc2c(cc1=O)CCC2,[M+H]+,170296,170298,348.11095,23,60.0,O=C(COc1cccc(Cl)c1)NCCn1nc2c(cc1=O)CCC2,12
pos,val,5083,POS-C033899,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,[M+H]+,527566,527568,306.1237,56,20.0,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,7
pos,val,5084,POS-C033900,O=C(COc1cccc2ccccc12)Nc1cccc2cccnc12,[M+H]+,303650,303652,329.12845,13,20.0,O=C(COc1cccc2ccccc12)Nc1cccc2cccnc12,4
pos,val,5085,POS-C033901,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,[M+H]+,538809,538811,421.1228,41,45.0,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,4
pos,val,5086,POS-C033907,O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,[M+H]+,363712,363714,371.1754,38,20.0,O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,4
pos,val,5087,POS-C033908,O=C(COc1ccccc1)NCC1(c2ccccc2)CCCC1,[M+H]+,291009,291011,310.18016,20,20.0,O=C(COc1ccccc1)NCC1(c2ccccc2)CCCC1,7
pos,val,5088,POS-C033928,O=C(COc1ccccc1F)N1CCCN(C2CCSC2)CC1,[M+H]+,189640,189642,339.1537,90,20.0,O=C(COc1ccccc1F)N1CCCN(C2CCSC2)CC1,7
pos,val,5089,POS-C033929,O=C(COc1ccccc1F)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,[M+H]+,289141,289143,387.18269,35,20.0,O=C(COc1ccccc1F)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,7
pos,val,5090,POS-C033930,O=C(COc1ccccc1F)NCC1(c2cccs2)CC1,[M+H]+,126816,126818,306.09585,14,30.0,O=C(COc1ccccc1F)NCC1(c2cccs2)CC1,7
pos,val,5091,POS-C033934,O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2,[M+H]+,330291,330293,411.11732,47,20.0,O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2,6
pos,val,5092,POS-C033960,O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O,[M+H]+,231525,231527,393.14134,76,60.0,O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O,7
pos,val,5093,POS-C033968,O=C(CSCc1ccc(Br)cc1)N1CCOCC1,[M+H]+,44796,44798,330.01579,28,20.0,O=C(CSCc1ccc(Br)cc1)N1CCOCC1,4
pos,val,5094,POS-C033972,O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1,[M+H]+,235160,235162,351.15593,46,20.0,O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1,4
pos,val,5095,POS-C033974,O=C(CSCc1ccccc1Cl)N/N=C/c1ccco1,[M+H]+,58829,58831,309.0459,90,20.0,O=C(CSCc1ccccc1Cl)N/N=C/c1ccco1,7
pos,val,5096,POS-C033978,O=C(CSc1cc(N2CCCC2)ncn1)N1CCc2ccccc21,[M+H]+,219453,219455,341.14306,9,30.0,O=C(CSc1cc(N2CCCC2)ncn1)N1CCc2ccccc21,7
pos,val,5097,POS-C033980,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,[M+H]+,239809,239811,421.06959,20,20.0,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,4
pos,val,5098,POS-C033989,O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1,[M+H]+,116550,116552,315.0598,145,20.0,O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1,8
pos,val,5099,POS-C033999,O=C(CSc1ccc(F)cc1)N1CC(Cn2ccnc2)C1,[M+H]+,93040,93042,306.10709,36,60.0,O=C(CSc1ccc(F)cc1)N1CC(Cn2ccnc2)C1,4
pos,val,5100,POS-C034006,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,[M+H]+,462259,462261,349.08844,48,60.0,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,7
pos,val,5101,POS-C034008,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,[M+H]+,508907,508909,302.04163,42,30.0,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,4
pos,val,5102,POS-C034017,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,[M+H]+,521542,521544,314.04009,27,60.0,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,7
pos,val,5103,POS-C034018,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,[M+H]+,483642,483644,382.16961,115,20.0,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,4
pos,val,5104,POS-C034036,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1,[M+H]+,373763,373765,473.11004,133,20.0,O=C(CSc1nc2c(SCC2)c(=O)n1-c1ccccc1)Nc1ncc(-c2ccccc2)cc1,4
pos,val,5105,POS-C034041,O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)N1CCOCC1,[M+H]+,304372,304374,440.07332,130,20.0,O=C(CSc1nc2c(cc(N3C(=O)c4ccccc4C3=O)cc2)s1)N1CCOCC1,4
pos,val,5106,POS-C034044,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,[M+H]+,329034,329036,436.09933,48,20.0,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,7
pos,val,5107,POS-C034052,O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,[M+H]+,116617,116619,403.04417,58,60.0,O=C(CSc1nc2c(scc2)c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,4
pos,val,5108,POS-C034055,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,[M+H]+,158912,158914,344.06189,12,30.0,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,7
pos,val,5109,POS-C034057,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,[M+H]+,242521,242523,422.04913,30,60.0,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,7
pos,val,5110,POS-C034058,O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2,[M+H]+,58242,58244,317.07029,9,15.0,O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2,7
pos,val,5111,POS-C034077,O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCC1,[M+H]+,61273,61275,308.08635,23,30.0,O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCC1,7
pos,val,5112,POS-C034079,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,[M+H]+,55604,55606,427.95604,42,30.0,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,7
pos,val,5113,POS-C034080,O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)s1,[M+H]+,34435,34437,326.96594,28,30.0,O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)s1,7
pos,val,5114,POS-C034088,O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3ccc(F)cc23)CC1,[M+H]+,362312,362314,462.13945,41,60.0,O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3c2cc(F)cc3)CC1,7
pos,val,5115,POS-C034089,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,[M+H]+,453170,453172,304.03059,34,60.0,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,7
pos,val,5116,POS-C034091,O=C(CSc1nnc2n1CCN2c1ccc(F)cc1)N1CCCCC1,[M+H]+,179550,179552,362.14453,98,20.0,O=C(CSc1nnc2N(c3ccc(F)cc3)CCn12)N1CCCCC1,9
pos,val,5117,POS-C034101,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,[M+H]+,378572,378574,438.19111,37,20.0,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,4
pos,val,5118,POS-C034112,O=C(Cc1c(F)cccc1Cl)N1CC(Cn2ccnc2)C1,[M+H]+,89154,89156,308.09604,22,60.0,O=C(Cc1c(F)cccc1Cl)N1CC(Cn2ccnc2)C1,7
pos,val,5119,POS-C034116,O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1,[M+H]+,166102,166104,354.07253,3,20.0,O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1,0
pos,val,5120,POS-C034129,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,[M+H]+,280699,280701,442.10021,18,30.0,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,7
pos,val,5121,POS-C034130,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M+H]+,244068,244070,348.1455,56,30.0,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,4
pos,val,5122,POS-C034135,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,[M+H]+,474859,474861,340.1768,36,30.0,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,7
pos,val,5123,POS-C034146,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,[M+H]+,481916,481918,319.1441,24,30.0,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,4
pos,val,5124,POS-C034148,O=C(Cc1cc(-c2ccco2)on1)NCc1c(F)cccc1F,[M+H]+,117283,117285,319.08887,48,20.0,O=C(Cc1cc(-c2ccco2)on1)NCc1c(F)cccc1F,4
pos,val,5125,POS-C034162,O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1,[M+H]+,94908,94910,381.03792,27,20.0,O=C(Cc1ccc(Br)cc1)NC1CCN(c2nsnc2)CC1,4
pos,val,5126,POS-C034163,O=C(Cc1ccc(Br)cc1)NCc1ccc(C2CC2)nc1,[M+H]+,165921,165923,345.0597,11,15.0,O=C(Cc1ccc(Br)cc1)NCc1ccc(C2CC2)nc1,4
pos,val,5127,POS-C034172,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,[M+H]+,528934,528936,349.08689,16,30.0,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,7
pos,val,5128,POS-C034179,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc(F)cc1,[M+H]+,122504,122506,308.08481,12,20.0,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc(F)cc1,4
pos,val,5129,POS-C034185,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,[M+H]+,199817,199819,324.08982,14,20.0,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,7
pos,val,5130,POS-C034192,O=C(Cc1ccc(F)cc1)N1CC(c2nc(-c3ccco3)no2)C1,[M+H]+,159487,159489,328.1092,26,30.0,O=C(Cc1ccc(F)cc1)N1CC(c2nc(-c3ccco3)no2)C1,7
pos,val,5131,POS-C034197,O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1,[M+H]+,331059,331061,427.13316,125,20.0,O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1,6
pos,val,5132,POS-C034198,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1,[M+H]+,533267,533269,388.09481,12,45.0,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1,3
pos,val,5133,POS-C034214,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,[M+H]+,512801,512803,305.12084,64,45.0,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,7
pos,val,5134,POS-C034218,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,[M+H]+,291074,291076,326.17507,41,20.0,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,4
pos,val,5135,POS-C034226,O=C(Cc1ccc2c(c1)CCO2)Nc1cccc2cccnc12,[M+H]+,241517,241519,305.12845,20,60.0,O=C(Cc1ccc2c(c1)CCO2)Nc1cccc2cccnc12,7
pos,val,5136,POS-C034234,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,[M+H]+,199623,199625,340.03315,7,20.0,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,4
pos,val,5137,POS-C034243,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cccc(F)c12,[M+H]+,82174,82176,304.06474,26,30.0,O=C(Cc1cc(Cl)ccc1)Nc1n[nH]c2c1c(F)ccc2,4
pos,val,5138,POS-C034250,O=C(Cc1cccc(O)c1)N1CCC(C(=O)N2CCOCC2)CC1,[M+H]+,231148,231150,333.18088,54,30.0,O=C(Cc1cc(O)ccc1)N1CCC(C(=O)N2CCOCC2)CC1,4
pos,val,5139,POS-C034255,O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12,[M+H]+,246891,246893,319.15534,26,30.0,O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12,7
pos,val,5140,POS-C034272,O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1,[M+H]+,330391,330393,342.16009,16,30.0,O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1,7
pos,val,5141,POS-C034287,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,[M+H]+,527325,527327,442.03725,30,20.0,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,4
pos,val,5142,POS-C034296,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,[M+H]+,461177,461179,317.06875,20,20.0,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,7
pos,val,5143,POS-C034313,O=C(Cc1cccnc1)N1CCCCC1c1nc(C2CC2)no1,[M+H]+,181130,181132,313.1659,16,20.0,O=C(Cc1cccnc1)N1CCCCC1c1nc(C2CC2)no1,4
pos,val,5144,POS-C034316,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,[M+H]+,462047,462049,326.10701,33,45.0,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,7
pos,val,5145,POS-C034321,O=C(Cc1cccs1)N(Cc1ccccc1)Cc1ccccc1,[M+H]+,281069,281071,322.12601,64,20.0,O=C(Cc1cccs1)N(Cc1ccccc1)Cc1ccccc1,4
pos,val,5146,POS-C034326,O=C(Cc1cccs1)N1CCCCC(c2ccc(F)cc2)C1,[M+H]+,216973,216975,318.13224,23,20.0,O=C(Cc1cccs1)N1CCCCC(c2ccc(F)cc2)C1,4
pos,val,5147,POS-C034327,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,[M+H]+,470065,470067,331.15871,16,20.0,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,7
pos,val,5148,POS-C034330,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1,[M+H]+,127794,127796,317.07768,8,30.0,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1,7
pos,val,5149,POS-C034337,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,[M+H]+,516512,516514,330.09069,18,30.0,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,7
pos,val,5150,POS-C034347,O=C(Cc1ccn(CC(F)(F)F)n1)Nc1ncccc1O,[M+H]+,22512,22514,301.09069,7,60.0,O=C(Cc1nn(CC(F)(F)F)cc1)Nc1c(O)cccn1,7
pos,val,5151,POS-C034348,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,[M+H]+,450215,450217,278.12476,22,30.0,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,4
pos,val,5152,POS-C034352,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,[M+H]+,475672,475674,359.15362,10,15.0,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,4
pos,val,5153,POS-C034359,O=C(Cc1ccsc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1,[M+H]+,249445,249447,354.12707,16,20.0,O=C(Cc1cscc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1,4
pos,val,5154,POS-C034377,O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,328837,328839,484.0325,42,60.0,O=C(Cc1csc(-c2cc(Br)ccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4
pos,val,5155,POS-C034386,O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2,[M+H]+,202438,202440,366.10192,18,60.0,O=C(Cc1csc(-c2ncccn2)n1)NCc1cc2c(cc1)NC(=O)C2,4
pos,val,5156,POS-C034405,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,[M+H]+,455922,455924,316.10044,44,20.0,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,4
pos,val,5157,POS-C034406,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,[M+H]+,83415,83417,314.08031,22,60.0,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,7
pos,val,5158,POS-C034414,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1,[M+H]+,477887,477889,350.09577,26,30.0,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,4
pos,val,5159,POS-C034421,O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(N2CCCC2)C1,[M+H]+,322002,322004,383.20777,80,20.0,O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(N2CCCC2)C1,4
pos,val,5160,POS-C034442,O=C(Cn1c(=O)sc2ccccc21)N1CCN(C(=O)C2CC2)CC1,[M+H]+,175962,175964,346.12199,12,20.0,O=C(Cn1c(=O)sc2ccccc21)N1CCN(C(=O)C2CC2)CC1,4
pos,val,5161,POS-C034443,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2,[M+H]+,277428,277430,406.1373,24,60.0,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2,7
pos,val,5162,POS-C034444,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1,[M+H]+,116459,116461,305.08962,9,15.0,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1,7
pos,val,5163,POS-C034454,O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1,[M+H]+,304233,304235,393.11799,54,45.0,O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cc(-c2cscc2)cnc1,4
pos,val,5164,POS-C034458,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,[M+H]+,473154,473156,323.15025,20,60.0,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,4
pos,val,5165,POS-C034462,O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1,[M+H]+,383209,383211,459.13508,150,20.0,O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1,4
pos,val,5166,POS-C034463,O=C(Cn1cc(CC2(O)CCC2)nn1)N1CCC(Cc2ccccc2)CC1,[M+H]+,324150,324152,369.2285,55,60.0,O=C(Cn1cc(CC2(O)CCC2)nn1)N1CCC(Cc2ccccc2)CC1,7
pos,val,5167,POS-C034467,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,[M+H]+,344301,344303,384.22817,14,20.0,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,7
pos,val,5168,POS-C034473,O=C(Cn1ccc2ccccc21)NC1CCC2OCCOC2C1,[M+H]+,224491,224493,315.17032,74,20.0,O=C(Cn1ccc2ccccc21)NC1CCC2OCCOC2C1,7
pos,val,5169,POS-C034484,O=C(Cn1cccc1)N1CCC(Oc2ccc3ccccc3n2)C1,[M+H]+,249244,249246,322.155,19,20.0,O=C(Cn1cccc1)N1CCC(Oc2ccc3ccccc3n2)C1,7
pos,val,5170,POS-C034486,O=C(Cn1cccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1,[M+H]+,214799,214801,322.16624,12,20.0,O=C(Cn1cccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1,7
pos,val,5171,POS-C034500,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,[M+H]+,544697,544699,391.15648,23,20.0,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,4
pos,val,5172,POS-C034513,O=C(Cn1cnc2cc(Cl)ccc2c1=O)NCC1CCCO1,[M+H]+,92153,92155,322.09529,32,60.0,O=C(Cn1cnc2c(ccc(Cl)c2)c1=O)NCC1CCCO1,4
pos,val,5173,POS-C034514,O=C(Cn1cnc2ccccc21)N1CCC(Oc2cnccn2)C1,[M+H]+,168952,168954,324.1455,24,45.0,O=C(Cn1cnc2ccccc21)N1CCC(Oc2cnccn2)C1,7
pos,val,5174,POS-C034515,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,[M+H]+,249414,249416,322.155,124,20.0,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,6
pos,val,5175,POS-C034526,O=C(Cn1cnc2scc(-c3ccccc3Cl)c2c1=O)c1ccccc1,[M+H]+,273694,273696,381.0459,66,60.0,O=C(Cn1cnc2c(c(-c3ccccc3Cl)cs2)c1=O)c1ccccc1,4
pos,val,5176,POS-C034540,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1,[M+H]+,126434,126436,302.12993,23,15.0,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1,7
pos,val,5177,POS-C034544,O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2ccc(Cl)cc2s1,[M+H]+,331154,331156,454.1099,9,20.0,O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2c(cc(Cl)cc2)s1,4
pos,val,5178,POS-C034548,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21,[M+H]+,251701,251703,364.16312,20,45.0,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21,4
pos,val,5179,POS-C034556,O=C(Cn1nc(C2CC2)ccc1=O)NCc1ccc(Cl)cc1,[M+H]+,125638,125640,318.10038,56,20.0,O=C(Cn1nc(C2CC2)ccc1=O)NCc1ccc(Cl)cc1,4
pos,val,5180,POS-C034557,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,[M+H]+,204703,204705,321.1346,36,60.0,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,7
pos,val,5181,POS-C034566,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,289937,289939,370.17613,9,20.0,O=C(Cn1nc2CCCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,7
pos,val,5182,POS-C034569,O=C(Cn1nc2n(c1=O)CCCCC2)NCC(=O)N1CCc2ccccc2C1,[M+H]+,295632,295634,384.20302,87,20.0,O=C(Cn1nc2CCCCCn2c1=O)NCC(=O)N1CCc2ccccc2C1,4
pos,val,5183,POS-C034573,O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F,[M+H]+,243209,243211,439.10462,10,20.0,O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F,4
pos,val,5184,POS-C034591,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,[M+H]+,513461,513463,325.15198,50,20.0,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,7
pos,val,5185,POS-C034603,O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc21,[M+H]+,162747,162749,322.12985,24,20.0,O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc21,4
pos,val,5186,POS-C034605,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,[M+H]+,450937,450939,321.03198,34,20.0,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,4
pos,val,5187,POS-C034606,O=C(Cn1nnnc1-c1ccsc1)N1CCC(Cc2ccccc2)CC1,[M+H]+,257478,257480,368.15396,121,20.0,O=C(Cn1nnnc1-c1cscc1)N1CCC(Cc2ccccc2)CC1,4
pos,val,5188,POS-C034613,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,[M+H]+,299320,299322,373.22342,39,60.0,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,6
pos,val,5189,POS-C034619,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,[M+H]+,89092,89094,347.0502,24,60.0,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,4
pos,val,5190,POS-C034620,O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1,[M+H]+,27286,27288,315.01612,14,30.0,O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1,9
pos,val,5191,POS-C034624,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,[M+H]+,58994,58996,325.02306,101,20.0,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,4
pos,val,5192,POS-C034628,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1,[M+H]+,521566,521568,342.0707,45,30.0,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,7
pos,val,5193,POS-C034631,O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12,[M+H]+,156941,156943,325.06414,20,30.0,O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12,7
pos,val,5194,POS-C034632,O=C(N/N=C/c1cccc(Br)c1)c1ccccn1,[M+H]+,35669,35671,304.008,24,20.0,O=C(N/N=C/c1cccc(Br)c1)c1ccccn1,4
pos,val,5195,POS-C034639,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,[M+H]+,202320,202322,318.13494,48,60.0,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,7
pos,val,5196,POS-C034645,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,[M+H]+,82465,82467,331.04149,33,30.0,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,4
pos,val,5197,POS-C034652,O=C(N1CC(Oc2cccnc2)C1)C1(c2cccs2)CCCC1,[M+H]+,217247,217249,329.13182,27,60.0,O=C(N1CC(Oc2cccnc2)C1)C1(c2cccs2)CCCC1,7
pos,val,5198,POS-C034681,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,[M+H]+,457281,457283,321.0726,31,20.0,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,4
pos,val,5199,POS-C034685,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,[M+H]+,482527,482529,449.0529,9,30.0,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,4
pos,val,5200,POS-C034686,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,[M+H]+,55918,55920,350.97974,36,20.0,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,4
pos,val,5201,POS-C034691,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl,[M+H]+,248064,248066,424.06478,16,20.0,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1c(Cl)c(Cl)ccc1,4
pos,val,5202,POS-C034698,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,[M+H]+,527153,527155,325.08054,7,20.0,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,4
pos,val,5203,POS-C034703,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1,[M+H]+,91115,91117,318.07293,23,60.0,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1,7
pos,val,5204,POS-C034706,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)C1CCCO1,[M+H]+,97916,97918,292.11795,15,15.0,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)C1CCCO1,4
pos,val,5205,POS-C034720,O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1,[M+H]+,259901,259903,339.18155,80,60.0,O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1,5
pos,val,5206,POS-C034725,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,[M+H]+,135254,135256,351.10092,114,20.0,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,4
pos,val,5207,POS-C034726,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,[M+H]+,201831,201833,327.11395,28,60.0,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,4
pos,val,5208,POS-C034730,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,[M+H]+,239905,239907,371.07931,23,60.0,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,7
pos,val,5209,POS-C034733,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1,[M+H]+,304331,304333,392.10634,11,15.0,O=C(NC(Cc1ccccc1)C(=O)O)c1cc2c(cc1)nc(-n1cccc1)s2,4
pos,val,5210,POS-C034746,O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1,[M+H]+,192713,192715,337.15804,23,60.0,O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1,4
pos,val,5211,POS-C034747,O=C(NC(c1ccccc1)c1ccccc1)C1CC1c1ccccc1,[M+H]+,350363,350365,328.16959,11,30.0,O=C(NC(c1ccccc1)c1ccccc1)C1CC1c1ccccc1,7
pos,val,5212,POS-C034752,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,[M+H]+,130504,130506,321.10675,19,20.0,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,7
pos,val,5213,POS-C034753,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2,[M+H]+,505610,505612,252.06889,51,20.0,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,4
pos,val,5214,POS-C034773,O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1,[M+H]+,39849,39851,303.0951,24,20.0,O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1,4
pos,val,5215,POS-C034780,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12,[M+H]+,499271,499273,691.22539,15,60.0,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,3
pos,val,5216,POS-C034781,O=C(NC1(c2ccccc2)CC1)c1occ2c1CCOC2,[M+H]+,169413,169415,284.12812,21,60.0,O=C(NC1(c2ccccc2)CC1)c1c2CCOCc2co1,7
pos,val,5217,POS-C034789,O=C(NC12CCCC1NCC2)c1ncc(Br)cn1,[M+H]+,27287,27289,311.0502,112,20.0,O=C(NC12CCCC1NCC2)c1ncc(Br)cn1,4
pos,val,5218,POS-C034804,O=C(NC1CC1)C(c1ccc(F)cc1)N1CCC(N2CCCC2)C1,[M+H]+,268193,268195,332.21327,18,20.0,O=C(NC1CC1)C(c1ccc(F)cc1)N1CCC(N2CCCC2)C1,7
pos,val,5219,POS-C034812,O=C(NC1CC1)C1CCCN1C(=O)NCc1cnn(Cc2ccccc2)c1,[M+H]+,295447,295449,368.2081,28,20.0,O=C(NC1CC1)C1CCCN1C(=O)NCc1cn(Cc2ccccc2)nc1,4
pos,val,5220,POS-C034814,O=C(NC1CC1)C1CCCN1c1ncc(C(F)(F)F)s1,[M+H]+,26441,26443,306.08824,11,20.0,O=C(NC1CC1)C1CCCN1c1ncc(C(F)(F)F)s1,7
pos,val,5221,POS-C034823,O=C(NC1CC1)C1CN(c2nc(C(F)(F)F)cs2)CCO1,[M+H]+,26415,26417,322.08316,62,60.0,O=C(NC1CC1)C1CN(c2nc(C(F)(F)F)cs2)CCO1,7
pos,val,5222,POS-C034836,O=C(NC1CC1)c1cccc(OCC2CCCN(C(=O)C3CCC3)C2)c1,[M+H]+,324039,324041,357.21727,21,20.0,O=C(NC1CC1)c1cc(OCC2CCCN(C(=O)C3CCC3)C2)ccc1,7
pos,val,5223,POS-C034839,O=C(NC1CC2(C1)CC2(F)F)[C@]12CNC[C@H]1COC2,[M+H]+,48459,48461,273.14091,58,60.0,O=C(NC1CC2(C1)CC2(F)F)[C@]12CNC[C@H]1COC2,7
pos,val,5224,POS-C034840,O=C(NC1CC2(CCOCC2)C1)NC1CC2(CCOCC2)C1,[M+H]+,197028,197030,309.21727,20,60.0,O=C(NC1CC2(CCOCC2)C1)NC1CC2(CCOCC2)C1,4
pos,val,5225,POS-C034851,O=C(NC1CCC(O)CC1)N1CCN(C(=O)c2ccccn2)CC1,[M+H]+,193329,193331,333.19212,13,20.0,O=C(NC1CCC(O)CC1)N1CCN(C(=O)c2ccccn2)CC1,4
pos,val,5226,POS-C034855,O=C(NC1CCC(O)CC1)NC1CCN(C(=O)c2ccco2)CC1,[M+H]+,194641,194643,336.19178,24,60.0,O=C(NC1CCC(O)CC1)NC1CCN(C(=O)c2ccco2)CC1,4
pos,val,5227,POS-C034856,O=C(NC1CCC(O)CC1)c1c(C(F)(F)F)nc2ccccn12,[M+H]+,92534,92536,328.12674,28,20.0,O=C(NC1CCC(O)CC1)c1c(C(F)(F)F)nc2ccccn12,6
pos,val,5228,POS-C034868,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1,[M+H]+,300258,300260,440.16722,12,20.0,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1,7
pos,val,5229,POS-C034869,O=C(NC1CCCC1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,[M+H]+,102004,102006,343.08777,18,20.0,O=C(NC1CCCC1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,4
pos,val,5230,POS-C034871,O=C(NC1CCCC1)N1CCC(c2ccccn2)CC1,[M+H]+,150320,150322,274.19139,150,20.0,O=C(NC1CCCC1)N1CCC(c2ccccn2)CC1,7
pos,val,5231,POS-C034872,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,[M+H]+,229077,229079,326.19754,9,15.0,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,7
pos,val,5232,POS-C034874,O=C(NC1CCCC1)c1cc(I)ccc1Cl,[M+H]+,449453,449455,349.98032,12,20.0,O=C(NC1CCCC1)c1cc(I)ccc1Cl,7
pos,val,5233,POS-C034875,O=C(NC1CCCC1)c1ccc(N2CCCCS2(=O)=O)cc1,[M+H]+,148486,148488,323.14239,90,20.0,O=C(NC1CCCC1)c1ccc(N2CCCCS2(=O)=O)cc1,7
pos,val,5234,POS-C034877,O=C(NC1CCCC1)c1cnc(-c2ccccc2)o1,[M+H]+,93286,93288,257.12845,91,20.0,O=C(NC1CCCC1)c1cnc(-c2ccccc2)o1,7
pos,val,5235,POS-C034883,O=C(NC1CCCCC1)C(O)(c1ccccc1)c1ccccc1,[M+H]+,290941,290943,310.18016,28,20.0,O=C(NC1CCCCC1)C(O)(c1ccccc1)c1ccccc1,4
pos,val,5236,POS-C034891,O=C(NC1CCCCC1)N1CCN(C2CC2)CC1,[M+H]+,79544,79546,252.20704,21,15.0,O=C(NC1CCCCC1)N1CCN(C2CC2)CC1,4
pos,val,5237,POS-C034895,O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1,[M+H]+,129501,129503,305.10513,10,30.0,O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1,4
pos,val,5238,POS-C034897,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,[M+H]+,112624,112626,342.1482,20,30.0,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,4
pos,val,5239,POS-C034907,O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1,[M+H]+,145071,145073,352.15303,33,20.0,O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1,7
pos,val,5240,POS-C034919,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2,[M+H]+,534417,534419,357.17213,39,60.0,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,7
pos,val,5241,POS-C034921,O=C(NC1CCCNC1)OCc1ccccc1,[M+H]+,48784,48786,235.1441,19,30.0,O=C(NC1CCCNC1)OCc1ccccc1,4
pos,val,5242,POS-C034925,O=C(NC1CCCSC1)c1nc(C(F)(F)F)n2ccncc12,[M+H]+,40032,40034,331.08349,9,20.0,O=C(NC1CCCSC1)c1c2cnccn2c(C(F)(F)F)n1,4
pos,val,5243,POS-C034926,O=C(NC1CCCc2[nH]c(=O)ccc21)C1CCCN1,[M+H]+,73436,73438,262.155,26,15.0,O=C(NC1CCCc2c1ccc(=O)[nH]2)C1CCCN1,4
pos,val,5244,POS-C034927,O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1,[M+H]+,309231,309233,373.17713,65,20.0,O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1,4
pos,val,5245,POS-C034939,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2,[M+H]+,539213,539215,372.1718,14,60.0,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,7
pos,val,5246,POS-C034941,O=C(NC1CCN(C(=O)c2ccncc2)C1)c1ccc2ccccc2n1,[M+H]+,278188,278190,347.15025,15,30.0,O=C(NC1CCN(C(=O)c2ccncc2)C1)c1nc2ccccc2cc1,7
pos,val,5247,POS-C034943,O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN1C(=O)c1ccccc1,[M+H]+,339696,339698,396.19178,9,30.0,O=C(NC1CCN(C(=O)c2cocc2)CC1)C1CCCN1C(=O)c1ccccc1,7
pos,val,5248,POS-C034953,O=C(NC1CCN(CC2CC2)CC1)c1ccn(-c2ccc(F)cc2)n1,[M+H]+,261579,261581,343.19287,30,20.0,O=C(NC1CCN(CC2CC2)CC1)c1nn(-c2ccc(F)cc2)cc1,7
pos,val,5249,POS-C034956,O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1,[M+H]+,187459,187461,299.18664,10,15.0,O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1,7
pos,val,5250,POS-C034957,O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1,[M+H]+,349824,349826,425.15073,11,30.0,O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1,4
pos,val,5251,POS-C034977,O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1,[M+H]+,243323,243325,408.1442,20,20.0,O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1,7
pos,val,5252,POS-C034987,O=C(NC1CCOC1c1ccc(Cl)c(F)c1)C1CC1c1c(F)cccc1F,[M+H]+,276116,276118,396.09727,37,60.0,O=C(NC1CCOC1c1cc(F)c(Cl)cc1)C1CC1c1c(F)cccc1F,7
pos,val,5253,POS-C034991,O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1,[M+H]+,183577,183579,316.16557,27,15.0,O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1,9
pos,val,5254,POS-C035001,O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,[M+H]+,192701,192703,337.15804,109,20.0,O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,4
pos,val,5255,POS-C035018,O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1,[M+H]+,85823,85825,323.11142,94,20.0,O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1,7
pos,val,5256,POS-C035023,O=C(NC1CN(c2ccccn2)C1)c1nc2ccccc2s1,[M+H]+,121686,121688,311.09611,18,30.0,O=C(NC1CN(c2ccccn2)C1)c1nc2ccccc2s1,7
pos,val,5257,POS-C035032,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,[M+H]+,458149,458151,349.06585,50,60.0,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,9
pos,val,5258,POS-C035043,O=C(NCC#CCN1CCCC1)c1ccc(-c2ccccc2)cc1,[M+H]+,312960,312962,319.18049,3,30.0,O=C(NCC#CCN1CCCC1)c1ccc(-c2ccccc2)cc1,7
pos,val,5259,POS-C035044,O=C(NCC#CCN1CCCC1)c1ccc(Br)cc1,[M+H]+,94821,94823,321.0597,79,20.0,O=C(NCC#CCN1CCCC1)c1ccc(Br)cc1,7
pos,val,5260,POS-C035073,O=C(NCC(Cc1cccc(F)c1)N1CCNC1=O)C1CC1,[M+H]+,141931,141933,306.16123,36,20.0,O=C(NCC(Cc1cccc(F)c1)N1CCNC1=O)C1CC1,7
pos,val,5261,POS-C035074,O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,[M+H]+,170888,170890,387.14387,4,20.0,O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,5
pos,val,5262,POS-C035090,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1,[M+H]+,303849,303851,409.05462,43,60.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1,4
pos,val,5263,POS-C035091,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1,[M+H]+,348514,348516,359.15542,150,20.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1,4
pos,val,5264,POS-C035093,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,[M+H]+,305355,305357,331.1441,37,15.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,4
pos,val,5265,POS-C035094,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1,[M+H]+,305563,305565,347.12126,26,15.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1,4
pos,val,5266,POS-C035115,O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl,[M+H]+,122866,122868,347.07279,17,15.0,O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl,7
pos,val,5267,POS-C035122,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,[M+H]+,480271,480273,326.1863,150,15.0,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,4
pos,val,5268,POS-C035128,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,[M+H]+,541146,541148,350.2802,61,45.0,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,7
pos,val,5269,POS-C035141,O=C(NCC1(N2CCOCC2)CCCCC1)NC1COc2ccccc2C1,[M+H]+,326376,326378,374.24382,13,20.0,O=C(NCC1(N2CCOCC2)CCCCC1)NC1COc2ccccc2C1,7
pos,val,5270,POS-C035157,O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F,[M+H]+,68356,68358,319.1264,28,20.0,O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F,4
pos,val,5271,POS-C035158,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,[M+H]+,534553,534555,312.15942,22,15.0,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,4
pos,val,5272,POS-C035166,O=C(NCC1(OCCO)CCCC1)c1ccc2c(c1)OCO2,[M+H]+,147595,147597,308.14925,33,60.0,O=C(NCC1(OCCO)CCCC1)c1ccc2c(c1)OCO2,4
pos,val,5273,POS-C035198,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl,[M+H]+,549891,549893,419.24598,89,60.0,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,4
pos,val,5274,POS-C035201,O=C(NCC1C2COCC12)C(c1ccccc1)N1CCCCC1=O,[M+H]+,264040,264042,329.18597,50,60.0,O=C(NCC1C2COCC12)C(c1ccccc1)N1CCCCC1=O,4
pos,val,5275,POS-C035212,O=C(NCC1CC1)C1CCCN(c2ncnc3[nH]ccc23)C1,[M+H]+,146349,146351,300.18189,150,20.0,O=C(NCC1CC1)C1CCCN(c2c3cc[nH]c3ncn2)C1,7
pos,val,5276,POS-C035222,O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1ccncc1Cl,[M+H]+,307885,307887,426.13274,94,20.0,O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1c(Cl)cncc1,4
pos,val,5277,POS-C035223,O=C(NCC1CCCN(CC(=O)N2CCc3sccc3C2)C1)C1CCCN1,[M+H]+,301126,301128,391.21622,46,20.0,O=C(NCC1CCCN(CC(=O)N2CCc3c(ccs3)C2)C1)C1CCCN1,4
pos,val,5278,POS-C035239,O=C(NCC1CCCO1)c1ccc(COc2ccc(Cl)cc2)cc1,[M+H]+,251439,251441,346.12045,21,60.0,O=C(NCC1CCCO1)c1ccc(COc2ccc(Cl)cc2)cc1,7
pos,val,5279,POS-C035258,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,[M+H]+,112817,112819,326.13553,23,45.0,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,7
pos,val,5280,POS-C035269,O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1,[M+H]+,265491,265493,373.16927,25,20.0,O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1,6
pos,val,5281,POS-C035271,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,[M+H]+,519835,519837,317.14306,24,20.0,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,7
pos,val,5282,POS-C035274,O=C(NCC1CCN1Cc1nccs1)c1csc2ccccc12,[M+H]+,168593,168595,344.08858,23,20.0,O=C(NCC1CCN1Cc1nccs1)c1csc2ccccc12,7
pos,val,5283,POS-C035275,O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1,[M+H]+,65252,65254,278.10547,16,20.0,O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1,4
pos,val,5284,POS-C035294,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2n[nH]nc2c1,[M+H]+,348503,348505,528.14649,18,60.0,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1cc2n[nH]nc2cc1,7
pos,val,5285,POS-C035310,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,[M+H]+,482256,482258,306.14885,13,15.0,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,4
pos,val,5286,POS-C035313,O=C(NCCC1(O)CCC1)NCc1cccnn1,[M+H]+,31565,31567,251.15025,55,20.0,O=C(NCCC1(O)CCC1)NCc1nnccc1,4
pos,val,5287,POS-C035316,O=C(NCCC1=CCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1,[M+H]+,368905,368907,405.2285,60,60.0,O=C(NCCC1=CCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1,4
pos,val,5288,POS-C035317,O=C(NCCC1=CCCCC1)c1cccc(C(=O)NCCC2=CCCCC2)c1,[M+H]+,371300,371302,381.25365,65,20.0,O=C(NCCC1=CCCCC1)c1cc(C(=O)NCCC2=CCCCC2)ccc1,7
pos,val,5289,POS-C035325,O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1,[M+H]+,186751,186753,303.17032,26,45.0,O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1,7
pos,val,5290,POS-C035329,O=C(NCCCCc1ccccc1)c1ccc(Br)o1,[M+H]+,91839,91841,322.04372,51,20.0,O=C(NCCCCc1ccccc1)c1ccc(Br)o1,4
pos,val,5291,POS-C035346,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,[M+H]+,457022,457024,307.0911,17,60.0,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,7
pos,val,5292,POS-C035353,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,[M+H]+,476602,476604,329.1972,14,20.0,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,7
pos,val,5293,POS-C035359,O=C(NCCCSc1ccc(F)cc1)Nc1ncccn1,[M+H]+,63859,63861,307.10234,45,20.0,O=C(NCCCSc1ccc(F)cc1)Nc1ncccn1,7
pos,val,5294,POS-C035364,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,[M+H]+,483613,483615,327.18672,39,20.0,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,7
pos,val,5295,POS-C035372,O=C(NCCCc1ccccc1)c1sc2ccccc2c1Cl,[M+H]+,203367,203369,330.07139,67,30.0,O=C(NCCCc1ccccc1)c1sc2ccccc2c1Cl,4
pos,val,5296,POS-C035373,O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1,[M+H]+,383448,383450,425.17722,4,20.0,O=C(NCCCc1c[nH]nc1)c1cc(C#Cc2ccc(F)cc2)c(-c2ccncc2)cc1,4
pos,val,5297,POS-C035377,O=C(NCCCn1ccnc1)c1cc(-c2ccco2)on1,[M+H]+,62075,62077,287.11387,30,30.0,O=C(NCCCn1ccnc1)c1noc(-c2ccco2)c1,23
pos,val,5298,POS-C035379,O=C(NCCCn1ccnc1)c1cccc(Br)c1,[M+H]+,40910,40912,308.0393,18,30.0,O=C(NCCCn1ccnc1)c1cccc(Br)c1,7
pos,val,5299,POS-C035380,O=C(NCCCn1ccnc1)c1ccccc1Br,[M+H]+,40941,40943,308.0393,15,60.0,O=C(NCCCn1ccnc1)c1ccccc1Br,7
pos,val,5300,POS-C035391,O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1,[M+H]+,231706,231708,345.19212,11,15.0,O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1,7
pos,val,5301,POS-C035394,O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F,[M+H]+,224062,224064,348.15404,150,20.0,O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F,4
pos,val,5302,POS-C035418,O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1,[M+H]+,375001,375003,551.14422,10,15.0,O=C(NCCN1CCOCC1)Nc1nc2c(cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2)s1,4
pos,val,5303,POS-C035419,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,[M+H]+,517704,517706,320.1405,63,20.0,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,7
pos,val,5304,POS-C035424,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1,[M+H]+,494053,494055,454.1795,28,60.0,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,7
pos,val,5305,POS-C035426,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,[M+H]+,485003,485005,372.2394,21,60.0,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,7
pos,val,5306,POS-C035462,O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1,[M+H]+,210456,210458,343.11109,94,20.0,O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1,4
pos,val,5307,POS-C035472,O=C(NCC[C@H]1CCCC[C@H]1O)N[C@H]1C[C@@H]1c1ccco1,[M+H]+,152450,152452,293.18597,21,15.0,O=C(NCC[C@H]1CCCC[C@H]1O)N[C@H]1C[C@@H]1c1ccco1,4
pos,val,5308,POS-C035482,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1,[M+H]+,489359,489361,406.16738,73,20.0,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,4
pos,val,5309,POS-C035489,O=C(NCCc1c[nH]c2ccccc12)[C@@H](c1ccccc1)n1cnnn1,[M+H]+,247488,247490,347.16148,72,60.0,O=C(NCCc1c[nH]c2ccccc12)[C@@H](c1ccccc1)n1cnnn1,4
pos,val,5310,POS-C035493,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,[M+H]+,373717,373719,393.17099,4,20.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,4
pos,val,5311,POS-C035504,O=C(NCCc1ccc(-c2cccs2)s1)Nc1ccccc1,[M+H]+,164994,164996,329.07768,39,60.0,O=C(NCCc1ccc(-c2cccs2)s1)Nc1ccccc1,7
pos,val,5312,POS-C035511,O=C(NCCc1ccc(F)cc1)c1cc2c(nn1)CCOC2,[M+H]+,126532,126534,302.12993,21,20.0,O=C(NCCc1ccc(F)cc1)c1cc2c(nn1)CCOC2,7
pos,val,5313,POS-C035513,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,[M+H]+,164397,164399,326.14116,107,20.0,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,7
pos,val,5314,POS-C035519,O=C(NCCc1ccc(O)cc1)c1ccc2nc(C(F)(F)F)[nH]c2c1,[M+H]+,159197,159199,350.11109,146,20.0,O=C(NCCc1ccc(O)cc1)c1cc2c(cc1)nc(C(F)(F)F)[nH]2,4
pos,val,5315,POS-C035541,O=C(NCCc1ccccc1)NCCc1ccccc1,[M+H]+,179644,179646,269.16484,13,60.0,O=C(NCCc1ccccc1)NCCc1ccccc1,7
pos,val,5316,POS-C035549,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1,[M+H]+,252335,252337,309.15975,49,60.0,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1,4
pos,val,5317,POS-C035550,O=C(NCCc1ccccc1)c1cn(-c2cccc(F)c2)nn1,[M+H]+,162006,162008,311.13027,16,20.0,O=C(NCCc1ccccc1)c1cn(-c2cccc(F)c2)nn1,4
pos,val,5318,POS-C035564,O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,[M+H]+,58696,58698,310.05084,14,60.0,O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,7
pos,val,5319,POS-C035574,O=C(NCCc1cnc2c(Cl)cnn2c1)N1CC(C2CCCCC2)C1,[M+H]+,230205,230207,362.17421,90,30.0,O=C(NCCc1cn2ncc(Cl)c2nc1)N1CC(C2CCCCC2)C1,4
pos,val,5320,POS-C035576,O=C(NCCc1cnccn1)NC1CCC(O)CC1,[M+H]+,51483,51485,265.1659,23,20.0,O=C(NCCc1nccnc1)NC1CCC(O)CC1,4
pos,val,5321,POS-C035583,O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)cc1,[M+H]+,239346,239348,395.08357,39,20.0,O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)cc1,4
pos,val,5322,POS-C035584,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,[M+H]+,515650,515652,349.02306,14,20.0,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,7
pos,val,5323,POS-C035598,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,[M+H]+,208131,208133,348.15673,112,20.0,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,4
pos,val,5324,POS-C035604,O=C(NCCc1nnc2n1CCC2)C1CCOc2ccccc21,[M+H]+,180985,180987,313.1659,38,20.0,O=C(NCCc1nnc2CCCn21)C1CCOc2ccccc21,4
pos,val,5325,POS-C035609,O=C(NCCn1cc(-c2ccco2)cn1)c1cc2ccccc2o1,[M+H]+,202121,202123,322.11862,13,60.0,O=C(NCCn1cc(-c2ccco2)cn1)c1cc2ccccc2o1,7
pos,val,5326,POS-C035612,O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1,[M+H]+,132220,132222,328.12266,16,60.0,O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1,7
pos,val,5327,POS-C035620,O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1,[M+H]+,85424,85426,333.05714,12,15.0,O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1,7
pos,val,5328,POS-C035625,O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1,[M+H]+,341102,341104,379.21285,41,60.0,O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1,4
pos,val,5329,POS-C035633,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1,[M+H]+,125611,125613,318.10038,17,30.0,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1,7
pos,val,5330,POS-C035636,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1,[M+H]+,285074,285076,384.13764,10,20.0,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1,7
pos,val,5331,POS-C035645,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,[M+H]+,61064,61066,330.08824,109,20.0,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,7
pos,val,5332,POS-C035651,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,[M+H]+,348050,348052,448.11709,36,20.0,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,4
pos,val,5333,POS-C035656,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1cc(-c2ccccc2)on1,[M+H]+,355336,355338,432.21425,15,60.0,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1cc(-c2ccccc2)on1,7
pos,val,5334,POS-C035664,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1,[M+H]+,461145,461147,382.01783,150,20.0,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,4
pos,val,5335,POS-C035669,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1,[M+H]+,295639,295641,384.20302,63,60.0,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1,4
pos,val,5336,POS-C035670,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1,[M+H]+,343314,343316,381.2285,150,20.0,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCC2)ncc1,4
pos,val,5337,POS-C035673,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,[M+H]+,244951,244953,436.07284,29,20.0,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,9
pos,val,5338,POS-C035678,O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccco1,[M+H]+,82332,82334,303.0531,24,20.0,O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccco1,7
pos,val,5339,POS-C035680,O=C(NCc1cc(-c2ccccc2)on1)c1ccc2c(c1)OCO2,[M+H]+,200426,200428,323.10263,46,20.0,O=C(NCc1cc(-c2ccccc2)on1)c1ccc2c(c1)OCO2,4
pos,val,5340,POS-C035684,O=C(NCc1cc(-c2ccsc2)cs1)C1CCOCC1,[M+H]+,97741,97743,308.07735,51,20.0,O=C(NCc1cc(-c2cscc2)cs1)C1CCOCC1,4
pos,val,5341,POS-C035687,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1,[M+H]+,512466,512468,268.10805,16,20.0,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,4
pos,val,5342,POS-C035693,O=C(NCc1ccc(-c2ccco2)nc1)c1ccccc1Cl,[M+H]+,157326,157328,313.07383,71,20.0,O=C(NCc1ccc(-c2ccco2)nc1)c1ccccc1Cl,7
pos,val,5343,POS-C035694,O=C(NCc1ccc(-c2ccco2)o1)c1ccccc1Cl,[M+H]+,117244,117246,302.05785,55,20.0,O=C(NCc1ccc(-c2ccco2)o1)c1ccccc1Cl,4
pos,val,5344,POS-C035701,O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2,[M+H]+,348212,348214,387.13393,36,20.0,O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2,4
pos,val,5345,POS-C035712,O=C(NCc1ccc(Cl)cc1)N1CC(Cn2ccnn2)C1,[M+H]+,65423,65425,306.11161,43,60.0,O=C(NCc1ccc(Cl)cc1)N1CC(Cn2ccnn2)C1,7
pos,val,5346,POS-C035719,O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,[M+H]+,284070,284072,390.13791,41,20.0,O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,4
pos,val,5347,POS-C035724,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1,[M+H]+,212527,212529,347.1157,95,20.0,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1,7
pos,val,5348,POS-C035729,O=C(NCc1ccc(Cn2ccccc2=O)cc1)N1CCN2CCCCC2C1,[M+H]+,343283,343285,381.2285,71,20.0,O=C(NCc1ccc(Cn2ccccc2=O)cc1)N1CCN2CCCCC2C1,7
pos,val,5349,POS-C035740,O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1,[M+H]+,174920,174922,315.16156,17,45.0,O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1,7
pos,val,5350,POS-C035767,O=C(NCc1ccc2c(c1)CNC2)NC1CCCCC1,[M+H]+,150300,150302,274.19139,31,20.0,O=C(NCc1cc2c(cc1)CNC2)NC1CCCCC1,4
pos,val,5351,POS-C035770,O=C(NCc1ccc2c(c1)OCO2)C1(c2cccs2)CCCC1,[M+H]+,215523,215525,330.11584,19,20.0,O=C(NCc1ccc2c(c1)OCO2)C1(c2cccs2)CCCC1,7
pos,val,5352,POS-C035775,O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2nccn2)CC1,[M+H]+,140289,140291,330.15607,28,60.0,O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2nccn2)CC1,4
pos,val,5353,POS-C035783,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,[M+H]+,543946,543948,371.24415,20,20.0,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,7
pos,val,5354,POS-C035809,O=C(NCc1cccc2cc[nH]c12)N1CCC2(C1)OCc1ccccc12,[M+H]+,310997,310999,348.17065,56,20.0,O=C(NCc1c2[nH]ccc2ccc1)N1CCC2(C1)OCc1ccccc12,4
pos,val,5355,POS-C035814,O=C(NCc1cccc2ccccc12)NCC1CN(c2ccccc2)C(=O)O1,[M+H]+,332780,332782,376.16557,27,20.0,O=C(NCc1cccc2ccccc12)NCC1CN(c2ccccc2)C(=O)O1,4
pos,val,5356,POS-C035817,O=C(NCc1ccccc1)C(Cc1ccccc1)n1cccc1,[M+H]+,282114,282116,305.16484,36,60.0,O=C(NCc1ccccc1)C(Cc1ccccc1)n1cccc1,4
pos,val,5357,POS-C035818,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,[M+H]+,527219,527221,356.02807,52,45.0,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,9
pos,val,5358,POS-C035821,O=C(NCc1ccccc1)C1CCOc2ccccc21,[M+H]+,169396,169398,268.1332,34,30.0,O=C(NCc1ccccc1)C1CCOc2ccccc21,7
pos,val,5359,POS-C035824,O=C(NCc1ccccc1)N1CCC(Oc2ncccc2Cl)CC1,[M+H]+,216104,216106,346.13168,22,60.0,O=C(NCc1ccccc1)N1CCC(Oc2ncccc2Cl)CC1,4
pos,val,5360,POS-C035826,O=C(NCc1ccccc1)N1CCOc2ccccc2C1,[M+H]+,171388,171390,283.1441,20,30.0,O=C(NCc1ccccc1)N1CCOc2ccccc2C1,7
pos,val,5361,POS-C035839,O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1,[M+H]+,90465,90467,270.1237,40,20.0,O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1,4
pos,val,5362,POS-C035844,O=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1,[M+H]+,118763,118765,313.08506,6,60.0,O=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1,7
pos,val,5363,POS-C035851,O=C(NCc1ccccc1Cl)C(c1ccccc1)c1ccccc1,[M+H]+,304955,304957,336.11497,40,30.0,O=C(NCc1ccccc1Cl)C(c1ccccc1)c1ccccc1,7
pos,val,5364,POS-C035860,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,[M+H]+,213752,213754,326.14992,69,20.0,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,7
pos,val,5365,POS-C035863,O=C(NCc1ccccn1)c1[nH]ncc1I,[M+H]+,9205,9207,328.98938,125,20.0,O=C(NCc1ccccn1)c1c(I)cn[nH]1,12
pos,val,5366,POS-C035866,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,[M+H]+,240939,240941,402.06737,38,60.0,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,7
pos,val,5367,POS-C035886,O=C(NCc1cccnc1OCC(F)(F)F)N1CCCC(O)C1,[M+H]+,71136,71138,334.1373,17,20.0,O=C(NCc1c(OCC(F)(F)F)nccc1)N1CCCC(O)C1,7
pos,val,5368,POS-C035911,O=C(NCc1cccs1)N1CCCC(Oc2ccncn2)C1,[M+H]+,100347,100349,319.12232,51,20.0,O=C(NCc1cccs1)N1CCCC(Oc2ccncn2)C1,4
pos,val,5369,POS-C035920,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,[M+H]+,457276,457278,321.0726,19,15.0,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,4
pos,val,5370,POS-C035931,O=C(NCc1ccnc(-n2ccnc2)c1)NCC1CCN(CC(F)(F)F)C1,[M+H]+,182525,182527,383.18017,28,45.0,O=C(NCc1cc(-n2ccnc2)ncc1)NCC1CCN(CC(F)(F)F)C1,7
pos,val,5371,POS-C035937,O=C(NCc1ccncc1)N1CCC(c2nc3c(s2)CCCC3)CC1,[M+H]+,265831,265833,357.17436,76,60.0,O=C(NCc1ccncc1)N1CCC(c2nc3c(CCCC3)s2)CC1,4
pos,val,5372,POS-C035939,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1,[M+H]+,260519,260521,403.14345,86,45.0,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1,4
pos,val,5373,POS-C035947,O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,[M+H]+,119416,119418,328.07504,19,60.0,O=C(NCc1cscc1)c1cc(-c2cc3c(cc2)OCO3)n[nH]1,4
pos,val,5374,POS-C035949,O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(CCOC2)C1,[M+H]+,184623,184625,328.1768,20,30.0,O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(CCOC2)C1,7
pos,val,5375,POS-C035966,O=C(NCc1cnn(Cc2ccccc2)c1)N1CCOCC2(CC2)C1,[M+H]+,265091,265093,341.1972,101,20.0,O=C(NCc1cn(Cc2ccccc2)nc1)N1CCOCC2(CC2)C1,7
pos,val,5376,POS-C035973,O=C(NCc1csc(-c2ccccc2)n1)NC1CCCC2OCCC12,[M+H]+,261886,261888,358.15837,23,20.0,O=C(NCc1csc(-c2ccccc2)n1)NC1CCCC2OCCC12,7
pos,val,5377,POS-C035977,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,[M+H]+,519184,519186,301.1659,20,15.0,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,4
pos,val,5378,POS-C035978,O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1,[M+H]+,219718,219720,353.17205,14,20.0,O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1,4
pos,val,5379,POS-C035980,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,[M+H]+,450219,450221,278.12476,27,60.0,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,4
pos,val,5380,POS-C035990,O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1,[M+H]+,105447,105449,316.16312,68,20.0,O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1,7
pos,val,5381,POS-C035991,O=C(NCc1nccc(N2CCCC2)n1)c1cccc(Cl)c1,[M+H]+,129771,129773,317.11636,12,60.0,O=C(NCc1nccc(N2CCCC2)n1)c1cccc(Cl)c1,7
pos,val,5382,POS-C035992,O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1,[M+H]+,101163,101165,303.12741,29,45.0,O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1,7
pos,val,5383,POS-C035993,O=C(NCc1nccc(N2CCOCC2)n1)c1ccccc1Cl,[M+H]+,129895,129897,333.11128,36,60.0,O=C(NCc1nccc(N2CCOCC2)n1)c1ccccc1Cl,7
pos,val,5384,POS-C035998,O=C(NCc1nccnc1-c1cccs1)NC1CCOCC1,[M+H]+,100450,100452,319.12232,85,20.0,O=C(NCc1nccnc1-c1cccs1)NC1CCOCC1,4
pos,val,5385,POS-C036012,O=C(NCc1nn[nH]n1)c1ccn(-c2ccccc2)n1,[M+H]+,22921,22923,270.10978,150,20.0,O=C(NCc1n[nH]nn1)c1nn(-c2ccccc2)cc1,4
pos,val,5386,POS-C036016,O=C(NCc1nnc2n1CCCC2)C1NCCOc2ccccc21,[M+H]+,184657,184659,328.1768,29,30.0,O=C(NCc1nnc2CCCCn21)C1NCCOc2ccccc21,7
pos,val,5387,POS-C036022,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,[M+H]+,521632,521634,338.10478,35,20.0,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,4
pos,val,5388,POS-C036025,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,[M+H]+,98507,98509,320.12726,28,20.0,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,7
pos,val,5389,POS-C036028,O=C(NCc1noc2c1CCCC2)N1CCOC(CCc2ccccc2)C1,[M+H]+,322959,322961,370.21252,31,30.0,O=C(NCc1noc2c1CCCC2)N1CCOC(CCc2ccccc2)C1,7
pos,val,5390,POS-C036030,O=C(NCc1oc2ccc(Cl)cc2c1-c1ccccc1)C1CCOC1,[M+H]+,277285,277287,356.1048,17,15.0,O=C(NCc1c(-c2ccccc2)c2c(ccc(Cl)c2)o1)C1CCOC1,4
pos,val,5391,POS-C036057,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1,[M+H]+,171636,171638,315.13393,53,60.0,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1,4
pos,val,5392,POS-C036064,O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1,[M+H]+,170639,170641,349.14706,10,20.0,O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1,4
pos,val,5393,POS-C036069,O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,[M+H]+,279563,279565,566.03943,50,60.0,O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1,7
pos,val,5394,POS-C036072,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,[M+H]+,482388,482390,375.15148,30,20.0,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,7
pos,val,5395,POS-C036073,O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O,[M+H]+,90737,90739,286.11862,44,60.0,O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O,4
pos,val,5396,POS-C036082,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,[M+H]+,15560,15562,308.0354,62,20.0,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,4
pos,val,5397,POS-C036084,O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1,[M+H]+,108712,108714,324.13764,54,20.0,O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1,4
pos,val,5398,POS-C036086,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F,[M+H]+,494312,494314,463.20613,7,20.0,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,7
pos,val,5399,POS-C036089,O=C(NS(=O)(=O)c1sccc1Cl)C1CCC2CCCCC2C1,[M+H]+,105341,105343,362.06459,25,20.0,O=C(NS(=O)(=O)c1c(Cl)ccs1)C1CCC2CCCCC2C1,4
pos,val,5400,POS-C036109,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,[M+H]+,353202,353204,458.14772,45,20.0,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2c(ccc(Cl)c2)[nH]1,7
pos,val,5401,POS-C036114,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12,[M+H]+,516862,516864,269.12845,35,60.0,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,7
pos,val,5402,POS-C036118,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2,[M+H]+,476415,476417,329.1972,37,20.0,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,4
pos,val,5403,POS-C036119,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1,[M+H]+,265045,265047,341.1972,10,20.0,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc(C2CCC2)cc1,7
pos,val,5404,POS-C036125,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1,[M+H]+,479383,479385,386.13783,150,20.0,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,7
pos,val,5405,POS-C036127,O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12,[M+H]+,99963,99965,271.15534,46,60.0,O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12,5
pos,val,5406,POS-C036129,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21,[M+H]+,464627,464629,289.20229,92,30.0,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc12,4
pos,val,5407,POS-C036130,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F,[M+H]+,126189,126191,356.12165,40,20.0,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc2c(cc1)n(CC(F)(F)F)c(=O)[nH]2,4
pos,val,5408,POS-C036143,O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1,[M+H]+,218779,218781,325.1659,21,20.0,O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1,7
pos,val,5409,POS-C036144,O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12,[M+H]+,283441,283443,381.15573,20,20.0,O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12,7
pos,val,5410,POS-C036164,O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl,[M+H]+,155817,155819,455.9125,7,20.0,O=C(Nc1c(Br)scc1S(=O)(=O)c1ccccc1)c1ccccc1Cl,4
pos,val,5411,POS-C036184,O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1,[M+H]+,71187,71189,330.15362,39,60.0,O=C(Nc1ncnc(C(F)(F)F)c1)N1CCN(C2CCC2)CC1,7
pos,val,5412,POS-C036190,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,[M+H]+,63954,63956,258.1237,12,20.0,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,7
pos,val,5413,POS-C036195,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccs1,[M+H]+,89300,89302,323.06155,71,20.0,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccs1,7
pos,val,5414,POS-C036197,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)N1CCN2CCOCC2C1,[M+H]+,268147,268149,396.16846,71,20.0,O=C(Nc1c(OCC2CCCO2)ccc(Cl)c1)N1CCN2CCOCC2C1,7
pos,val,5415,POS-C036207,O=C(Nc1cc(F)ccc1F)N1CCCC(c2nc(C3CC3)no2)C1,[M+H]+,170641,170643,349.14706,111,20.0,O=C(Nc1c(F)ccc(F)c1)N1CCCC(c2nc(C3CC3)no2)C1,4
pos,val,5416,POS-C036226,O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F,[M+H]+,238950,238952,333.11462,69,20.0,O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F,4
pos,val,5417,POS-C036234,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1,[M+H]+,249253,249255,322.155,75,20.0,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1,4
pos,val,5418,POS-C036250,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1,[M+H]+,356112,356114,407.20777,47,20.0,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1,7
pos,val,5419,POS-C036252,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,[M+H]+,540571,540573,329.22235,30,60.0,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,7
pos,val,5420,POS-C036254,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1,[M+H]+,295630,295632,384.20302,37,20.0,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1,7
pos,val,5421,POS-C036259,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,[M+H]+,550283,550285,533.14649,3,20.0,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,4
pos,val,5422,POS-C036266,O=C(Nc1ccc(C2CCC2)cn1)N1CCC(O)(C(F)(F)F)CC1,[M+H]+,141631,141633,344.15804,5,45.0,O=C(Nc1ncc(C2CCC2)cc1)N1CCC(O)(C(F)(F)F)CC1,7
pos,val,5423,POS-C036274,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,[M+H]+,487236,487238,501.07435,4,15.0,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,4
pos,val,5424,POS-C036277,O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(F)(F)F,[M+H]+,80122,80124,342.02517,32,20.0,O=C(Nc1cc(-c2nc3c(cccn3)o2)c(Cl)cc1)C(F)(F)F,5
pos,val,5425,POS-C036283,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1,[M+H]+,101880,101882,344.09271,30,20.0,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1,4
pos,val,5426,POS-C036285,O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12,[M+H]+,276172,276174,401.07212,52,30.0,O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12,4
pos,val,5427,POS-C036287,O=C(Nc1ccc(Cl)c2ncsc12)c1ccc2c(c1)OCCO2,[M+H]+,116365,116367,347.02517,14,60.0,O=C(Nc1ccc(Cl)c2ncsc12)c1ccc2c(c1)OCCO2,7
pos,val,5428,POS-C036298,O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1,[M+H]+,212538,212540,347.1157,25,30.0,O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1,7
pos,val,5429,POS-C036300,O=C(Nc1ccc(Cl)cc1)OCCSc1nc2ccccc2o1,[M+H]+,118610,118612,349.04082,86,30.0,O=C(Nc1ccc(Cl)cc1)OCCSc1nc2ccccc2o1,4
pos,val,5430,POS-C036307,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1,[M+H]+,101979,101981,311.1157,21,60.0,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1,7
pos,val,5431,POS-C036314,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,[M+H]+,55978,55980,347.01381,26,20.0,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,4
pos,val,5432,POS-C036316,O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1,[M+H]+,82548,82550,326.0911,18,20.0,O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1,4
pos,val,5433,POS-C036327,O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1,[M+H]+,115435,115437,337.0707,19,20.0,O=C(Nc1c(F)cc(F)cc1)c1nn(-c2cc(F)c(F)cc2)cn1,4
pos,val,5434,POS-C036332,O=C(Nc1ccc(N2CCCC2)nc1)NC1CC(=O)N(c2ccccc2)C1,[M+H]+,290487,290489,366.19245,150,20.0,O=C(Nc1cnc(N2CCCC2)cc1)NC1CC(=O)N(c2ccccc2)C1,7
pos,val,5435,POS-C036341,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,[M+H]+,274807,274809,330.1237,38,60.0,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,5
pos,val,5436,POS-C036346,O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccc(Cl)c1,[M+H]+,302747,302749,428.06303,11,30.0,O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccc(Cl)c1,4
pos,val,5437,POS-C036351,O=C(Nc1ccc(O)cc1)c1ccccc1O,[M+H]+,37541,37543,230.08117,61,20.0,O=C(Nc1ccc(O)cc1)c1ccccc1O,4
pos,val,5438,POS-C036352,O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1,[M+H]+,276985,276987,320.12812,19,60.0,O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1,4
pos,val,5439,POS-C036362,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,[M+H]+,325962,325964,399.2503,42,20.0,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,7
pos,val,5440,POS-C036363,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,[M+H]+,238547,238549,625.82782,8,20.0,O=C(Nc1cc(Cl)c(Oc2ccc(Cl)cc2)cc1)c1c(O)c(I)cc(I)c1,0
pos,val,5441,POS-C036383,O=C(Nc1ccc2[nH]nc(NC(=O)C3CCn4ccnc4C3)c2c1)C1CCn2ccnc2C1,[M+H]+,354113,354115,445.2095,5,15.0,O=C(Nc1cc2c(cc1)[nH]nc2NC(=O)C1CCn2ccnc2C1)C1CCn2ccnc2C1,0
pos,val,5442,POS-C036388,O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CC2CC1C1CCCC21,[M+H]+,294768,294770,340.20195,106,30.0,O=C(Nc1cc2c(cc1)CCNC2=O)NC1CC2CC1C1CCCC21,4
pos,val,5443,POS-C036393,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)NC1CCCCC1,[M+H]+,342159,342161,414.18459,28,30.0,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)NC1CCCCC1,7
pos,val,5444,POS-C036394,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1,[M+H]+,259221,259223,391.11446,9,60.0,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1,7
pos,val,5445,POS-C036395,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1,[M+H]+,363746,363748,371.1754,14,20.0,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1,7
pos,val,5446,POS-C036401,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,[M+H]+,528302,528304,389.04953,28,20.0,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,7
pos,val,5447,POS-C036402,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,[M+H]+,306642,306644,389.14714,142,20.0,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,7
pos,val,5448,POS-C036406,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1,[M+H]+,274643,274645,367.0911,18,30.0,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1,7
pos,val,5449,POS-C036407,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1,[M+H]+,210029,210031,327.11617,110,20.0,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1,4
pos,val,5450,POS-C036409,O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1,[M+H]+,211095,211097,375.10092,21,15.0,O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1,4
pos,val,5451,POS-C036415,O=C(Nc1ccc2c(c1)OCCO2)c1ncnc2c1CCCC2,[M+H]+,167783,167785,312.13427,150,20.0,O=C(Nc1ccc2c(c1)OCCO2)c1ncnc2c1CCCC2,4
pos,val,5452,POS-C036419,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,[M+H]+,469460,469462,329.16082,36,60.0,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,7
pos,val,5453,POS-C036428,O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1,[M+H]+,239580,239582,315.12404,46,20.0,O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1,7
pos,val,5454,POS-C036434,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1,[M+H]+,486264,486266,389.17205,14,20.0,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,5
pos,val,5455,POS-C036439,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1,[M+H]+,516352,516354,330.09069,92,60.0,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,7
pos,val,5456,POS-C036444,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,[M+H]+,523293,523295,308.15059,8,45.0,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,6
pos,val,5457,POS-C036448,O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1,[M+H]+,410093,410095,662.15249,10,60.0,O=C(Nc1cccc(-c2nc(-c3c(Cl)cc(NC(=O)c4cnccc4)cc3)no2)c1)Nc1cc(C(F)(F)F)c(NC(=O)C2CC2)cc1,4
pos,val,5458,POS-C036451,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc2ccccc2o1,[M+H]+,116691,116693,306.09855,38,20.0,O=C(Nc1cccc(-c2n[nH]nn2)c1)c1cc2ccccc2o1,7
pos,val,5459,POS-C036461,O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1,[M+H]+,313883,313885,411.14854,26,60.0,O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1,7
pos,val,5460,POS-C036464,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1,[M+H]+,305081,305083,482.08144,9,20.0,O=C(Nc1cccc(C(F)(F)F)c1)Nc1c(-c2cscc2)ccc(S(=O)(=O)NC2CC2)c1,4
pos,val,5461,POS-C036475,O=C(Nc1cccc(Cl)c1)NC1CCNCC1,[M+H]+,28885,28887,254.10547,42,20.0,O=C(Nc1cc(Cl)ccc1)NC1CCNCC1,4
pos,val,5462,POS-C036479,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1,[M+H]+,242777,242779,341.10513,29,60.0,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1,7
pos,val,5463,POS-C036485,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,[M+H]+,391769,391771,467.219,150,20.0,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,4
pos,val,5464,POS-C036502,O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC(c2nnc3ccccn23)C1,[M+H]+,245303,245305,406.14853,10,60.0,O=C(Nc1cc(OC(F)(F)F)ccc1)N1CCCC(c2nnc3ccccn23)C1,6
pos,val,5465,POS-C036505,O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1,[M+H]+,277960,277962,335.13902,96,20.0,O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1,7
pos,val,5466,POS-C036510,O=C(Nc1cccc2c1CCCC2)c1ccc(Br)cc1,[M+H]+,163204,163206,330.0488,18,45.0,O=C(Nc1cccc2c1CCCC2)c1ccc(Br)cc1,4
pos,val,5467,POS-C036515,O=C(Nc1cccc2cccnc12)c1cncc(Br)c1,[M+H]+,80879,80881,328.008,43,30.0,O=C(Nc1cccc2cccnc12)c1cncc(Br)c1,4
pos,val,5468,POS-C036519,O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1,[M+H]+,240558,240560,330.13494,14,20.0,O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1,7
pos,val,5469,POS-C036520,O=C(Nc1cccc2ncccc12)c1ccccc1Br,[M+H]+,116147,116149,327.01275,18,45.0,O=C(Nc1cccc2ncccc12)c1ccccc1Br,7
pos,val,5470,POS-C036521,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,[M+H]+,198335,198337,350.08031,19,45.0,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,7
pos,val,5471,POS-C036527,O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1,[M+H]+,139130,139132,318.14483,18,20.0,O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1,9
pos,val,5472,POS-C036532,O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1,[M+H]+,166790,166792,301.13468,105,20.0,O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1,4
pos,val,5473,POS-C036533,O=C(Nc1ccccc1)N1CCOCC1c1ccccc1,[M+H]+,171376,171378,283.1441,28,20.0,O=C(Nc1ccccc1)N1CCOCC1c1ccccc1,7
pos,val,5474,POS-C036534,O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1,[M+H]+,289790,289792,354.18122,19,15.0,O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1,4
pos,val,5475,POS-C036535,O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1,[M+H]+,384146,384148,429.18088,30,60.0,O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1,6
pos,val,5476,POS-C036536,O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,[M+H]+,369699,369701,436.23432,31,60.0,O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,7
pos,val,5477,POS-C036537,O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1,[M+H]+,158206,158208,336.09136,150,20.0,O=C(Nc1ccccc1)Nc1cc2c(cc1)nc(-c1cscn1)[nH]2,7
pos,val,5478,POS-C036538,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,[M+H]+,217479,217481,313.15467,16,30.0,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,7
pos,val,5479,POS-C036543,O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1,[M+H]+,221229,221231,328.16557,58,20.0,O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1,7
pos,val,5480,POS-C036545,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,[M+H]+,248260,248262,343.12078,90,20.0,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,4
pos,val,5481,POS-C036553,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,[M+H]+,515518,515520,332.01427,13,45.0,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,4
pos,val,5482,POS-C036556,O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1,[M+H]+,391189,391191,469.16927,19,60.0,O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1cc2ccccc2cc1,7
pos,val,5483,POS-C036558,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,[M+H]+,538842,538844,320.17574,52,20.0,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,7
pos,val,5484,POS-C036564,O=C(Nc1ccccc1Br)c1cc2c(nn1)CCCC2,[M+H]+,86562,86564,332.0393,50,45.0,O=C(Nc1ccccc1Br)c1cc2c(nn1)CCCC2,4
pos,val,5485,POS-C036565,O=C(Nc1ccccc1Br)c1cccc2ccccc12,[M+H]+,156327,156329,326.0175,41,20.0,O=C(Nc1ccccc1Br)c1cccc2ccccc12,4
pos,val,5486,POS-C036572,O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,[M+H]+,332794,332796,408.13764,85,20.0,O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,4
pos,val,5487,POS-C036596,O=C(Nc1ccccc1F)NC1CCN(C2CCOCC2)C1,[M+H]+,148020,148022,308.17688,41,60.0,O=C(Nc1ccccc1F)NC1CCN(C2CCOCC2)C1,7
pos,val,5488,POS-C036600,O=C(Nc1ccccc1N1CCCC1)NC1C2CCOC2C12CCC2,[M+H]+,297878,297880,342.2176,36,20.0,O=C(Nc1ccccc1N1CCCC1)NC1C2CCOC2C12CCC2,7
pos,val,5489,POS-C036602,O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1,[M+H]+,293643,293645,381.20335,7,20.0,O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1,7
pos,val,5490,POS-C036613,O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1,[M+H]+,205565,205567,366.06583,47,20.0,O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1,4
pos,val,5491,POS-C036614,O=C(Nc1ccccc1OCc1ccccc1)c1cccs1,[M+H]+,202632,202634,310.08963,20,20.0,O=C(Nc1ccccc1OCc1ccccc1)c1cccs1,7
pos,val,5492,POS-C036615,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,[M+H]+,324278,324280,385.22342,50,60.0,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,7
pos,val,5493,POS-C036626,O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,[M+H]+,364432,364434,457.18459,9,30.0,O=C(Nc1cnccc1)N1CCC(Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,7
pos,val,5494,POS-C036635,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,[M+H]+,175943,175945,346.12199,61,20.0,O=C(Nc1cnccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1,7
pos,val,5495,POS-C036642,O=C(Nc1cccnn1)N1CCCCc2ccccc21,[M+H]+,93985,93987,269.13969,29,60.0,O=C(Nc1nnccc1)N1CCCCc2ccccc21,7
pos,val,5496,POS-C036653,O=C(Nc1ccn(CC(F)F)n1)N1CCc2cc(F)ccc2C1,[M+H]+,89866,89868,325.12707,9,20.0,O=C(Nc1nn(CC(F)F)cc1)N1CCc2c(ccc(F)c2)C1,7
pos,val,5497,POS-C036656,O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,[M+H]+,198388,198390,398.09224,6,30.0,O=C(Nc1nn(Cc2c(C(F)(F)F)cc(O)cc2)cc1)c1c(F)cccc1F,14
pos,val,5498,POS-C036657,O=C(Nc1ccn(Cc2ccccc2)n1)c1noc2c1CCCCC2,[M+H]+,253844,253846,337.1659,9,60.0,O=C(Nc1nn(Cc2ccccc2)cc1)c1noc2c1CCCCC2,7
pos,val,5499,POS-C036663,O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1,[M+H]+,119631,119633,320.12543,14,20.0,O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1,7
pos,val,5500,POS-C036664,O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,[M+H]+,328208,328210,390.10038,83,20.0,O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,7
pos,val,5501,POS-C036679,O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12,[M+H]+,120882,120884,344.09758,57,60.0,O=C(Nc1c(F)cncc1)C1CCCN1c1c2ccsc2ncn1,4
pos,val,5502,POS-C036683,O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1,[M+H]+,200480,200482,303.12404,81,20.0,O=C(Nc1c(-c2ccccc2)[nH]nc1)c1cc2c(cc1)[nH]cc2,4
pos,val,5503,POS-C036688,O=C(Nc1cn[nH]c1-c1nccs1)C1CCN(CC(F)F)CC1,[M+H]+,68177,68179,342.11946,56,20.0,O=C(Nc1c(-c2nccs2)[nH]nc1)C1CCN(CC(F)F)CC1,7
pos,val,5504,POS-C036702,O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1,[M+H]+,271531,271533,373.23465,59,45.0,O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1,7
pos,val,5505,POS-C036703,O=C(Nc1cnc(N2CCNCC2)nc1)C1CCCO1,[M+H]+,50554,50556,278.16115,64,20.0,O=C(Nc1cnc(N2CCNCC2)nc1)C1CCCO1,7
pos,val,5506,POS-C036709,O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1,[M+H]+,115745,115747,317.02429,34,60.0,O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1,4
pos,val,5507,POS-C036710,O=C(Nc1cnc2ccccc2c1)c1ccc2nccn2c1,[M+H]+,157005,157007,289.10839,31,20.0,O=C(Nc1cc2ccccc2nc1)c1cn2ccnc2cc1,6
pos,val,5508,POS-C036716,O=C(Nc1cnn(-c2ncccc2F)c1)C1(F)CCC1,[M+H]+,37984,37986,279.10519,97,60.0,O=C(Nc1cn(-c2c(F)cccn2)nc1)C1(F)CCC1,4
pos,val,5509,POS-C036726,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc(Cl)s1,[M+H]+,41235,41237,312.0568,32,20.0,O=C(Nc1cn(CC2CCCO2)nc1)c1ccc(Cl)s1,7
pos,val,5510,POS-C036738,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F,[M+H]+,517585,517587,377.16444,49,45.0,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,7
pos,val,5511,POS-C036740,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)Oc1ccccc1,[M+H]+,348420,348422,436.15796,3,20.0,O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)Oc1ccccc1,15
pos,val,5512,POS-C036755,O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,[M+H]+,348657,348659,482.06613,13,20.0,O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,7
pos,val,5513,POS-C036769,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,[M+H]+,352210,352212,439.15985,13,60.0,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,7
pos,val,5514,POS-C036775,O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1,[M+H]+,85729,85731,327.07734,18,45.0,O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1,7
pos,val,5515,POS-C036780,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,[M+H]+,295298,295300,356.17911,41,20.0,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,7
pos,val,5516,POS-C036795,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,[M+H]+,453175,453177,304.03059,16,30.0,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,4
pos,val,5517,POS-C036799,O=C(Nc1nc2ccncc2[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,[M+H]+,240658,240660,394.09684,150,20.0,O=C(Nc1nc2c(cncc2)[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,7
pos,val,5518,POS-C036802,O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1,[M+H]+,276475,276477,369.10675,8,20.0,O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1,7
pos,val,5519,POS-C036816,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,[M+H]+,80191,80193,338.97563,38,30.0,O=C(Nc1nccs1)c1ccc(-c2c(Cl)cc(Cl)cc2)o1,12
pos,val,5520,POS-C036819,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,[M+H]+,203999,204001,325.10053,18,60.0,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,7
pos,val,5521,POS-C036826,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,[M+H]+,472026,472028,339.12518,22,30.0,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,7
pos,val,5522,POS-C036827,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,[M+H]+,238983,238985,316.10805,17,30.0,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,4
pos,val,5523,POS-C036838,O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1,[M+H]+,90939,90941,302.11353,41,20.0,O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1,7
pos,val,5524,POS-C036839,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O,[M+H]+,119369,119371,312.08012,39,20.0,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O,4
pos,val,5525,POS-C036840,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,[M+H]+,453242,453244,304.05505,13,20.0,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,4
pos,val,5526,POS-C036846,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,[M+H]+,471223,471225,364.18017,39,20.0,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,7
pos,val,5527,POS-C036853,O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCCC2)c1ccccc1F,[M+H]+,377106,377108,468.17517,129,20.0,O=C(Nc1c(CN2CCN(C(=O)c3ccco3)CC2)c2c(CCCC2)s1)c1ccccc1F,7
pos,val,5528,POS-C036865,O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1,[M+H]+,229851,229853,318.16998,17,20.0,O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1,4
pos,val,5529,POS-C036871,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,[M+H]+,215605,215607,314.13868,32,60.0,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,4
pos,val,5530,POS-C036886,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,[M+H]+,517894,517896,367.07808,43,20.0,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,4
pos,val,5531,POS-C036888,O=C(O)C1(C(=O)N2CCC(Nc3ncccc3Cl)CC2)CC=CC1,[M+H]+,178571,178573,350.1266,56,60.0,O=C(O)C1(C(=O)N2CCC(Nc3c(Cl)cccn3)CC2)CC=CC1,4
pos,val,5532,POS-C036899,O=C(O)C1(N2CCOCC2)CCC1,[M+H]+,442936,442938,186.11247,150,20.0,O=C(O)C1(N2CCOCC2)CCC1,7
pos,val,5533,POS-C036907,O=C(O)C12CC(CN1)C2,[M+H]+,431067,431069,128.07061,78,20.0,O=C(O)C12CC(CN1)C2,7
pos,val,5534,POS-C036908,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2,[M+H]+,483166,483168,339.17032,41,45.0,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,7
pos,val,5535,POS-C036914,O=C(O)C1=CCCNC1,[M+H]+,431075,431077,128.07061,12,20.0,O=C(O)C1=CCCNC1,4
pos,val,5536,POS-C036924,O=C(O)C1C2CCCC1CNC2,[M+H]+,442836,442838,170.11755,27,20.0,O=C(O)C1C2CCCC1CNC2,7
pos,val,5537,POS-C036944,O=C(O)C1CC(=O)N(c2ccccc2)C1,[M+H]+,12121,12123,206.08117,79,20.0,O=C(O)C1CC(=O)N(c2ccccc2)C1,7
pos,val,5538,POS-C036948,O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1,[M+H]+,229928,229930,318.16998,12,30.0,O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1,4
pos,val,5539,POS-C036952,O=C(O)C1CC(n2ccnn2)C1,[M+H]+,434381,434383,168.07675,150,20.0,O=C(O)C1CC(n2ccnn2)C1,7
pos,val,5540,POS-C036956,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1,[M+H]+,505584,505586,252.06889,37,20.0,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,4
pos,val,5541,POS-C036968,O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1,[M+H]+,185385,185387,288.15942,75,20.0,O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1,4
pos,val,5542,POS-C036977,O=C(O)C1CCC(Nc2nccn3cnnc23)CC1,[M+H]+,27978,27980,262.12985,59,20.0,O=C(O)C1CCC(Nc2nccn3cnnc23)CC1,4
pos,val,5543,POS-C036981,O=C(O)C1CCC2CCCCC2N1,[M+H]+,447283,447285,184.13321,47,20.0,O=C(O)C1CCC2CCCCC2N1,4
pos,val,5544,POS-C036986,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,[M+H]+,531342,531344,302.17507,60,60.0,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,7
pos,val,5545,POS-C036989,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,[M+H]+,66168,66170,266.1187,49,60.0,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,4
pos,val,5546,POS-C036996,O=C(O)C1CCCCN1C(=O)C1CCCC1,[M+H]+,32359,32361,226.14377,22,60.0,O=C(O)C1CCCCN1C(=O)C1CCCC1,7
pos,val,5547,POS-C036997,O=C(O)C1CCCCN1C(=O)C1CCCO1,[M+H]+,18357,18359,228.12303,18,20.0,O=C(O)C1CCCCN1C(=O)C1CCCO1,7
pos,val,5548,POS-C037000,O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2,[M+H]+,140911,140913,290.13868,20,30.0,O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2,4
pos,val,5549,POS-C037007,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,[M+H]+,28605,28607,270.07945,29,60.0,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,4
pos,val,5550,POS-C037015,O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1,[M+H]+,43308,43310,267.11395,34,30.0,O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1,7
pos,val,5551,POS-C037021,O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1,[M+H]+,41878,41880,252.10305,17,30.0,O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1,7
pos,val,5552,POS-C037024,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,[M+H]+,449985,449987,235.10772,106,20.0,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,7
pos,val,5553,POS-C037030,O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,[M+H]+,340284,340286,336.19581,150,20.0,O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,7
pos,val,5554,POS-C037046,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12,[M+H]+,454152,454154,274.11862,27,20.0,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,4
pos,val,5555,POS-C037059,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1,[M+H]+,451464,451466,264.11428,14,20.0,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,7
pos,val,5556,POS-C037065,O=C(O)C1CCCN1c1ncccn1,[M+H]+,440162,440164,194.0924,49,60.0,O=C(O)C1CCCN1c1ncccn1,7
pos,val,5557,POS-C037070,O=C(O)C1CCCc2ncnn21,[M+H]+,434364,434366,168.07675,66,45.0,O=C(O)C1CCCc2ncnn21,7
pos,val,5558,POS-C037077,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1,[M+H]+,453934,453936,390.08422,30,30.0,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,4
pos,val,5559,POS-C037095,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,[M+H]+,95869,95871,305.14083,63,15.0,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,12
pos,val,5560,POS-C037108,O=C(O)C1CCN(c2noc3ccc(Cl)cc23)CC1,[M+H]+,39549,39551,281.06875,82,20.0,O=C(O)C1CCN(c2noc3c2cc(Cl)cc3)CC1,7
pos,val,5561,POS-C037116,O=C(O)C1CCc2[nH]ncc2C1,[M+H]+,435057,435059,167.0815,140,20.0,O=C(O)C1CCc2c(cn[nH]2)C1,7
pos,val,5562,POS-C037120,O=C(O)C1CCc2nnc(-c3ccccc3)n2C1,[M+H]+,40288,40290,244.10805,113,20.0,O=C(O)C1CCc2nnc(-c3ccccc3)n2C1,5
pos,val,5563,POS-C037122,O=C(O)C1CCc2nncn2C1,[M+H]+,434337,434339,168.07675,139,20.0,O=C(O)C1CCc2nncn2C1,7
pos,val,5564,POS-C037123,O=C(O)C1CCc2nncn2CC1,[M+H]+,435360,435362,182.0924,98,20.0,O=C(O)C1CCc2nncn2CC1,7
pos,val,5565,POS-C037127,O=C(O)C1CN(C(=O)C2CCCCC2)C1,[M+H]+,18239,18241,212.12812,17,30.0,O=C(O)C1CN(C(=O)C2CCCCC2)C1,7
pos,val,5566,POS-C037134,O=C(O)C1CNCC(c2ccccc2)C1,[M+H]+,28164,28166,206.11755,39,20.0,O=C(O)C1CNCC(c2ccccc2)C1,7
pos,val,5567,POS-C037135,O=C(O)C1CNCc2ccccc21,[M+H]+,1730,1732,178.08625,58,30.0,O=C(O)C1CNCc2ccccc21,4
pos,val,5568,POS-C037141,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,[M+H]+,23989,23991,270.05947,16,20.0,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,7
pos,val,5569,POS-C037146,O=C(O)C1Cc2ccncc2C1,[M+H]+,446513,446515,164.07061,16,60.0,O=C(O)C1Cc2c(cncc2)C1,7
pos,val,5570,POS-C037172,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1,[M+H]+,453948,453950,302.09985,41,20.0,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,4
pos,val,5571,POS-C037179,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,[M+H]+,509761,509763,317.11075,8,20.0,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,7
pos,val,5572,POS-C037189,O=C(O)CC1CCCCN1C(=O)c1cccc2ccsc12,[M+H]+,132546,132548,304.10019,26,30.0,O=C(O)CC1CCCCN1C(=O)c1c2sccc2ccc1,4
pos,val,5573,POS-C037196,O=C(O)CC1CCCN(c2ccc3nnnn3n2)C1,[M+H]+,16109,16111,263.1251,22,20.0,O=C(O)CC1CCCN(c2nn3nnnc3cc2)C1,4
pos,val,5574,POS-C037197,O=C(O)CC1CCCN1C(=O)CCn1cccn1,[M+H]+,30369,30371,252.13427,21,15.0,O=C(O)CC1CCCN1C(=O)CCn1cccn1,4
pos,val,5575,POS-C037205,O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1,[M+H]+,52563,52565,256.15433,30,30.0,O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1,4
pos,val,5576,POS-C037208,O=C(O)CC1CCN(C(=O)c2cc(C3CC3)on2)CC1,[M+H]+,71725,71727,279.13393,62,20.0,O=C(O)CC1CCN(C(=O)c2noc(C3CC3)c2)CC1,4
pos,val,5577,POS-C037209,O=C(O)CC1CCN(CC(O)c2cccc(Cl)c2)CC1,[M+H]+,105329,105331,298.12045,64,20.0,O=C(O)CC1CCN(CC(O)c2cc(Cl)ccc2)CC1,3
pos,val,5578,POS-C037221,O=C(O)CC1NC(=O)c2ccccc21,[M+H]+,9853,9855,192.06552,29,20.0,O=C(O)CC1NC(=O)c2ccccc21,4
pos,val,5579,POS-C037229,O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O,[M+H]+,44686,44688,266.1023,45,60.0,O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O,4
pos,val,5580,POS-C037236,O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1,[M+H]+,202150,202152,338.11353,14,15.0,O=C(O)CCC(=O)Nc1cc2c(cc1)n(C(=O)c1ccccc1)nc2,4
pos,val,5581,POS-C037244,O=C(O)CCC1CCC(=O)N1,[M+H]+,431536,431538,158.08117,71,20.0,O=C(O)CCC1CCC(=O)N1,4
pos,val,5582,POS-C037249,O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1,[M+H]+,226037,226039,359.17138,133,20.0,O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1,4
pos,val,5583,POS-C037252,O=C(O)CCC1CCCN(C(=O)c2cccnc2)C1,[M+H]+,71578,71580,263.13902,44,20.0,O=C(O)CCC1CCCN(C(=O)c2cnccc2)C1,7
pos,val,5584,POS-C037254,O=C(O)CCC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl,[M+H]+,42888,42890,336.04671,49,20.0,O=C(O)CCC1CCCN1S(=O)(=O)c1c(Cl)ccc(F)c1,4
pos,val,5585,POS-C037256,O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1,[M+H]+,52720,52722,255.17032,87,20.0,O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1,4
pos,val,5586,POS-C037259,O=C(O)CCC1Cc2ccccc2NC1=O,[M+H]+,25973,25975,220.09682,150,20.0,O=C(O)CCC1Cc2ccccc2NC1=O,6
pos,val,5587,POS-C037267,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,[M+H]+,155411,155413,305.23225,109,20.0,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,7
pos,val,5588,POS-C037285,O=C(O)CCN(C(=O)c1nccc2cccnc12)C1CCOCC1,[M+H]+,176267,176269,330.14483,40,30.0,O=C(O)CCN(C(=O)c1c2ncccc2ccn1)C1CCOCC1,7
pos,val,5589,POS-C037288,O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2cc(F)ccc21,[M+H]+,224244,224246,336.16056,19,20.0,O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2c1ccc(F)c2,7
pos,val,5590,POS-C037291,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,[M+H]+,514125,514127,327.11061,37,20.0,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,4
pos,val,5591,POS-C037305,O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1,[M+H]+,38687,38689,261.08698,94,30.0,O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1,4
pos,val,5592,POS-C037307,O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1,[M+H]+,85274,85276,337.05857,34,20.0,O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1,4
pos,val,5593,POS-C037310,O=C(O)CCNC(=O)c1cccc(OC(F)F)c1,[M+H]+,11346,11348,260.07289,26,20.0,O=C(O)CCNC(=O)c1cc(OC(F)F)ccc1,4
pos,val,5594,POS-C037311,O=C(O)CCNC(=O)c1ccccc1,[M+H]+,2138,2140,194.08117,23,15.0,O=C(O)CCNC(=O)c1ccccc1,4
pos,val,5595,POS-C037316,O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1,[M+H]+,84080,84082,301.06414,71,20.0,O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1,4
pos,val,5596,POS-C037322,O=C(O)CCc1ccc(NC(=O)c2cc(C3CC3)on2)cc1,[M+H]+,127487,127489,301.11828,27,60.0,O=C(O)CCc1ccc(NC(=O)c2noc(C3CC3)c2)cc1,4
pos,val,5597,POS-C037329,O=C(O)CCc1cncc2ccccc12,[M+H]+,23061,23063,202.08625,15,20.0,O=C(O)CCc1cncc2ccccc12,7
pos,val,5598,POS-C037330,O=C(O)CCc1cnccn1,[M+H]+,433754,433756,153.06585,86,20.0,O=C(O)CCc1nccnc1,4
pos,val,5599,POS-C037338,O=C(O)CCc1nc2cc(Cl)ccc2s1,[M+H]+,447549,447551,242.0037,21,60.0,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,7
pos,val,5600,POS-C037341,O=C(O)CCc1nc2ccccc2o1,[M+H]+,9830,9832,192.06552,19,20.0,O=C(O)CCc1nc2ccccc2o1,7
pos,val,5601,POS-C037344,O=C(O)CCc1nccs1,[M+H]+,430229,430231,158.02702,34,30.0,O=C(O)CCc1nccs1,4
pos,val,5602,POS-C037364,O=C(O)CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1,[M+H]+,336931,336933,366.16998,67,20.0,O=C(O)CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1,4
pos,val,5603,POS-C037371,O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2,[M+H]+,222747,222749,300.15942,104,20.0,O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2,4
pos,val,5604,POS-C037375,O=C(O)CN1C(=O)CCCc2sccc21,[M+H]+,2171,2173,226.05324,150,20.0,O=C(O)CN1C(=O)CCCc2c1ccs2,7
pos,val,5605,POS-C037378,O=C(O)CN1C(=O)c2ccncc2C1=O,[M+H]+,444339,444341,207.04003,23,60.0,O=C(O)CN1C(=O)c2c(cncc2)C1=O,4
pos,val,5606,POS-C037391,O=C(O)CN1CCc2sccc2C1,[M+H]+,440457,440459,198.05833,26,60.0,O=C(O)CN1CCc2c(ccs2)C1,7
pos,val,5607,POS-C037396,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,[M+H]+,452698,452700,238.14377,10,20.0,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,15
pos,val,5608,POS-C037399,O=C(O)CNC(=O)C1CCCC1,[M+H]+,501714,501716,172.09682,47,20.0,O=C(O)CNC(=O)C1CCCC1,7
pos,val,5609,POS-C037411,O=C(O)CNC(=O)Nc1ccccc1,[M+H]+,439522,439524,195.07642,20,20.0,O=C(O)CNC(=O)Nc1ccccc1,4
pos,val,5610,POS-C037423,O=C(O)CNC(=O)c1ccc2c(c1)CCC2,[M+H]+,25897,25899,220.09682,32,60.0,O=C(O)CNC(=O)c1cc2c(cc1)CCC2,7
pos,val,5611,POS-C037429,O=C(O)CNC(=O)c1cccnc1,[M+H]+,438381,438383,181.06077,11,60.0,O=C(O)CNC(=O)c1cnccc1,12
pos,val,5612,POS-C037430,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,[M+H]+,453321,453323,307.04801,85,20.0,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,9
pos,val,5613,POS-C037440,O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,[M+H]+,351606,351608,479.1496,15,60.0,O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1,5
pos,val,5614,POS-C037441,O=C(O)CNc1ccccc1C(F)(F)F,[M+H]+,559936,559938,220.05799,61,20.0,O=C(O)CNc1ccccc1C(F)(F)F,4
pos,val,5615,POS-C037442,O=C(O)CNc1ccccc1Cl,[M+H]+,438241,438243,186.03163,38,20.0,O=C(O)CNc1ccccc1Cl,4
pos,val,5616,POS-C037449,O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1,[M+H]+,29646,29648,301.08527,43,20.0,O=C(O)COC1CCN(S(=O)(=O)c2cnccc2)CC1,4
pos,val,5617,POS-C037451,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,[M+H]+,319354,319356,389.16265,15,20.0,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,4
pos,val,5618,POS-C037455,O=C(O)COc1ccc(NC(=O)c2ccnnc2)c2ccccc12,[M+H]+,158067,158069,324.09788,21,20.0,O=C(O)COc1ccc(NC(=O)c2cnncc2)c2ccccc12,4
pos,val,5619,POS-C037459,O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,[M+H]+,364118,364120,479.13837,43,45.0,O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,4
pos,val,5620,POS-C037460,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,[M+H]+,456609,456611,319.09246,13,30.0,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,4
pos,val,5621,POS-C037469,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1,[M+H]+,117396,117398,330.0707,25,45.0,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1,7
pos,val,5622,POS-C037473,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,[M+H]+,117645,117647,325.07537,5,45.0,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,7
pos,val,5623,POS-C037478,O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21,[M+H]+,383961,383963,414.16998,11,15.0,O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21,4
pos,val,5624,POS-C037485,O=C(O)Cc1cc2ccccc2c(=O)[nH]1,[M+H]+,21112,21114,204.06552,120,20.0,O=C(O)Cc1cc2ccccc2c(=O)[nH]1,7
pos,val,5625,POS-C037488,O=C(O)Cc1ccc(-n2cnnc2)cc1,[M+H]+,9502,9504,204.07675,46,20.0,O=C(O)Cc1ccc(-n2cnnc2)cc1,7
pos,val,5626,POS-C037490,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,[M+H]+,302721,302723,406.08162,126,20.0,O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1,15
pos,val,5627,POS-C037499,O=C(O)Cc1ccc2cnccc2c1,[M+H]+,448798,448800,188.07061,38,60.0,O=C(O)Cc1ccc2cnccc2c1,4
pos,val,5628,POS-C037513,O=C(O)Cc1ccn(C2CCCC2)n1,[M+H]+,503034,503036,195.1128,18,20.0,O=C(O)Cc1nn(C2CCCC2)cc1,7
pos,val,5629,POS-C037543,O=C(O)Cc1nc(-c2ccccc2F)cs1,[M+H]+,20080,20082,238.03325,10,20.0,O=C(O)Cc1nc(-c2ccccc2F)cs1,7
pos,val,5630,POS-C037558,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2,[M+H]+,493482,493484,403.14525,30,60.0,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,4
pos,val,5631,POS-C037559,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,[M+H]+,82978,82980,254.08117,33,20.0,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,5
pos,val,5632,POS-C037561,O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1,[M+H]+,136007,136009,331.14008,94,20.0,O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1,4
pos,val,5633,POS-C037572,O=C(O)Cn1ccc(C2CC2)n1,[M+H]+,435002,435004,167.0815,142,20.0,O=C(O)Cn1ccc(C2CC2)n1,7
pos,val,5634,POS-C037583,O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21,[M+H]+,304443,304445,404.13533,19,15.0,O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21,9
pos,val,5635,POS-C037587,O=C(O)Cn1cncc1-c1ccccc1,[M+H]+,503934,503936,203.0815,40,60.0,O=C(O)Cn1cncc1-c1ccccc1,7
pos,val,5636,POS-C037589,O=C(O)Cn1cncn1,[M+H]+,424669,424671,128.04545,28,20.0,O=C(O)Cn1cncn1,7
pos,val,5637,POS-C037599,O=C(O)Cn1ncc2ccccc21,[M+H]+,445338,445340,177.06585,38,20.0,O=C(O)Cn1ncc2ccccc21,7
pos,val,5638,POS-C037602,O=C(O)Cn1ncn2cccc2c1=O,[M+H]+,438193,438195,194.05602,47,20.0,O=C(O)Cn1ncn2cccc2c1=O,4
pos,val,5639,POS-C037608,O=C(O)Cn1sc(=O)c2ccccc21,[M+H]+,444964,444966,210.02194,84,20.0,O=C(O)Cn1sc(=O)c2ccccc21,4
pos,val,5640,POS-C037617,O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,[M+H]+,175475,175477,314.14992,19,60.0,O=C(O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccccc3)nc2)C1,7
pos,val,5641,POS-C037629,O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1,[M+H]+,18828,18830,198.14885,42,60.0,O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1,4
pos,val,5642,POS-C037633,O=C(O)[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1,[M+H]+,38478,38480,229.09715,80,60.0,O=C(O)[C@@H]1C[C@H]1c1cn(-c2ccccc2)nc1,7
pos,val,5643,POS-C037636,O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1,[M+H]+,85939,85941,337.06528,7,20.0,O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1,4
pos,val,5644,POS-C037641,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,[M+H]+,355023,355025,440.18161,88,20.0,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,4
pos,val,5645,POS-C037648,O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1,[M+H]+,147139,147141,276.15942,34,30.0,O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1,4
pos,val,5646,POS-C037653,O=C(O)[C@H]1CCCN1,[M+H]+,427873,427875,116.07061,20,20.0,O=C(O)[C@H]1CCCN1,4
pos,val,5647,POS-C037665,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1,[M+H]+,209052,209054,316.10988,47,20.0,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1,7
pos,val,5648,POS-C037666,O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1,[M+H]+,442280,442282,216.06889,94,30.0,O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1,4
pos,val,5649,POS-C037668,O=C(O)[C@H]1Cc2ccccc2CN1,[M+H]+,1800,1802,178.08625,150,20.0,O=C(O)[C@H]1Cc2ccccc2CN1,4
pos,val,5650,POS-C037676,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,305859,305861,431.09727,84,20.0,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,12
pos,val,5651,POS-C037681,O=C(O)c1c(C(F)(F)F)nc2ccccn12,[M+H]+,443918,443920,231.03759,28,45.0,O=C(O)c1c(C(F)(F)F)nc2ccccn12,7
pos,val,5652,POS-C037688,O=C(O)c1c(F)cccc1-c1ncccn1,[M+H]+,19681,19683,219.05643,12,15.0,O=C(O)c1c(-c2ncccn2)cccc1F,7
pos,val,5653,POS-C037696,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,[M+H]+,54362,54364,241.06077,17,45.0,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,4
pos,val,5654,POS-C037703,O=C(O)c1c[nH]cc(F)c1=O,[M+H]+,429479,429481,158.0248,86,20.0,O=C(O)c1c[nH]cc(F)c1=O,3
pos,val,5655,POS-C037704,O=C(O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2,[M+H]+,35993,35995,280.03711,33,60.0,O=C(O)c1c[nH]cc1-c1cc2c(OCCO2)c(Cl)c1,4
pos,val,5656,POS-C037706,O=C(O)c1c[nH]cc1-c1ccccc1,[M+H]+,448860,448862,188.07061,67,20.0,O=C(O)c1c[nH]cc1-c1ccccc1,4
pos,val,5657,POS-C037709,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12,[M+H]+,198408,198410,289.09715,12,20.0,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12,4
pos,val,5658,POS-C037719,O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12,[M+H]+,115532,115534,328.99202,40,20.0,O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12,4
pos,val,5659,POS-C037731,O=C(O)c1cc(=O)c2ccccc2[nH]1,[M+H]+,7415,7417,190.04987,16,30.0,O=C(O)c1cc(=O)c2ccccc2[nH]1,17
pos,val,5660,POS-C037739,O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2,[M+H]+,80082,80084,331.01969,12,60.0,O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1c-2[nH]c(C(=O)O)c1,9
pos,val,5661,POS-C037744,O=C(O)c1cc(C2CC2)c(Cl)cn1,[M+H]+,502620,502622,198.03163,75,20.0,O=C(O)c1ncc(Cl)c(C2CC2)c1,7
pos,val,5662,POS-C037745,O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12,[M+H]+,7654,7656,238.03778,105,20.0,O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12,4
pos,val,5663,POS-C037751,O=C(O)c1cc(Cc2ccccc2)[nH]n1,[M+H]+,503781,503783,203.0815,16,20.0,O=C(O)c1n[nH]c(Cc2ccccc2)c1,7
pos,val,5664,POS-C037753,O=C(O)c1cc(Cl)cc2cccnc12,[M+H]+,6344,6346,208.01598,64,20.0,O=C(O)c1c2ncccc2cc(Cl)c1,5
pos,val,5665,POS-C037760,O=C(O)c1cc(F)cc2[nH]cnc12,[M+H]+,436967,436969,181.04078,14,20.0,O=C(O)c1c2nc[nH]c2cc(F)c1,5
pos,val,5666,POS-C037762,O=C(O)c1cc(F)cc2cccnc12,[M+H]+,447439,447441,192.04553,39,45.0,O=C(O)c1c2ncccc2cc(F)c1,7
pos,val,5667,POS-C037772,O=C(O)c1cc(N2CCCC2=O)ccc1Cl,[M+H]+,10347,10349,240.0422,150,20.0,O=C(O)c1c(Cl)ccc(N2CCCC2=O)c1,7
pos,val,5668,POS-C037777,O=C(O)c1cc(N2CCNC2=O)ccc1F,[M+H]+,9094,9096,225.067,51,60.0,O=C(O)c1c(F)ccc(N2CCNC2=O)c1,7
pos,val,5669,POS-C037793,O=C(O)c1cc2c(cn1)OCCC2,[M+H]+,446600,446602,180.06552,131,20.0,O=C(O)c1ncc2OCCCc2c1,4
pos,val,5670,POS-C037801,O=C(O)c1cc2cc3ccccc3nc2s1,[M+H]+,34474,34476,230.02702,33,60.0,O=C(O)c1cc2cc3ccccc3nc2s1,6
pos,val,5671,POS-C037806,O=C(O)c1cc2ccccc2n1Cc1ccncc1,[M+H]+,83945,83947,253.09715,37,60.0,O=C(O)c1cc2ccccc2n1Cc1ccncc1,7
pos,val,5672,POS-C037819,O=C(O)c1cc2n(n1)CCO2,[M+H]+,429904,429906,155.04512,28,60.0,O=C(O)c1nn2CCOc2c1,4
pos,val,5673,POS-C037820,O=C(O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,[M+H]+,19946,19948,272.06414,5,20.0,O=C(O)c1nn2c(C(F)(F)F)cc(C3CC3)nc2c1,7
pos,val,5674,POS-C037826,O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,[M+H]+,374435,374437,383.1754,19,60.0,O=C(O)c1c(C2CCCC2)cc(-c2c[nH]c3c2cc(-c2ccccc2)cn3)cc1,4
pos,val,5675,POS-C037837,O=C(O)c1ccc(-c2cnc[nH]2)cc1,[M+H]+,8206,8208,189.06585,17,60.0,O=C(O)c1ccc(-c2cnc[nH]2)cc1,7
pos,val,5676,POS-C037840,O=C(O)c1ccc(-c2cscn2)cc1,[M+H]+,7264,7266,206.02702,76,20.0,O=C(O)c1ccc(-c2cscn2)cc1,7
pos,val,5677,POS-C037844,O=C(O)c1ccc(-c2ncn[nH]2)cc1,[M+H]+,559734,559736,190.0611,104,20.0,O=C(O)c1ccc(-c2ncn[nH]2)cc1,7
pos,val,5678,POS-C037845,O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1,[M+H]+,155741,155743,324.0779,60,20.0,O=C(O)c1ccc(-n2[nH]c3c4cccc(F)c4ncc3c2=O)cc1,7
pos,val,5679,POS-C037849,O=C(O)c1ccc(-n2cccn2)nc1,[M+H]+,559801,559803,190.0611,15,20.0,O=C(O)c1cnc(-n2cccn2)cc1,7
pos,val,5680,POS-C037851,O=C(O)c1ccc(-n2ccnc2)cn1,[M+H]+,559744,559746,190.0611,38,60.0,O=C(O)c1ncc(-n2ccnc2)cc1,7
pos,val,5681,POS-C037857,O=C(O)c1ccc(-n2cnnc2)cc1,[M+H]+,559780,559782,190.0611,38,60.0,O=C(O)c1ccc(-n2cnnc2)cc1,6
pos,val,5682,POS-C037864,O=C(O)c1ccc(=O)n(Cc2ccccc2Cl)c1,[M+H]+,35970,35972,264.0422,10,20.0,O=C(O)c1cn(Cc2ccccc2Cl)c(=O)cc1,7
pos,val,5683,POS-C037866,O=C(O)c1ccc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c(F)c1,[M+H]+,294530,294532,377.18711,10,20.0,O=C(O)c1cc(F)c(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,7
pos,val,5684,POS-C037879,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,[M+H]+,494667,494669,420.16056,11,30.0,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,4
pos,val,5685,POS-C037880,O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,[M+H]+,357633,357635,365.22235,13,20.0,O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,4
pos,val,5686,POS-C037890,O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1,[M+H]+,41717,41719,290.09985,150,20.0,O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1,7
pos,val,5687,POS-C037905,O=C(O)c1ccc(Cn2cccn2)s1,[M+H]+,445569,445571,209.03792,26,20.0,O=C(O)c1ccc(Cn2cccn2)s1,7
pos,val,5688,POS-C037908,O=C(O)c1ccc(F)c2c1CN(C(=O)C1CC=CC1)CC2,[M+H]+,126850,126852,290.1187,14,20.0,O=C(O)c1c2CN(C(=O)C3CC=CC3)CCc2c(F)cc1,7
pos,val,5689,POS-C037909,O=C(O)c1ccc(F)c2c1CNCC2,[M+H]+,195,197,196.07683,75,20.0,O=C(O)c1c2CNCCc2c(F)cc1,7
pos,val,5690,POS-C037915,O=C(O)c1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nc1,[M+H]+,166848,166850,317.1296,3,20.0,O=C(O)c1cnc(N2CCC(Oc3ccc(F)cc3)CC2)cc1,7
pos,val,5691,POS-C037920,O=C(O)c1ccc(N2CCCCC2=O)cc1,[M+H]+,25956,25958,220.09682,56,45.0,O=C(O)c1ccc(N2CCCCC2=O)cc1,7
pos,val,5692,POS-C037932,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,[M+H]+,451035,451037,243.07642,22,30.0,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,7
pos,val,5693,POS-C037935,O=C(O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O,[M+H]+,56169,56171,328.01379,53,20.0,O=C(O)c1c(O)cc(NCc2c(O)c(Cl)cc(Cl)c2)cc1,4
pos,val,5694,POS-C037936,O=C(O)c1ccc(Nc2cccnc2)cc1,[M+H]+,505134,505136,215.0815,139,20.0,O=C(O)c1ccc(Nc2cnccc2)cc1,5
pos,val,5695,POS-C037942,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,[M+H]+,200782,200784,351.10878,41,60.0,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,7
pos,val,5696,POS-C037946,O=C(O)c1ccc(OC2CCNCC2)cc1,[M+H]+,28331,28333,222.11247,16,30.0,O=C(O)c1ccc(OC2CCNCC2)cc1,15
pos,val,5697,POS-C037953,O=C(O)c1ccc(OCCn2ccnc2)cc1,[M+H]+,24501,24503,233.09207,74,60.0,O=C(O)c1ccc(OCCn2ccnc2)cc1,4
pos,val,5698,POS-C037954,O=C(O)c1ccc(Oc2ccccc2F)nc1,[M+H]+,34725,34727,234.0561,15,20.0,O=C(O)c1cnc(Oc2ccccc2F)cc1,7
pos,val,5699,POS-C037962,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCC3,[M+H]+,21984,21986,231.07642,80,60.0,O=C(O)c1cc2c(cc1)c(=O)n1CCCc1n2,6
pos,val,5700,POS-C037966,O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1,[M+H]+,408572,408574,554.16595,16,60.0,O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2,5
pos,val,5701,POS-C037984,O=C(O)c1ccc2ccncc2n1,[M+H]+,444284,444286,175.0502,44,60.0,O=C(O)c1ccc2ccncc2n1,7
pos,val,5702,POS-C037987,O=C(O)c1ccc2cnccc2n1,[M+H]+,444249,444251,175.0502,13,20.0,O=C(O)c1ccc2cnccc2n1,4
pos,val,5703,POS-C037989,O=C(O)c1ccc2cncnn12,[M+H]+,432615,432617,164.04545,9,20.0,O=C(O)c1ccc2cncnn12,4
pos,val,5704,POS-C038008,O=C(O)c1ccc2scnc2c1,[M+H]+,437076,437078,180.01137,24,45.0,O=C(O)c1cc2c(cc1)scn2,7
pos,val,5705,POS-C038022,O=C(O)c1cccc(-n2cncn2)c1,[M+H]+,559767,559769,190.0611,106,60.0,O=C(O)c1cc(-n2cncn2)ccc1,6
pos,val,5706,POS-C038024,O=C(O)c1cccc(C(=O)N2CCCC2)n1,[M+H]+,13312,13314,221.09207,27,20.0,O=C(O)c1cccc(C(=O)N2CCCC2)n1,7
pos,val,5707,POS-C038027,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,[M+H]+,64880,64882,246.11247,41,60.0,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,7
pos,val,5708,POS-C038031,O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1,[M+H]+,75474,75476,313.12165,81,20.0,O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1,4
pos,val,5709,POS-C038034,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,[M+H]+,401600,401602,466.12045,50,60.0,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,7
pos,val,5710,POS-C038040,O=C(O)c1cccc(CNC(=O)c2ccc3n[nH]nc3c2)c1,[M+H]+,84360,84362,297.09822,39,30.0,O=C(O)c1cccc(CNC(=O)c2cc3n[nH]nc3cc2)c1,4
pos,val,5711,POS-C038048,O=C(O)c1cccc(N2CCCC(C(=O)Nc3ccccc3)C2)n1,[M+H]+,213598,213600,326.14992,58,60.0,O=C(O)c1nc(N2CCCC(C(=O)Nc3ccccc3)C2)ccc1,7
pos,val,5712,POS-C038052,O=C(O)c1cccc(N2CCN(c3ccc(F)cc3)CC2)n1,[M+H]+,126447,126449,302.12993,76,30.0,O=C(O)c1nc(N2CCN(c3ccc(F)cc3)CC2)ccc1,4
pos,val,5713,POS-C038055,O=C(O)c1cccc(NC(=O)C2CC2)c1,[M+H]+,12097,12099,206.08117,20,20.0,O=C(O)c1cc(NC(=O)C2CC2)ccc1,7
pos,val,5714,POS-C038091,O=C(O)c1cccc2nccnc12,[M+H]+,444298,444300,175.0502,103,20.0,O=C(O)c1c2nccnc2ccc1,4
pos,val,5715,POS-C038092,O=C(O)c1cccc2nncn12,[M+H]+,432555,432557,164.04545,26,45.0,O=C(O)c1cccc2nncn12,6
pos,val,5716,POS-C038115,O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1,[M+H]+,243825,243827,384.11901,31,60.0,O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1,4
pos,val,5717,POS-C038117,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,[M+H]+,508776,508778,292.03711,30,60.0,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,4
pos,val,5718,POS-C038121,O=C(O)c1ccccc1OC1CC1,[M+H]+,831,833,179.07027,28,20.0,O=C(O)c1ccccc1OC1CC1,4
pos,val,5719,POS-C038125,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,[M+H]+,15256,15258,256.06381,93,60.0,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,7
pos,val,5720,POS-C038128,O=C(O)c1cccn(CC(F)(F)F)c1=O,[M+H]+,437337,437339,222.03725,83,20.0,O=C(O)c1cccn(CC(F)(F)F)c1=O,5
pos,val,5721,POS-C038131,O=C(O)c1cccn1Cc1cccnc1,[M+H]+,503626,503628,203.0815,42,60.0,O=C(O)c1cccn1Cc1cnccc1,7
pos,val,5722,POS-C038132,O=C(O)c1cccn1Cc1ccncc1,[M+H]+,503838,503840,203.0815,52,60.0,O=C(O)c1cccn1Cc1ccncc1,7
pos,val,5723,POS-C038135,O=C(O)c1cccn2ccnc12,[M+H]+,437619,437621,163.0502,29,20.0,O=C(O)c1cccn2ccnc12,4
pos,val,5724,POS-C038172,O=C(O)c1ccnc(NC2CCCC2)c1,[M+H]+,15650,15652,207.1128,35,60.0,O=C(O)c1cc(NC2CCCC2)ncc1,7
pos,val,5725,POS-C038175,O=C(O)c1ccnc(Oc2ccccc2F)c1,[M+H]+,34731,34733,234.0561,67,20.0,O=C(O)c1cc(Oc2ccccc2F)ncc1,7
pos,val,5726,POS-C038184,O=C(O)c1ccncc1N1CCCC1,[M+H]+,2637,2639,193.09715,30,30.0,O=C(O)c1c(N2CCCC2)cncc1,4
pos,val,5727,POS-C038203,O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O,[M+H]+,402306,402308,586.19955,38,20.0,O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O,3
pos,val,5728,POS-C038209,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,[M+H]+,59746,59748,316.08627,126,20.0,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,4
pos,val,5729,POS-C038210,O=C(O)c1cn(C2CCOC2)cn1,[M+H]+,501521,501523,183.07642,12,45.0,O=C(O)c1cn(C2CCOC2)cn1,7
pos,val,5730,POS-C038214,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,[M+H]+,505868,505870,277.11584,16,20.0,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,7
pos,val,5731,POS-C038227,O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1,[M+H]+,6299,6301,241.01746,46,60.0,O=C(O)c1c(-c2cc(Cl)c(F)cc2)[nH]nc1,7
pos,val,5732,POS-C038241,O=C(O)c1cnc(-c2ccccc2F)s1,[M+H]+,447483,447485,224.0176,14,20.0,O=C(O)c1cnc(-c2ccccc2F)s1,7
pos,val,5733,POS-C038247,O=C(O)c1cnc(Cc2ccc(F)cc2)s1,[M+H]+,20093,20095,238.03325,98,20.0,O=C(O)c1cnc(Cc2ccc(F)cc2)s1,7
pos,val,5734,POS-C038270,O=C(O)c1cnc2ncc(Cl)cn12,[M+H]+,432250,432252,198.00648,56,60.0,O=C(O)c1cnc2ncc(Cl)cn12,7
pos,val,5735,POS-C038281,O=C(O)c1cncc2c(C(F)(F)F)cccc12,[M+H]+,504833,504835,242.04234,9,20.0,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,5
pos,val,5736,POS-C038286,O=C(O)c1cncn1-c1ccccc1Cl,[M+H]+,6749,6751,223.02688,150,20.0,O=C(O)c1cncn1-c1ccccc1Cl,6
pos,val,5737,POS-C038293,O=C(O)c1cnn(-c2ccccn2)c1,[M+H]+,559762,559764,190.0611,27,45.0,O=C(O)c1cn(-c2ccccn2)nc1,7
pos,val,5738,POS-C038307,O=C(O)c1cnn2c1NCC2,[M+H]+,430152,430154,154.0611,57,60.0,O=C(O)c1c2NCCn2nc1,4
pos,val,5739,POS-C038313,O=C(O)c1cnn2ccncc12,[M+H]+,432565,432567,164.04545,32,60.0,O=C(O)c1c2cnccn2nc1,4
pos,val,5740,POS-C038317,O=C(O)c1cnnn1-c1ccccc1,[M+H]+,559710,559712,190.0611,37,20.0,O=C(O)c1cnnn1-c1ccccc1,7
pos,val,5741,POS-C038318,O=C(O)c1cnnn1-c1ccccc1Cl,[M+H]+,559427,559429,224.02213,122,45.0,O=C(O)c1cnnn1-c1ccccc1Cl,7
pos,val,5742,POS-C038320,O=C(O)c1coc(-c2ccccc2)n1,[M+H]+,7408,7410,190.04987,20,45.0,O=C(O)c1coc(-c2ccccc2)n1,7
pos,val,5743,POS-C038333,O=C(O)c1csc(-c2cnccn2)n1,[M+H]+,437001,437003,208.01752,36,20.0,O=C(O)c1csc(-c2nccnc2)n1,4
pos,val,5744,POS-C038336,O=C(O)c1csc(C2CC2)n1,[M+H]+,433309,433311,170.02702,31,45.0,O=C(O)c1csc(C2CC2)n1,3
pos,val,5745,POS-C038339,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,[M+H]+,451900,451902,281.09544,18,20.0,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,4
pos,val,5746,POS-C038341,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,[M+H]+,22720,22722,278.05939,56,20.0,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,4
pos,val,5747,POS-C038345,O=C(O)c1csc(Cc2ccccc2)n1,[M+H]+,20947,20949,220.04268,30,45.0,O=C(O)c1csc(Cc2ccccc2)n1,7
pos,val,5748,POS-C038354,O=C(O)c1csc2ncc(Cl)cc12,[M+H]+,502203,502205,213.9724,35,20.0,O=C(O)c1csc2ncc(Cl)cc12,4
pos,val,5749,POS-C038364,O=C(O)c1nc(-c2ccccc2)oc1C1CC1,[M+H]+,37520,37522,230.08117,34,60.0,O=C(O)c1c(C2CC2)oc(-c2ccccc2)n1,7
pos,val,5750,POS-C038382,O=C(O)c1nccc2occc12,[M+H]+,437150,437152,164.03422,37,20.0,O=C(O)c1c2ccoc2ccn1,7
pos,val,5751,POS-C038383,O=C(O)c1ncccc1-n1ncc2ccccc21,[M+H]+,54954,54956,240.07675,77,60.0,O=C(O)c1c(-n2ncc3ccccc32)cccn1,4
pos,val,5752,POS-C038404,O=C(O)c1nn(-c2ccccc2)c2c1CCC2,[M+H]+,38486,38488,229.09715,150,20.0,O=C(O)c1nn(-c2ccccc2)c2c1CCC2,5
pos,val,5753,POS-C038412,O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1,[M+H]+,80611,80613,301.04868,21,15.0,O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1,4
pos,val,5754,POS-C038423,O=C(O)c1sc(-c2ccccc2)nc1C(F)F,[M+H]+,19612,19614,256.02383,11,20.0,O=C(O)c1c(C(F)F)nc(-c2ccccc2)s1,7
pos,val,5755,POS-C038440,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,[M+H]+,540501,540503,329.22235,40,30.0,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,7
pos,val,5756,POS-C038446,O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1,[M+H]+,116763,116765,330.02531,51,60.0,O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1,7
pos,val,5757,POS-C038447,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,[M+H]+,472300,472302,422.05101,14,20.0,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,4
pos,val,5758,POS-C038448,O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,[M+H]+,390770,390772,440.14925,8,20.0,O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,2
pos,val,5759,POS-C038452,O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1,[M+H]+,306084,306086,367.11761,11,15.0,O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1,7
pos,val,5760,POS-C038465,O=C(OCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1,[M+H]+,407157,407159,657.28653,39,60.0,O=C(OCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1,7
pos,val,5761,POS-C038467,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,[M+H]+,397858,397860,633.10863,37,20.0,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,7
pos,val,5762,POS-C038483,O=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,[M+H]+,285970,285972,356.14925,21,60.0,O=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,4
pos,val,5763,POS-C038486,O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,[M+H]+,328359,328361,357.12337,6,20.0,O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,7
pos,val,5764,POS-C038500,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,[M+H]+,355768,355770,363.2067,45,45.0,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,36
pos,val,5765,POS-C038502,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CCC2)c1ccccc1,[M+H]+,373479,373481,382.14377,29,20.0,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CCC2)c1ccccc1,7
pos,val,5766,POS-C038509,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,[M+H]+,238994,238996,380.06995,24,20.0,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,7
pos,val,5767,POS-C038530,O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1,[M+H]+,120829,120831,328.12043,21,30.0,O=C(c1c2nc[nH]c(=O)c2n[nH]1)N(Cc1ccccc1F)C1CC1,4
pos,val,5768,POS-C038535,O=C(c1c(F)cccc1Cl)N1CCC(CSCc2ccco2)CC1,[M+H]+,212383,212385,368.08818,12,20.0,O=C(c1c(F)cccc1Cl)N1CCC(CSCc2ccco2)CC1,3
pos,val,5769,POS-C038537,O=C(c1c(F)cccc1Cl)N1CCN(CC(O)c2ccco2)CC1,[M+H]+,170088,170090,353.10627,44,60.0,O=C(c1c(F)cccc1Cl)N1CCN(CC(O)c2ccco2)CC1,7
pos,val,5770,POS-C038538,O=C(c1c(F)cccc1F)N1CC(COc2cccnc2)C1,[M+H]+,120336,120338,305.10961,27,60.0,O=C(c1c(F)cccc1F)N1CC(COc2cccnc2)C1,7
pos,val,5771,POS-C038539,O=C(c1c(F)cccc1F)N1CCN(c2ncc(Cl)s2)CC1,[M+H]+,57191,57193,344.04304,79,20.0,O=C(c1c(F)cccc1F)N1CCN(c2ncc(Cl)s2)CC1,7
pos,val,5772,POS-C038545,O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2nc[nH]c2C1,[M+H]+,86224,86226,312.10911,20,20.0,O=C(c1c[nH]c2c1ccc([N+](=O)[O-])c2)N1CCc2c(C1)[nH]cn2,4
pos,val,5773,POS-C038552,O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1,[M+H]+,421552,421554,711.31771,6,20.0,O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1,7
pos,val,5774,POS-C038557,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,[M+H]+,481783,481785,368.1405,21,30.0,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,4
pos,val,5775,POS-C038558,O=C(c1cc(-c2ccccc2)on1)N1CCC(CSCc2ccco2)CC1,[M+H]+,313219,313221,383.14239,13,20.0,O=C(c1cc(-c2ccccc2)on1)N1CCC(CSCc2ccco2)CC1,4
pos,val,5776,POS-C038576,O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,[M+H]+,305052,305054,402.14239,70,45.0,O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,7
pos,val,5777,POS-C038585,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,[M+H]+,525176,525178,325.17713,96,20.0,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,7
pos,val,5778,POS-C038588,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,[M+H]+,518381,518383,311.16148,44,20.0,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,7
pos,val,5779,POS-C038600,O=C(c1cc(Cl)sc1Cl)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,[M+H]+,116218,116220,433.97614,63,20.0,O=C(c1c(Cl)sc(Cl)c1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,4
pos,val,5780,POS-C038602,O=C(c1cc(F)c(Cl)cc1F)N1CCCCC1c1ncon1,[M+H]+,57175,57177,328.06589,17,20.0,O=C(c1cc(F)c(Cl)cc1F)N1CCCCC1c1nocn1,4
pos,val,5781,POS-C038604,O=C(c1cc(F)cc(F)c1)N1CCC(c2nncn2C2CC2)CC1,[M+H]+,170578,170580,333.15214,8,20.0,O=C(c1cc(F)cc(F)c1)N1CCC(c2nncn2C2CC2)CC1,7
pos,val,5782,POS-C038622,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1,[M+H]+,467441,467443,329.11636,42,30.0,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,7
pos,val,5783,POS-C038624,O=C(c1cc2ccc(Cl)cc2[nH]1)N1CC(C2CCOC2)C1,[M+H]+,129495,129497,305.10513,74,60.0,O=C(c1cc2c(cc(Cl)cc2)[nH]1)N1CC(C2CCOC2)C1,4
pos,val,5784,POS-C038625,O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CC2CCC1C2,[M+H]+,123060,123062,325.11584,32,20.0,O=C(c1cc2c(cc(OC(F)(F)F)cc2)[nH]1)N1CC2CCC1C2,4
pos,val,5785,POS-C038627,O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1,[M+H]+,122743,122745,315.10071,51,60.0,O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1,7
pos,val,5786,POS-C038641,O=C(c1cc2ccccn2c1)N1CCCC(Oc2ncc(Br)cn2)C1,[M+H]+,205531,205533,401.06076,13,20.0,O=C(c1cc2ccccn2c1)N1CCCC(Oc2ncc(Br)cn2)C1,4
pos,val,5787,POS-C038643,O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1,[M+H]+,251197,251199,457.08453,25,60.0,O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1,4
pos,val,5788,POS-C038650,O=C(c1cc[nH]c(=O)c1)N1CCC(Cc2ccc(F)cc2)C1,[M+H]+,166776,166778,301.13468,96,20.0,O=C(c1cc(=O)[nH]cc1)N1CCC(Cc2ccc(F)cc2)C1,4
pos,val,5789,POS-C038651,O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2,[M+H]+,328862,328864,429.07672,19,45.0,O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2,4
pos,val,5790,POS-C038654,O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1,[M+H]+,373875,373877,445.14258,15,15.0,O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1,7
pos,val,5791,POS-C038657,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,[M+H]+,541957,541959,320.1645,19,20.0,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,4
pos,val,5792,POS-C038662,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,[M+H]+,483762,483764,357.16312,99,20.0,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,4
pos,val,5793,POS-C038663,O=C(c1ccc(-c2ccsc2)cc1)N1CCc2ncncc2C1,[M+H]+,202216,202218,322.10086,19,60.0,O=C(c1ccc(-c2ccsc2)cc1)N1CCc2ncncc2C1,4
pos,val,5794,POS-C038667,O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO,[M+H]+,225715,225717,343.17647,11,45.0,O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO,7
pos,val,5795,POS-C038681,O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NCC2C1,[M+H]+,27047,27049,263.11387,106,20.0,O=C(c1c[nH]c(=O)cc1)N1CCN2C(=O)NCC2C1,4
pos,val,5796,POS-C038687,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,[M+H]+,515741,515743,316.03315,26,45.0,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,4
pos,val,5797,POS-C038688,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,[M+H]+,37593,37595,306.02365,40,20.0,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,4
pos,val,5798,POS-C038691,O=C(c1ccc(Br)o1)N(CCc1cccs1)C1CC1,[M+H]+,60173,60175,340.00014,41,60.0,O=C(c1ccc(Br)o1)N(CCc1cccs1)C1CC1,4
pos,val,5799,POS-C038703,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nnc3ccccn23)CC1,[M+H]+,203658,203660,376.13797,73,20.0,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nnc3ccccn23)CC1,6
pos,val,5800,POS-C038709,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,[M+H]+,349764,349766,443.16894,13,45.0,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,7
pos,val,5801,POS-C038720,O=C(c1ccc(COc2ccc(Br)cc2)cc1)N1CCCC1,[M+H]+,208610,208612,360.05937,17,30.0,O=C(c1ccc(COc2ccc(Br)cc2)cc1)N1CCCC1,7
pos,val,5802,POS-C038733,O=C(c1ccc(Cl)cc1Cl)N1CC(Oc2ccncc2)C1,[M+H]+,83098,83100,323.03486,26,30.0,O=C(c1ccc(Cl)cc1Cl)N1CC(Oc2ccncc2)C1,7
pos,val,5803,POS-C038737,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,[M+H]+,55882,55884,439.00234,78,20.0,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,4
pos,val,5804,POS-C038740,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1,[M+H]+,310553,310555,532.07034,35,20.0,O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1,15
pos,val,5805,POS-C038744,O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1,[M+H]+,243436,243438,325.13468,38,20.0,O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1,6
pos,val,5806,POS-C038746,O=C(c1ccc(F)cc1)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,[M+H]+,306557,306559,384.15181,9,60.0,O=C(c1ccc(F)cc1)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,4
pos,val,5807,POS-C038751,O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccccc3)oc2C1,[M+H]+,276483,276485,353.1296,17,20.0,O=C(c1ccc(F)cc1)N1CCc2c(C1)oc(COc1ccccc1)n2,4
pos,val,5808,POS-C038757,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,[M+H]+,306675,306677,449.14312,7,20.0,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,4
pos,val,5809,POS-C038758,O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCOCC1,[M+H]+,106075,106077,325.12165,35,20.0,O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCOCC1,7
pos,val,5810,POS-C038761,O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1,[M+H]+,184750,184752,328.1768,32,60.0,O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1,12
pos,val,5811,POS-C038765,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1,[M+H]+,316199,316201,458.13151,21,20.0,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1,7
pos,val,5812,POS-C038767,O=C(c1ccc(NCC2CC2)nc1)N1CCCCC1c1nnc2n1CCCC2,[M+H]+,324472,324474,381.23974,19,30.0,O=C(c1cnc(NCC2CC2)cc1)N1CCCCC1c1nnc2CCCCn21,4
pos,val,5813,POS-C038786,O=C(c1ccc(OCC2CCCN(C(=O)c3ccc(F)c(F)c3)C2)cc1)N1CCOCC1,[M+H]+,366980,366982,445.19334,10,60.0,O=C(c1ccc(OCC2CCCN(C(=O)c3cc(F)c(F)cc3)C2)cc1)N1CCOCC1,7
pos,val,5814,POS-C038808,O=C(c1ccc2c(c1)OCO2)N1CCC(Nc2cccnc2)C1,[M+H]+,167748,167750,312.13427,15,60.0,O=C(c1ccc2c(c1)OCO2)N1CCC(Nc2cccnc2)C1,7
pos,val,5815,POS-C038811,O=C(c1ccc2c(c1)OCO2)N1CCCN(C2CCSCC2)CC1,[M+H]+,230997,230999,349.15804,20,20.0,O=C(c1ccc2c(c1)OCO2)N1CCCN(C2CCSCC2)CC1,7
pos,val,5816,POS-C038817,O=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccccc2)C1,[M+H]+,242145,242147,349.12952,25,60.0,O=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccccc2)C1,7
pos,val,5817,POS-C038825,O=C(c1ccc2ccccc2c1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12,[M+H]+,397407,397409,443.15025,7,20.0,O=C(c1cc2ccccc2cc1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12,3
pos,val,5818,POS-C038831,O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1,[M+H]+,97647,97649,328.15165,29,20.0,O=C(c1cc2n[nH]nc2cc1)N1CCCC(n2cc(CO)nn2)C1,4
pos,val,5819,POS-C038836,O=C(c1ccc2nccnc2c1)N1CC2(CC(c3ccccc3)C2)C1,[M+H]+,306922,306924,330.16009,17,20.0,O=C(c1ccc2nccnc2c1)N1CC2(CC(c3ccccc3)C2)C1,4
pos,val,5820,POS-C038843,O=C(c1ccc2nnc(C(F)F)n2c1)N1CCC1c1ccc(Cl)cc1,[M+H]+,157228,157230,363.08187,86,20.0,O=C(c1cn2c(C(F)F)nnc2cc1)N1CCC1c1ccc(Cl)cc1,4
pos,val,5821,POS-C038845,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1,[M+H]+,523094,523096,308.15059,150,20.0,O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1,4
pos,val,5822,POS-C038850,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,[M+H]+,510173,510175,273.1346,119,20.0,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,4
pos,val,5823,POS-C038852,O=C(c1cccc(-c2ccc(N3CCCCCC3)nc2)c1)N1CCC2(CC1)OCCO2,[M+H]+,380666,380668,422.24382,150,20.0,O=C(c1cccc(-c2cnc(N3CCCCCC3)cc2)c1)N1CCC2(CC1)OCCO2,6
pos,val,5824,POS-C038859,O=C(c1cccc(Br)c1)N1CCC(n2ccnn2)CC1,[M+H]+,62721,62723,335.0502,13,20.0,O=C(c1cc(Br)ccc1)N1CCC(n2ccnn2)CC1,9
pos,val,5825,POS-C038864,O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,[M+H]+,288922,288924,441.15666,50,20.0,O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,4
pos,val,5826,POS-C038875,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,[M+H]+,462153,462155,394.04109,82,20.0,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,7
pos,val,5827,POS-C038889,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,[M+H]+,303997,303999,393.11128,7,20.0,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,7
pos,val,5828,POS-C038898,O=C(c1cccc2ccccc12)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,[M+H]+,349859,349861,417.18336,9,15.0,O=C(c1cccc2ccccc12)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,7
pos,val,5829,POS-C038901,O=C(c1ccccc1)C1CCN(C(=O)c2nnn(-c3ccccc3)c2-n2cccc2)CC1,[M+H]+,375165,375167,426.19245,105,20.0,O=C(c1ccccc1)C1CCN(C(=O)c2nnn(-c3ccccc3)c2-n2cccc2)CC1,4
pos,val,5830,POS-C038904,O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2,[M+H]+,40794,40796,232.09682,108,20.0,O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2,7
pos,val,5831,POS-C038910,O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21,[M+H]+,340916,340918,399.17369,20,30.0,O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21,7
pos,val,5832,POS-C038920,O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1,[M+H]+,375548,375550,385.19105,4,20.0,O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1,7
pos,val,5833,POS-C038922,O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccccc2)CC1,[M+H]+,211967,211969,335.16148,68,60.0,O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccccc2)CC1,7
pos,val,5834,POS-C038926,O=C(c1ccccc1Br)N1CCN(c2ccc(N3CCCCC3)nn2)CC1,[M+H]+,291531,291533,430.1237,5,20.0,O=C(c1ccccc1Br)N1CCN(c2ccc(N3CCCCC3)nn2)CC1,5
pos,val,5835,POS-C038929,O=C(c1ccccc1C(F)(F)F)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,[M+H]+,251762,251764,396.15295,10,60.0,O=C(c1ccccc1C(F)(F)F)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,7
pos,val,5836,POS-C038938,O=C(c1ccccc1Cl)c1nccc2c1[nH]c1ccccc12,[M+H]+,198156,198158,307.06327,14,20.0,O=C(c1ccccc1Cl)c1nccc2c1[nH]c1ccccc12,7
pos,val,5837,POS-C038943,O=C(c1ccccc1O)N1CCC(c2ccco2)C1,[M+H]+,91538,91540,258.11247,40,60.0,O=C(c1ccccc1O)N1CCC(c2ccco2)C1,4
pos,val,5838,POS-C038947,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,[M+H]+,467500,467502,386.06907,22,30.0,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,4
pos,val,5839,POS-C038952,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,[M+H]+,457463,457465,305.07768,35,60.0,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,4
pos,val,5840,POS-C038956,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,[M+H]+,459619,459621,309.12674,16,20.0,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,7
pos,val,5841,POS-C038964,O=C(c1ccco1)N(CCc1cccs1)C1CCOCC1,[M+H]+,140789,140791,306.11584,64,20.0,O=C(c1ccco1)N(CCc1cccs1)C1CCOCC1,4
pos,val,5842,POS-C038969,O=C(c1ccco1)N1CCN(C(=O)c2cc3ccccc3o2)CC1,[M+H]+,204480,204482,325.11828,22,20.0,O=C(c1ccco1)N1CCN(C(=O)c2cc3ccccc3o2)CC1,7
pos,val,5843,POS-C038971,O=C(c1ccco1)N1CCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)CC1,[M+H]+,338326,338328,441.1591,22,20.0,O=C(c1ccco1)N1CCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)CC1,7
pos,val,5844,POS-C038976,O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1,[M+H]+,304239,304241,421.14189,90,20.0,O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1,7
pos,val,5845,POS-C038982,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1,[M+H]+,485809,485811,470.07021,6,15.0,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,4
pos,val,5846,POS-C038983,O=C(c1cccs1)N1CC(c2nc(-c3ccccc3)no2)C1,[M+H]+,119349,119351,312.08012,23,20.0,O=C(c1cccs1)N1CC(c2nc(-c3ccccc3)no2)C1,7
pos,val,5847,POS-C038986,O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,[M+H]+,101173,101175,303.12741,83,45.0,O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,14
pos,val,5848,POS-C038987,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,[M+H]+,514825,514827,311.12463,56,20.0,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,7
pos,val,5849,POS-C038988,O=C(c1cccs1)N1CCCSCC1CN1CCCCC1,[M+H]+,152702,152704,325.14028,20,30.0,O=C(c1cccs1)N1CCCSCC1CN1CCCCC1,7
pos,val,5850,POS-C038989,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,[M+H]+,523778,523780,347.08825,89,20.0,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,4
pos,val,5851,POS-C038990,O=C(c1cccs1)N1CCN(C(=O)N2CCCCCC2)CC1,[M+H]+,150577,150579,322.15837,7,20.0,O=C(c1cccs1)N1CCN(C(=O)N2CCCCCC2)CC1,7
pos,val,5852,POS-C038999,O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1,[M+H]+,39328,39330,326.05699,15,30.0,O=C(c1ccn[nH]1)N1CCN(c2c(Cl)cc(Cl)cn2)CC1,4
pos,val,5853,POS-C039004,O=C(c1ccnc(OC2CCOC2)c1)N1CCC(Oc2cnccn2)CC1,[M+H]+,260446,260448,371.17138,34,30.0,O=C(c1cc(OC2CCOC2)ncc1)N1CCC(Oc2nccnc2)CC1,7
pos,val,5854,POS-C039007,O=C(c1ccnc(OCC(F)F)c1)N1CCN(C(=O)N2CCOCC2)CC1,[M+H]+,186094,186096,385.16819,52,60.0,O=C(c1cc(OCC(F)F)ncc1)N1CCN(C(=O)N2CCOCC2)CC1,7
pos,val,5855,POS-C039008,O=C(c1ccnc2nc(CC3CC3)[nH]c12)N1CCOCC12CCC2,[M+H]+,225218,225220,327.18155,113,60.0,O=C(c1c2[nH]c(CC3CC3)nc2ncc1)N1CCOCC12CCC2,7
pos,val,5856,POS-C039011,O=C(c1ccncc1)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,39224,39226,321.03455,25,20.0,O=C(c1ccncc1)N1CC(Cn2cc(Br)cn2)C1,4
pos,val,5857,POS-C039015,O=C(c1ccncc1)N1c2ccccc2Sc2ccccc21,[M+H]+,198470,198472,305.07431,14,20.0,O=C(c1ccncc1)N1c2ccccc2Sc2ccccc21,7
pos,val,5858,POS-C039026,O=C(c1ccoc1)N1CCN(C2CCS(=O)(=O)CC2)CC1,[M+H]+,75575,75577,313.12165,27,60.0,O=C(c1ccoc1)N1CCN(C2CCS(=O)(=O)CC2)CC1,9
pos,val,5859,POS-C039028,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,[M+H]+,509392,509394,327.10634,17,60.0,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,7
pos,val,5860,POS-C039030,O=C(c1ccsc1)N(Cc1ccoc1)Cc1cccs1,[M+H]+,86372,86374,304.04605,22,60.0,O=C(c1ccsc1)N(Cc1ccoc1)Cc1cccs1,4
pos,val,5861,POS-C039031,O=C(c1ccsc1)N(Cc1ccsc1)Cc1ccccn1,[M+H]+,121376,121378,315.06203,37,60.0,O=C(c1ccsc1)N(Cc1ccsc1)Cc1ccccn1,7
pos,val,5862,POS-C039040,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,[M+H]+,521123,521125,309.16312,17,20.0,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,6
pos,val,5863,POS-C039062,O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1,[M+H]+,348250,348252,399.14517,14,30.0,O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1,7
pos,val,5864,POS-C039066,O=C(c1cnc2ccccc2n1)N(Cc1ccsc1)C1CC1,[M+H]+,162500,162502,310.10086,25,60.0,O=C(c1cnc2ccccc2n1)N(Cc1ccsc1)C1CC1,4
pos,val,5865,POS-C039067,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,[M+H]+,537405,537407,415.14887,11,60.0,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,7
pos,val,5866,POS-C039079,O=C(c1cncc(Br)c1)N1CCC(COc2ccc(F)cn2)C1,[M+H]+,122310,122312,380.04044,25,30.0,O=C(c1cncc(Br)c1)N1CCC(COc2ccc(F)cn2)C1,7
pos,val,5867,POS-C039081,O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,[M+H]+,242444,242446,441.06691,30,60.0,O=C(c1cc(Br)cnc1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,4
pos,val,5868,POS-C039091,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,449211,449213,322.0298,10,20.0,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,4
pos,val,5869,POS-C039094,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,[M+H]+,471907,471909,390.11723,5,30.0,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,4
pos,val,5870,POS-C039101,O=C(c1cnn2c1CCCC2)N1CCC(n2ccc(C(F)(F)F)n2)CC1,[M+H]+,179057,179059,368.16927,9,20.0,O=C(c1c2CCCCn2nc1)N1CCC(n2ccc(C(F)(F)F)n2)CC1,7
pos,val,5871,POS-C039115,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21,[M+H]+,473628,473630,331.14525,94,20.0,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,7
pos,val,5872,POS-C039127,O=C(c1csnn1)N(CCC1CC2CCC1C2)C1CC1,[M+H]+,108920,108922,292.14781,114,20.0,O=C(c1csnn1)N(CCC1CC2CCC1C2)C1CC1,7
pos,val,5873,POS-C039145,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,[M+H]+,481401,481403,444.13903,69,20.0,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,4
pos,val,5874,POS-C039156,O=C(c1ncn(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1,[M+H]+,313459,313461,347.18664,20,20.0,O=C(c1nn(-c2ccccc2)cn1)N1CCC(Cc2ccccc2)CC1,15
pos,val,5875,POS-C039165,O=C(c1nnc(N2CCC3(CCOC3)C2)n1CCc1ccccc1)N1CCCC1,[M+H]+,344617,344619,396.2394,46,60.0,O=C(c1nnc(N2CCC3(CCOC3)C2)n1CCc1ccccc1)N1CCCC1,7
pos,val,5876,POS-C039175,O=C(c1noc2c1CCCC2)N1CCn2c(Cc3cccc(Br)c3)nnc2C1,[M+H]+,281192,281194,442.08731,100,45.0,O=C(c1noc2c1CCCC2)N1CCn2c(Cc3cc(Br)ccc3)nnc2C1,4
pos,val,5877,POS-C039178,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21,[M+H]+,81886,81888,303.04993,39,20.0,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c12,4
pos,val,5878,POS-C039186,O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21,[M+H]+,81433,81435,255.06518,58,20.0,O=C1/C(=C/c2ccc(O)cc2)Oc2c1ccc(O)c2,4
pos,val,5879,POS-C039191,O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1,[M+H]+,203873,203875,277.13354,150,20.0,O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1,23
pos,val,5880,POS-C039192,O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc21,[M+H]+,336874,336876,318.18524,20,60.0,O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc12,4
pos,val,5881,POS-C039198,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,[M+H]+,349170,349172,405.12674,5,20.0,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,12
pos,val,5882,POS-C039202,O=C1C(N2CCC(Oc3ncc(Cl)cn3)CC2)CCN1C1CC1,[M+H]+,144877,144879,337.14258,6,30.0,O=C1C(N2CCC(Oc3ncc(Cl)cn3)CC2)CCN1C1CC1,7
pos,val,5883,POS-C039207,O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1ccc(Cl)c(F)c1,[M+H]+,332280,332282,435.12815,26,60.0,O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1cc(F)c(Cl)cc1,4
pos,val,5884,POS-C039226,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,[M+H]+,39111,39113,309.02332,30,60.0,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,7
pos,val,5885,POS-C039234,O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1,[M+H]+,201777,201779,409.11182,68,45.0,O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4nocc4)OC3=O)c(F)c2F)CC1,7
pos,val,5886,POS-C039237,O=C1CC(C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1,[M+H]+,136679,136681,307.12078,9,20.0,O=C1CC(C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1,4
pos,val,5887,POS-C039242,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,[M+H]+,17602,17604,253.12952,18,20.0,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,4
pos,val,5888,POS-C039247,O=C1CC(C(=O)O)c2ccccc2N1,[M+H]+,9845,9847,192.06552,13,30.0,O=C1CC(C(=O)O)c2ccccc2N1,4
pos,val,5889,POS-C039252,O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1,[M+H]+,245456,245458,431.1047,15,20.0,O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1,7
pos,val,5890,POS-C039255,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,[M+H]+,524670,524672,317.14958,12,20.0,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,4
pos,val,5891,POS-C039266,O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl,[M+H]+,374839,374841,499.09114,100,60.0,O=C1CC(c2ccc(N3CCOCC3)cc2)(c2cscc2)NC(=O)C1Sc1ccccc1Cl,4
pos,val,5892,POS-C039272,O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3ccccc3)c(O)c21,[M+H]+,304580,304582,332.12812,46,60.0,O=C1CC(c2ccccc2)Cc2c1c(O)c(-c1ccccc1)c(=O)[nH]2,4
pos,val,5893,POS-C039275,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,[M+H]+,84563,84565,241.08592,54,20.0,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,4
pos,val,5894,POS-C039284,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,[M+H]+,466176,466178,310.11862,17,20.0,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,7
pos,val,5895,POS-C039295,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,[M+H]+,466201,466203,310.11862,18,30.0,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,4
pos,val,5896,POS-C039300,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,[M+H]+,162533,162535,310.10086,66,20.0,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,4
pos,val,5897,POS-C039301,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,[M+H]+,465525,465527,363.01201,33,45.0,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,12
pos,val,5898,POS-C039319,O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1,[M+H]+,38700,38702,261.08698,19,15.0,O=C1CCC(N2Cc3c(ccc(O)c3)C2=O)C(=O)N1,4
pos,val,5899,POS-C039337,O=C1CCCC(Cc2nc(COc3ccc(Cl)c(F)c3)no2)N1,[M+H]+,89199,89201,340.08587,80,20.0,O=C1CCCC(Cc2nc(COc3cc(F)c(Cl)cc3)no2)N1,4
pos,val,5900,POS-C039353,O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1,[M+H]+,317683,317685,385.15804,114,20.0,O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1,7
pos,val,5901,POS-C039355,O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2,[M+H]+,235860,235862,318.2176,13,20.0,O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2,15
pos,val,5902,POS-C039372,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34,[M+H]+,113541,113543,265.19105,12,20.0,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34,6
pos,val,5903,POS-C039374,O=C1CCC[C@H](C(=O)N2CCN(c3cccc(F)c3F)CC2)N1,[M+H]+,137197,137199,324.15181,9,30.0,O=C1CCC[C@H](C(=O)N2CCN(c3c(F)c(F)ccc3)CC2)N1,4
pos,val,5904,POS-C039380,O=C1CCC[C@H](C(=O)Nc2ccc(Cl)cc2OC(F)F)N1,[M+H]+,39376,39378,319.06555,16,20.0,O=C1CCC[C@H](C(=O)Nc2c(OC(F)F)cc(Cl)cc2)N1,4
pos,val,5905,POS-C039390,O=C1CCCc2cc(NCc3ccn(-c4ccccc4)n3)ccc2N1,[M+H]+,282885,282887,333.17099,49,60.0,O=C1CCCc2c(ccc(NCc3nn(-c4ccccc4)cc3)c2)N1,7
pos,val,5906,POS-C039395,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,[M+H]+,470261,470263,302.1863,113,20.0,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,7
pos,val,5907,POS-C039398,O=C1CCOCCN1CCN1CCCC(COc2ncccn2)C1,[M+H]+,196018,196020,335.20777,11,60.0,O=C1CCOCCN1CCN1CCCC(COc2ncccn2)C1,4
pos,val,5908,POS-C039401,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,[M+H]+,146903,146905,364.16154,26,30.0,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,4
pos,val,5909,POS-C039408,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1,[M+H]+,494521,494523,479.13255,45,20.0,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,7
pos,val,5910,POS-C039409,O=C1CCc2cc(C(=O)N3CCOc4cccc(F)c4C3)c(F)cc2N1,[M+H]+,241182,241184,359.12018,14,30.0,O=C1CCc2cc(C(=O)N3CCOc4c(C3)c(F)ccc4)c(F)cc2N1,4
pos,val,5911,POS-C039413,O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1,[M+H]+,293286,293288,369.19212,44,20.0,O=C1CCc2c(ccc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)c2)N1,4
pos,val,5912,POS-C039423,O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1,[M+H]+,54500,54502,348.99308,6,20.0,O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1,4
pos,val,5913,POS-C039432,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,[M+H]+,63967,63969,258.1237,33,20.0,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,4
pos,val,5914,POS-C039461,O=C1CN(c2ncc(Br)cn2)CCN1Cc1ccccc1,[M+H]+,89081,89083,347.0502,22,20.0,O=C1CN(c2ncc(Br)cn2)CCN1Cc1ccccc1,4
pos,val,5915,POS-C039471,O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1,[M+H]+,4,6,312.00906,32,45.0,O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1,9
pos,val,5916,POS-C039477,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,[M+H]+,492025,492027,390.18122,92,20.0,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,4
pos,val,5917,POS-C039482,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,[M+H]+,469022,469024,430.08341,150,20.0,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,4
pos,val,5918,POS-C039484,O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1,[M+H]+,66524,66526,261.12337,10,15.0,O=C1COc2c(cc(C(=O)N3CCCCC3)cc2)N1,6
pos,val,5919,POS-C039493,O=C1CSC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=N1,[M+H]+,61048,61050,330.08824,111,20.0,O=C1CSC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=N1,7
pos,val,5920,POS-C039498,O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1,[M+H]+,184028,184030,396.10462,55,60.0,O=C1CSc2c(cc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2)N1,4
pos,val,5921,POS-C039501,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21,[M+H]+,84756,84758,273.07575,60,20.0,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21,4
pos,val,5922,POS-C039506,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,[M+H]+,313028,313030,335.1754,150,20.0,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,5
pos,val,5923,POS-C039510,O=C1Cc2c(C(=O)N3CCCCCC3)ccnc2N1,[M+H]+,68732,68734,260.13935,92,20.0,O=C1Cc2c(C(=O)N3CCCCCC3)ccnc2N1,4
pos,val,5924,POS-C039512,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,[M+H]+,116137,116139,327.01275,27,20.0,O=C1Cc2c([nH]c3c2cc(Br)cc3)-c2ccccc2N1,4
pos,val,5925,POS-C039517,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,[M+H]+,310393,310395,413.11974,20,45.0,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,25
pos,val,5926,POS-C039519,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,[M+H]+,495705,495707,447.17369,52,20.0,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,4
pos,val,5927,POS-C039527,O=C1NC(=NCc2cccs2)S/C1=C\c1ccc2ncccc2c1,[M+H]+,199354,199356,352.05728,31,30.0,O=C1NC(=NCc2cccs2)S/C1=C\c1cc2cccnc2cc1,7
pos,val,5928,POS-C039529,O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,[M+H]+,198197,198199,334.06447,12,20.0,O=C1NC(=O)/C(=C/c2cc3c(-c4ccncc4)ccnc3cc2)S1,3
pos,val,5929,POS-C039530,O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1,[M+H]+,208035,208037,384.11249,6,45.0,O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3cnc(N4CCNCC4)cc3)c2)S1,2
pos,val,5930,POS-C039537,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,[M+H]+,73049,73051,316.14672,20,30.0,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,4
pos,val,5931,POS-C039541,O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12,[M+H]+,73055,73057,316.14672,16,20.0,O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12,4
pos,val,5932,POS-C039543,O=C1NC(CCSc2ccc(Cl)cc2)Oc2ccccc21,[M+H]+,120305,120307,320.05065,58,20.0,O=C1NC(CCSc2ccc(Cl)cc2)Oc2ccccc21,4
pos,val,5933,POS-C039547,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1,[M+H]+,168800,168802,324.1455,63,20.0,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1,4
pos,val,5934,POS-C039555,O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1,[M+H]+,170261,170263,348.11095,56,20.0,O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1,9
pos,val,5935,POS-C039567,O=C1NCCCC1N1CCN(c2ccc(C(F)(F)F)cn2)CC1,[M+H]+,102339,102341,329.15837,18,45.0,O=C1NCCCC1N1CCN(c2ccc(C(F)(F)F)cn2)CC1,7
pos,val,5936,POS-C039569,O=C1NCCCC1N1CCOC(C(=O)N2CCSCC2)C1,[M+H]+,78695,78697,314.15329,9,20.0,O=C1NCCCC1N1CCOC(C(=O)N2CCSCC2)C1,7
pos,val,5937,POS-C039581,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,[M+H]+,486836,486838,396.13764,35,20.0,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,7
pos,val,5938,POS-C039582,O=C1NCCCn2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21,[M+H]+,255168,255170,443.13592,22,20.0,O=C1NCCCn2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21,7
pos,val,5939,POS-C039583,O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21,[M+H]+,126257,126259,404.08864,15,20.0,O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21,7
pos,val,5940,POS-C039601,O=C1NCCSc2c1sc1ccc(O)cc21,[M+H]+,505092,505094,252.01475,140,20.0,O=C1NCCSc2c1sc1c2cc(O)cc1,4
pos,val,5941,POS-C039608,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,[M+H]+,402610,402612,476.25079,11,45.0,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,7
pos,val,5942,POS-C039618,O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12,[M+H]+,105643,105645,245.16484,90,20.0,O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12,7
pos,val,5943,POS-C039626,O=C1Nc2cc(Cl)ccc2C12CCNCC2,[M+H]+,24994,24996,237.07892,150,20.0,O=C1Nc2c(ccc(Cl)c2)C12CCNCC2,10
pos,val,5944,POS-C039627,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,[M+H]+,304434,304436,356.15059,39,60.0,O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3,3
pos,val,5945,POS-C039635,O=C1Nc2ccccc2/C1=C/c1ccccn1,[M+H]+,55607,55609,223.08659,150,20.0,O=C1Nc2ccccc2/C1=C/c1ccccn1,4
pos,val,5946,POS-C039637,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1,[M+H]+,392692,392694,444.22817,50,60.0,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3cc4c(cc3)CCC4)C2)CC1,7
pos,val,5947,POS-C039638,O=C1Nc2ccccc2C1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1,[M+H]+,397630,397632,466.17613,6,20.0,O=C1Nc2ccccc2C1C1CCN(C(=O)c2cc(N3C(=O)c4ccccc4C3=O)ccc2)CC1,4
pos,val,5948,POS-C039641,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,[M+H]+,398382,398384,502.20714,115,20.0,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4c(cc(F)cc4)s3)CC2)N1,7
pos,val,5949,POS-C039643,O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2cccc(Cl)c2)CC1,[M+H]+,312254,312256,384.14733,7,30.0,O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2cc(Cl)ccc2)CC1,7
pos,val,5950,POS-C039645,O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc([C@@H]3CCCNC3)c2CO1,[M+H]+,339712,339714,396.19178,25,30.0,O=C1Nc2c(CO1)c([C@@H]1CCCNC1)cc(-c1c(O)cccc1OCC1CC1)n2,7
pos,val,5951,POS-C039648,O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1,[M+H]+,46199,46201,325.11426,31,20.0,O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1,4
pos,val,5952,POS-C039661,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc3cccc1c23,[M+H]+,361464,361466,383.0914,47,20.0,O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c3c1cccc3ccc2,3
pos,val,5953,POS-C039666,O=C1OCC(c2ccccc2)=C1Cc1ccccc1,[M+H]+,160456,160458,251.10666,17,60.0,O=C1OCC(c2ccccc2)=C1Cc1ccccc1,4
pos,val,5954,POS-C039668,O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1,[M+H]+,203969,203971,325.10053,12,20.0,O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1,7
pos,val,5955,POS-C039673,O=C1OCCN1C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1,[M+H]+,39377,39379,336.07211,106,20.0,O=C1OCCN1C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1,7
pos,val,5956,POS-C039674,O=C1OCCN1C1CCN(c2ncnc3ccc(Cl)cc23)C1,[M+H]+,89551,89553,319.09563,51,20.0,O=C1OCCN1C1CCN(c2ncnc3ccc(Cl)cc23)C1,5
pos,val,5957,POS-C039679,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,[M+H]+,325365,325367,384.2394,28,45.0,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,25
pos,val,5958,POS-C039683,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,[M+H]+,493144,493146,427.21622,105,20.0,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,9
pos,val,5959,POS-C039688,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,[M+H]+,548488,548490,484.11371,17,30.0,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,7
pos,val,5960,POS-C039693,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,[M+H]+,404921,404923,557.10784,6,20.0,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,7
pos,val,5961,POS-C039706,O=C1c2ccccc2C(=O)N1CC(=O)N1CCCc2ccccc21,[M+H]+,241694,241696,321.12337,48,20.0,O=C1c2ccccc2C(=O)N1CC(=O)N1CCCc2ccccc21,7
pos,val,5962,POS-C039712,O=C1c2ccccc2C(=O)N1CCn1ccc(-c2cccnc2)n1,[M+H]+,200677,200679,319.11895,35,60.0,O=C1c2ccccc2C(=O)N1CCn1ccc(-c2cccnc2)n1,7
pos,val,5963,POS-C039713,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,[M+H]+,466156,466158,310.11862,56,60.0,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,7
pos,val,5964,POS-C039723,O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21,[M+H]+,383342,383344,377.16484,11,30.0,O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12,4
pos,val,5965,POS-C039724,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,[M+H]+,316451,316453,322.18016,12,15.0,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,7
pos,val,5966,POS-C039734,O=Cc1c[nH]c2ccccc12,[M+H]+,444808,444810,146.06004,32,30.0,O=Cc1c[nH]c2ccccc12,4
pos,val,5967,POS-C039741,O=Nc1c(-c2c(O)[nH]c3ccc(F)cc23)[nH]c2ccccc12,[M+H]+,115998,116000,296.08298,26,60.0,O=Nc1c(-c2c(O)[nH]c3c2cc(F)cc3)[nH]c2ccccc12,4
pos,val,5968,POS-C039744,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,[M+H]+,460569,460571,248.08184,31,60.0,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,4
pos,val,5969,POS-C039746,O=P1(N(CCCl)CCCl)OCCCN1CCCl,[M+H]+,443455,443457,323.02442,57,20.0,O=P1(N(CCCl)CCCl)OCCCN1CCCl,4
pos,val,5970,POS-C039752,O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1,[M+H]+,196476,196478,370.16174,48,45.0,O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1,7
pos,val,5971,POS-C039773,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,[M+H]+,515394,515396,318.17336,15,20.0,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,4
pos,val,5972,POS-C039778,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,[M+H]+,464226,464228,310.14714,22,30.0,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,7
pos,val,5973,POS-C039787,O=S(=O)(CCn1cc(C2CC2)nn1)C1CCCCC1,[M+H]+,51997,51999,284.14272,24,20.0,O=S(=O)(CCn1cc(C2CC2)nn1)C1CCCCC1,7
pos,val,5974,POS-C039788,O=S(=O)(CCn1cc(C2CC2)nn1)c1ccccc1,[M+H]+,43503,43505,278.09577,31,60.0,O=S(=O)(CCn1cc(C2CC2)nn1)c1ccccc1,7
pos,val,5975,POS-C039791,O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1,[M+H]+,56375,56377,324.06128,8,20.0,O=S(=O)(Cc1c(F)ccc(F)c1)Nc1cc2ccnn2cc1,4
pos,val,5976,POS-C039793,O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1,[M+H]+,76391,76393,377.0529,33,60.0,O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1,4
pos,val,5977,POS-C039799,O=S(=O)(Cc1cccc(Cl)c1)N1CCC(COc2ccc(F)cn2)C1,[M+H]+,170096,170098,385.07835,26,30.0,O=S(=O)(Cc1cccc(Cl)c1)N1CCC(COc2ccc(F)cn2)C1,7
pos,val,5978,POS-C039814,O=S(=O)(N1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1,[M+H]+,75081,75083,330.10375,25,60.0,O=S(=O)(N1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1,4
pos,val,5979,POS-C039815,O=S(=O)(N1CCCC1)N1CCN(c2ccccc2F)CC1,[M+H]+,75209,75211,314.1333,14,20.0,O=S(=O)(N1CCCC1)N1CCN(c2ccccc2F)CC1,7
pos,val,5980,POS-C039828,O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,[M+H]+,215964,215966,463.03143,22,20.0,O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,4
pos,val,5981,POS-C039837,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,[M+H]+,451734,451736,310.06784,12,20.0,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,7
pos,val,5982,POS-C039838,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,[M+H]+,113857,113859,325.16927,76,20.0,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,7
pos,val,5983,POS-C039839,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,[M+H]+,212927,212929,449.08111,20,20.0,O=S(=O)(NC1CCNCC1)c1c(C(F)(F)F)ccc(S(=O)(=O)c2ccccc2)c1,3
pos,val,5984,POS-C039846,O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2,[M+H]+,353599,353601,457.12502,43,20.0,O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2,7
pos,val,5985,POS-C039847,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,[M+H]+,512736,512738,368.02887,16,15.0,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,4
pos,val,5986,POS-C039856,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,[M+H]+,471363,471365,324.16279,21,30.0,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,7
pos,val,5987,POS-C039864,O=S(=O)(NCCN1CCOCC1)c1c(F)cccc1F,[M+H]+,29039,29041,307.09225,64,60.0,O=S(=O)(NCCN1CCOCC1)c1c(F)cccc1F,7
pos,val,5988,POS-C039869,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,[M+H]+,452381,452383,311.11724,59,20.0,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,6
pos,val,5989,POS-C039872,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,[M+H]+,69252,69254,308.10634,10,30.0,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,7
pos,val,5990,POS-C039874,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,[M+H]+,302833,302835,428.08749,4,45.0,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,2
pos,val,5991,POS-C039876,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,[M+H]+,8763,8765,332.93616,28,60.0,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,7
pos,val,5992,POS-C039878,O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2,[M+H]+,282512,282514,385.1039,39,20.0,O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2,7
pos,val,5993,POS-C039880,O=S(=O)(NCc1cccnn1)c1ccccc1Br,[M+H]+,10044,10046,327.97499,34,60.0,O=S(=O)(NCc1nnccc1)c1ccccc1Br,4
pos,val,5994,POS-C039883,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,[M+H]+,448935,448937,316.99128,13,20.0,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,4
pos,val,5995,POS-C039884,O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2,[M+H]+,61761,61763,307.0747,18,30.0,O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2,4
pos,val,5996,POS-C039896,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2,[M+H]+,515952,515954,331.0747,16,45.0,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,3
pos,val,5997,POS-C039899,O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1,[M+H]+,20368,20370,312.96409,11,20.0,O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1,4
pos,val,5998,POS-C039913,O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc2c(c1)OCO2,[M+H]+,280411,280413,398.1169,11,60.0,O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc2c(c1)OCO2,7
pos,val,5999,POS-C039923,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1,[M+H]+,40003,40005,347.07841,10,20.0,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1,7
pos,val,6000,POS-C039927,O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1,[M+H]+,82619,82621,303.0598,21,20.0,O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1,7
pos,val,6001,POS-C039928,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,[M+H]+,65307,65309,342.06737,18,20.0,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,4
pos,val,6002,POS-C039937,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,[M+H]+,444015,444017,308.93205,23,30.0,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,4
pos,val,6003,POS-C039938,O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1,[M+H]+,6862,6864,308.99738,53,20.0,O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1,4
pos,val,6004,POS-C039939,O=S(=O)(O)CC(O)CN1CCN(CCO)CC1,[M+H]+,443659,443661,269.11657,64,20.0,O=S(=O)(O)CC(O)CN1CCN(CCO)CC1,7
pos,val,6005,POS-C039940,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,[M+H]+,436574,436576,303.0679,6,20.0,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,4
pos,val,6006,POS-C039956,O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)o1)N1CCOCC1,[M+H]+,43762,43764,326.08052,36,60.0,O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)o1)N1CCOCC1,4
pos,val,6007,POS-C039958,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,[M+H]+,558238,558240,310.95181,18,60.0,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,7
pos,val,6008,POS-C039969,O=S(=O)(c1ccc2c(c1)-c1oncc1CO2)N1CCN(c2ccc(F)cc2)CC1,[M+H]+,277611,277613,416.10748,18,30.0,O=S(=O)(c1ccc2c(c1)-c1oncc1CO2)N1CCN(c2ccc(F)cc2)CC1,4
pos,val,6009,POS-C039972,O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nnnn2-c2ccccc2)CC1,[M+H]+,341401,341403,439.19107,26,60.0,O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nnnn2-c2ccccc2)CC1,7
pos,val,6010,POS-C039991,O=S(=O)(c1cccc(-c2nnc3n2CCCC3)c1)N1CCCC1,[M+H]+,143378,143380,333.13797,33,60.0,O=S(=O)(c1cccc(-c2nnc3CCCCn32)c1)N1CCCC1,5
pos,val,6011,POS-C039992,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,[M+H]+,506477,506479,304.02497,28,20.0,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,4
pos,val,6012,POS-C040006,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,[M+H]+,68876,68878,292.11142,13,15.0,O=S(=O)(c1c2ccncc2ccc1)N1CCCNCC1,15
pos,val,6013,POS-C040008,O=S(=O)(c1cccc2cnccc12)N1CCOCC1,[M+H]+,42219,42221,279.07979,51,20.0,O=S(=O)(c1c2ccncc2ccc1)N1CCOCC1,7
pos,val,6014,POS-C040011,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,[M+H]+,467955,467957,384.0734,14,20.0,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,4
pos,val,6015,POS-C040013,O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,[M+H]+,384152,384154,493.12502,91,20.0,O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,4
pos,val,6016,POS-C040018,O=S(=O)(c1ccccc1)N1CCN(CC(O)c2ccco2)CC1,[M+H]+,142977,142979,337.12165,127,20.0,O=S(=O)(c1ccccc1)N1CCN(CC(O)c2ccco2)CC1,7
pos,val,6017,POS-C040028,O=S(=O)(c1ccccc1)n1ccc2ncccc21,[M+H]+,36182,36184,259.05357,7,20.0,O=S(=O)(c1ccccc1)n1ccc2ncccc21,4
pos,val,6018,POS-C040037,O=S(=O)(c1cccnc1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,[M+H]+,126278,126280,400.10496,14,45.0,O=S(=O)(c1cccnc1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,6
pos,val,6019,POS-C040048,O=S(=O)(c1cccs1)N1CCCN(C2CCC2)CC1,[M+H]+,51059,51061,301.1039,11,20.0,O=S(=O)(c1cccs1)N1CCCN(C2CCC2)CC1,7
pos,val,6020,POS-C040050,O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1,[M+H]+,209560,209562,424.06179,9,20.0,O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1,7
pos,val,6021,POS-C040051,O=S(=O)(c1cccs1)N1CCN(c2ncccn2)CC1,[M+H]+,26990,26992,311.06309,33,30.0,O=S(=O)(c1cccs1)N1CCN(c2ncccn2)CC1,7
pos,val,6022,POS-C040055,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,[M+H]+,535835,535837,392.1461,71,20.0,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,7
pos,val,6023,POS-C040060,O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1,[M+H]+,126207,126209,388.09372,104,60.0,O=S(=O)(c1c(Nc2cccc(C(F)(F)F)c2)ccnc1)N1CCOCC1,7
pos,val,6024,POS-C040077,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1,[M+H]+,287265,287267,419.10938,35,60.0,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1,7
pos,val,6025,POS-C040086,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,[M+H]+,492222,492224,426.1646,3,20.0,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,4
pos,val,6026,POS-C040090,O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,[M+H]+,170325,170327,396.07793,26,30.0,O=[N+]([O-])c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc(Cl)c1,4
pos,val,6027,POS-C040092,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,[M+H]+,36236,36238,303.05464,14,20.0,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,7
pos,val,6028,POS-C040100,O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1,[M+H]+,54237,54239,274.03778,37,45.0,O=[N+]([O-])c1cc2c(cc1)nc(-c1ccc(Cl)cc1)[nH]2,4
pos,val,6029,POS-C040103,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2,[M+H]+,477846,477848,437.10673,49,60.0,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,7
pos,val,6030,POS-C040123,O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2,[M+H]+,340544,340546,417.20966,150,20.0,O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2c3c(F)cc(F)c2)nc2c1CCCC2,3
pos,val,6031,POS-C040142,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,[M+H]+,509181,509183,301.07537,10,20.0,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,4
pos,val,6032,POS-C040143,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,[M+H]+,398533,398535,462.23514,46,20.0,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,13
pos,val,6033,POS-C040145,O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1,[M+H]+,413658,413660,552.25064,10,60.0,O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3c(-c4ccccc4)nc4cc5ncnc5cc4[nH]3)cc2)CC1,3
pos,val,6034,POS-C040164,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,[M+H]+,451962,451964,273.14583,74,20.0,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,7
pos,val,6035,POS-C040167,O=c1[nH]ncc(N/N=C\c2c(OCc3ccccc3)ccc3ccccc23)c1Br,[M+H]+,328450,328452,449.06076,62,60.0,O=c1[nH]ncc(N/N=C\c2c(OCc3ccccc3)ccc3ccccc23)c1Br,4
pos,val,6036,POS-C040188,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,[M+H]+,307604,307606,318.14885,37,75.0,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,7
pos,val,6037,POS-C040190,O=c1c(-c2ccccc2)nnc2sc(Cc3ccccc3)nn12,[M+H]+,157073,157075,321.08046,26,45.0,O=c1c(-c2ccccc2)nnc2sc(Cc3ccccc3)nn12,7
pos,val,6038,POS-C040192,O=c1c(Br)c(NCCc2ccccn2)cnn1-c1ccccn1,[M+H]+,119778,119780,372.04545,42,20.0,O=c1c(Br)c(NCCc2ccccn2)cnn1-c1ccccn1,7
pos,val,6039,POS-C040198,O=c1c(Cl)c(N2CCCCC2)cnn1-c1cccc(Cl)n1,[M+H]+,60310,60312,325.06174,10,20.0,O=c1c(Cl)c(N2CCCCC2)cnn1-c1cccc(Cl)n1,12
pos,val,6040,POS-C040199,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,[M+H]+,465753,465755,312.08982,5,15.0,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,7
pos,val,6041,POS-C040206,O=c1c(NCc2cccs2)nccn1-c1ccc(Br)cc1,[M+H]+,83025,83027,361.99572,24,60.0,O=c1c(NCc2cccs2)nccn1-c1ccc(Br)cc1,4
pos,val,6042,POS-C040218,O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,[M+H]+,81524,81526,255.06518,92,20.0,O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,5
pos,val,6043,POS-C040228,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M+H]+,278733,278735,435.09219,150,20.0,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,4
pos,val,6044,POS-C040231,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,[M+H]+,309718,309720,481.09767,47,60.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,4
pos,val,6045,POS-C040244,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M+H]+,410908,410910,743.20292,24,60.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,4
pos,val,6046,POS-C040248,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M+H]+,386597,386599,581.1501,17,15.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,7
pos,val,6047,POS-C040255,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1,[M+H]+,462704,462706,299.15025,64,60.0,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,7
pos,val,6048,POS-C040256,O=c1c2[nH]c3ccccc3c2cnn1Cc1ccccn1,[M+H]+,117620,117622,277.10839,129,20.0,O=c1c2c(cnn1Cc1ccccn1)c1ccccc1[nH]2,7
pos,val,6049,POS-C040263,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2,[M+H]+,83532,83534,367.06709,32,45.0,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2,4
pos,val,6050,POS-C040275,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,[M+H]+,508676,508678,261.03936,26,60.0,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,5
pos,val,6051,POS-C040288,O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1,[M+H]+,156173,156175,306.08732,58,60.0,O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1,12
pos,val,6052,POS-C040299,O=c1c2ccccc2ncn1CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,[M+H]+,336441,336443,442.14312,8,20.0,O=c1c2ccccc2ncn1CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,7
pos,val,6053,POS-C040311,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(F)cc1,[M+H]+,347470,347472,401.12084,78,20.0,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(F)cc1,5
pos,val,6054,POS-C040319,O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2,[M+H]+,328017,328019,440.08079,9,30.0,O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2,4
pos,val,6055,POS-C040321,O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1,[M+H]+,166993,166995,361.1129,131,20.0,O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1,4
pos,val,6056,POS-C040323,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1,[M+H]+,532471,532473,418.11215,100,20.0,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,7
pos,val,6057,POS-C040324,O=c1c2nnn(-c3ccccc3)c2ncn1Cc1cnoc1C1CC1,[M+H]+,160371,160373,335.1251,41,60.0,O=c1c2c(ncn1Cc1c(C3CC3)onc1)n(-c1ccccc1)nn2,4
pos,val,6058,POS-C040370,O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)C4)cc(O)c12,[M+H]+,405030,405032,543.12857,14,20.0,O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3c(O)c4c(C[C@H](O)[C@@H](c5ccc(O)cc5)O4)c(O)c3)cc(O)c12,7
pos,val,6059,POS-C040372,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,[M+H]+,486519,486521,449.10784,6,60.0,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,3
pos,val,6060,POS-C040374,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,[M+H]+,410874,410876,727.20801,15,60.0,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,4
pos,val,6061,POS-C040377,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,[M+H]+,494498,494500,457.10619,4,45.0,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,2
pos,val,6062,POS-C040378,O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1,[M+H]+,304638,304640,396.07226,124,20.0,O=c1cc(-c2c3Sc4ccccc4Sc3ccc2)oc(N2CCOCC2)c1,5
pos,val,6063,POS-C040384,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,[M+H]+,551147,551149,549.16027,150,20.0,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,7
pos,val,6064,POS-C040385,O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12,[M+H]+,81668,81670,271.0601,3,20.0,O=c1cc(-c2ccccc2)oc2c1c(O)cc(O)c2O,5
pos,val,6065,POS-C040389,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,[M+H]+,477544,477546,273.09101,25,60.0,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,14
pos,val,6066,POS-C040390,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,[M+H]+,81615,81617,271.0601,76,20.0,O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2,10
pos,val,6067,POS-C040404,O=c1cc(C2CC2)ncn1CCNc1ncc(Br)cn1,[M+H]+,41100,41102,336.04545,10,20.0,O=c1cc(C2CC2)ncn1CCNc1ncc(Br)cn1,7
pos,val,6068,POS-C040411,O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12,[M+H]+,391381,391383,445.1922,141,20.0,O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12,7
pos,val,6069,POS-C040420,O=c1cc(N2CCC(N3CCCCC3)CC2)c2ccccc2o1,[M+H]+,263937,263939,313.19105,74,20.0,O=c1cc(N2CCC(N3CCCCC3)CC2)c2ccccc2o1,4
pos,val,6070,POS-C040426,O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12,[M+H]+,244527,244529,372.09002,90,20.0,O=c1cc(N2CCOCC2)oc2c1scc2-c1cc2c(cc1)OCCO2,5
pos,val,6071,POS-C040443,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1,[M+H]+,285068,285070,384.13764,21,30.0,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1,7
pos,val,6072,POS-C040450,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,[M+H]+,515665,515667,341.09121,26,30.0,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,7
pos,val,6073,POS-C040451,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,[M+H]+,467127,467129,321.14583,104,20.0,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,7
pos,val,6074,POS-C040467,O=c1ccc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2[nH]1,[M+H]+,295479,295481,368.2081,48,60.0,O=c1ccc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)[nH]1,7
pos,val,6075,POS-C040475,O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1,[M+H]+,362657,362659,501.10275,11,20.0,O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1,3
pos,val,6076,POS-C040477,O=c1ccc2nccc3c4ccccc4n1c23,[M+H]+,80309,80311,221.07094,26,60.0,O=c1ccc2c3c(ccn2)c2ccccc2n13,5
pos,val,6077,POS-C040490,O=c1ccccn1S(=O)(=O)c1cc(Cl)ccc1Cl,[M+H]+,19553,19555,303.95964,26,20.0,O=c1ccccn1S(=O)(=O)c1cc(Cl)ccc1Cl,4
pos,val,6078,POS-C040504,O=c1nc(-c2ccccn2)sc2ccccc12,[M+H]+,54384,54386,241.04301,12,20.0,O=c1nc(-c2ccccn2)sc2ccccc12,4
pos,val,6079,POS-C040523,O=c1nc(SCc2ccncc2)c2c(n1CCO)CCC2,[M+H]+,96387,96389,304.11142,150,20.0,O=c1nc(SCc2ccncc2)c2c(n1CCO)CCC2,4
pos,val,6080,POS-C040526,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12,[M+H]+,57227,57229,290.06908,32,20.0,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1c2cc(Cl)cc1,4
pos,val,6081,POS-C040538,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,[M+H]+,472507,472509,312.10528,66,20.0,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,4
pos,val,6082,POS-C040544,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,[M+H]+,460541,460543,305.00337,6,20.0,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,3
pos,val,6083,POS-C040553,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,[M+H]+,323575,323577,310.21654,100,20.0,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,15
pos,val,6084,POS-C040556,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,[M+H]+,301727,301729,302.24784,27,30.0,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,7
pos,val,6085,POS-C040570,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,[M+H]+,546494,546496,369.26489,59,60.0,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,7
pos,val,6086,POS-C040579,OC(CNc1ncc(Cl)cn1)c1csc2ccccc12,[M+H]+,57427,57429,306.04624,35,15.0,OC(CNc1ncc(Cl)cn1)c1csc2ccccc12,4
pos,val,6087,POS-C040585,OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1,[M+H]+,372436,372438,370.27405,6,20.0,OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1,4
pos,val,6088,POS-C040587,OC(COc1ccc(-c2nnco2)cc1)CN1CCOCC1,[M+H]+,103326,103328,306.14483,71,45.0,OC(COc1ccc(-c2nnco2)cc1)CN1CCOCC1,7
pos,val,6089,POS-C040591,OC(COc1ccc2oc3c(c2c1)CCCC3)CN1CCN(c2ccccc2)CC1,[M+H]+,379822,379824,407.23292,113,45.0,OC(COc1cc2c(cc1)oc1c2CCCC1)CN1CCN(c2ccccc2)CC1,4
pos,val,6090,POS-C040593,OC(COc1ccccc1-c1ccccc1)CN1CCCCCC1,[M+H]+,323724,323726,326.21146,8,45.0,OC(COc1ccccc1-c1ccccc1)CN1CCCCCC1,7
pos,val,6091,POS-C040606,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,[M+H]+,524261,524263,254.15394,24,15.0,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,7
pos,val,6092,POS-C040607,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,[M+H]+,541894,541896,304.16959,12,60.0,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,7
pos,val,6093,POS-C040632,OC1CCC(Oc2cccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1,[M+H]+,311619,311621,376.1768,150,20.0,OC1CCC(Oc2cccc3cnc(Nc4cc5c(cc4)nc[nH]5)nc23)CC1,7
pos,val,6094,POS-C040636,OC1CCCN(c2ncc(-c3ccccc3)s2)CC1,[M+H]+,99865,99867,275.12126,19,20.0,OC1CCCN(c2ncc(-c3ccccc3)s2)CC1,7
pos,val,6095,POS-C040638,OC1CCN(C2CCN(c3nc4ccccc4s3)CC2)C1,[M+H]+,146128,146130,304.14781,42,60.0,OC1CCN(C2CCN(c3nc4ccccc4s3)CC2)C1,4
pos,val,6096,POS-C040647,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1,[M+H]+,548555,548557,353.16484,61,60.0,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,7
pos,val,6097,POS-C040654,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,[M+H]+,450448,450450,314.10144,10,20.0,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,15
pos,val,6098,POS-C040659,OCC1CCCN(c2ncc3cc(Br)ccc3n2)C1,[M+H]+,65031,65033,322.05495,50,60.0,OCC1CCCN(c2ncc3cc(Br)ccc3n2)C1,4
pos,val,6099,POS-C040660,OCC1CCCN(c2ncnc3ccc(Br)cc23)C1,[M+H]+,65035,65037,322.05495,60,60.0,OCC1CCCN(c2ncnc3ccc(Br)cc23)C1,5
pos,val,6100,POS-C040668,OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1,[M+H]+,345013,345015,355.238,12,20.0,OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1,7
pos,val,6101,POS-C040671,OCCCc1nc(O)c2ccccc2n1,[M+H]+,13109,13111,205.09715,26,45.0,OCCCc1nc(O)c2ccccc2n1,7
pos,val,6102,POS-C040684,OCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,[M+H]+,134015,134017,326.14747,10,20.0,OCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,5
pos,val,6103,POS-C040687,OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1,[M+H]+,163119,163121,422.03733,31,30.0,OCCNCc1c(OCc2cc(C(F)(F)F)c(F)cc2)ccc(Br)c1,4
pos,val,6104,POS-C040690,OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1,[M+H]+,161376,161378,327.10071,58,60.0,OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1,6
pos,val,6105,POS-C040696,OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1,[M+H]+,125444,125446,302.10547,150,20.0,OCCNc1nc2ccccc2n1Cc1cc(Cl)ccc1,7
pos,val,6106,POS-C040698,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,[M+H]+,322610,322612,375.18338,9,20.0,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,12
pos,val,6107,POS-C040706,OCCn1cc(Nc2ccc3nnc(-c4ccccc4)n3n2)cn1,[M+H]+,124927,124929,322.14108,150,20.0,OCCn1cc(Nc2nn3c(-c4ccccc4)nnc3cc2)cn1,7
pos,val,6108,POS-C040710,OC[C@@H]1CCCN2CCCC[C@H]12,[M+H]+,6000,6002,170.15394,53,60.0,OC[C@@H]1CCCN2CCCC[C@H]12,5
pos,val,6109,POS-C040711,OC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F,[M+H]+,45231,45233,260.12568,11,20.0,OC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F,7
pos,val,6110,POS-C040724,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,288537,288539,407.13366,15,20.0,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(O)c(O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,4
pos,val,6111,POS-C040734,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,97509,97511,348.13025,4,20.0,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,7
pos,val,6112,POS-C040735,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,510898,510900,338.14589,37,60.0,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,4
pos,val,6113,POS-C040736,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,257419,257421,384.16663,23,60.0,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O,4
pos,val,6114,POS-C040737,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,514660,514662,352.16154,27,60.0,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,4
pos,val,6115,POS-C040751,OCc1ccc(O)cn1,[M+H]+,430188,430190,126.05495,31,60.0,OCc1ncc(O)cc1,4
pos,val,6116,POS-C040759,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1,[M+H]+,490563,490565,406.18244,24,45.0,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,15
pos,val,6117,POS-C040773,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccnn1-c1ccccc1,[M+H]+,262796,262798,338.19754,5,30.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccnn1-c1ccccc1,7
pos,val,6118,POS-C040776,O[C@H]1CC(Cn2ccnc2)C[C@@H]1NCc1cccc2c1NCCC2,[M+H]+,268837,268839,327.21794,35,60.0,O[C@H]1CC(Cn2ccnc2)C[C@@H]1NCc1c2NCCCc2ccc1,4
pos,val,6119,POS-C040778,O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1,[M+H]+,137706,137708,270.16009,150,20.0,O[C@H]1CCCC[C@@H]1Nc1nc(-c2ccccc2)ncc1,7
pos,val,6120,POS-C040779,O[C@H]1CCN2Cc3ccccc3N=C12,[M+H]+,12952,12954,189.10224,27,60.0,O[C@H]1CCN2Cc3ccccc3N=C12,6
pos,val,6121,POS-C040780,O[C@H]1CC[C@H]2CN(c3nnnn3CCc3cccs3)C[C@H]2C1,[M+H]+,109213,109215,320.15396,89,20.0,O[C@H]1CC[C@H]2CN(c3nnnn3CCc3cccs3)C[C@H]2C1,4
pos,val,6122,POS-C040781,O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12,[M+H]+,436283,436285,190.10738,60,60.0,O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12,7
pos,val,6123,POS-C040789,Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1,[M+H]+,35761,35763,309.03044,31,45.0,Oc1c(CNc2cc3n[nH]nc3cc2)cc(Cl)cc1Cl,7
pos,val,6124,POS-C040797,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4,[M+H]+,405195,405197,577.13405,4,20.0,Oc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)cc3)Oc3c(c4c(C[C@H](O)[C@@H](c5cc(O)c(O)cc5)O4)c(O)c3)[C@@H]2[C@H]1O,4
pos,val,6125,POS-C040798,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4,[M+H]+,405196,405198,577.13405,79,20.0,Oc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)cc3)Oc3c(c4c(C[C@@H](O)[C@@H](c5cc(O)c(O)cc5)O4)c(O)c3)[C@@H]2[C@H]1O,4
pos,val,6126,POS-C040802,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,[M+H]+,88866,88868,291.08631,13,20.0,Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1,4
pos,val,6127,POS-C040807,Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2,[M+H]+,482169,482171,306.14885,26,30.0,Oc1c(O)cc2c(c1)CCNC2Cc1cccc2ccccc12,4
pos,val,6128,POS-C040813,Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1,[M+H]+,159910,159912,307.11895,79,20.0,Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1,20
pos,val,6129,POS-C040820,Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1,[M+H]+,397608,397610,455.14891,75,20.0,Oc1ccc(/C=C/c2c3c(cc(O)c2)O[C@@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)cc1,4
pos,val,6130,POS-C040835,Oc1ccc2nc(CN3CCC(Cc4ccccc4F)CC3)[nH]c2c1,[M+H]+,286471,286473,340.18197,35,20.0,Oc1cc2c(cc1)nc(CN1CCC(Cc3ccccc3F)CC1)[nH]2,4
pos,val,6131,POS-C040836,Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,[M+H]+,168458,168460,312.11651,8,20.0,Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,7
pos,val,6132,POS-C040845,Oc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1,[M+H]+,125003,125005,254.11755,35,20.0,Oc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1,4
pos,val,6133,POS-C040851,Oc1cnc2c(O)cccc2c1,[M+H]+,444878,444880,162.05495,19,60.0,Oc1cnc2c(O)cccc2c1,5
pos,val,6134,POS-C040853,S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1,[M+H]+,217292,217294,329.13182,13,20.0,S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1,9
pos,val,6135,POS-C040864,S=C(Nc1ccccn1)c1ccccn1,[M+H]+,20848,20850,216.05899,15,30.0,S=C(Nc1ccccn1)c1ccccn1,4
pos,val,6136,POS-C040868,S=P(N1CC1)(N1CC1)N1CC1,[M+H]+,500882,500884,190.05623,27,60.0,S=P(N1CC1)(N1CC1)N1CC1,12
pos,val,6137,POS-C040871,S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1,[M+H]+,65094,65096,338.03211,52,60.0,S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1,9
pos,val,6138,POS-C040873,S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1,[M+H]+,101431,101433,315.13864,73,20.0,S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1,4
pos,val,6139,POS-C040878,Sc1ncnc2nc[nH]c12,[M+H]+,427396,427398,153.02294,44,45.0,Sc1c2[nH]cnc2ncn1,22
pos,val,6140,POS-C040891,c1c(C2CC2)nnn1C1CCN(Cc2nnnn2C2CC2)C1,[M+H]+,76326,76328,301.18837,144,15.0,c1c(C2CC2)nnn1C1CCN(Cc2nnnn2C2CC2)C1,4
pos,val,6141,POS-C040899,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,[M+H]+,527194,527196,316.11929,42,45.0,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,7
pos,val,6142,POS-C040908,c1cc(C2=N[C@@H](C3CCCCC3)CO2)nc(C2=N[C@@H](C3CCCCC3)CO2)c1,[M+H]+,359572,359574,382.2489,11,20.0,c1cc(C2=N[C@@H](C3CCCCC3)CO2)nc(C2=N[C@@H](C3CCCCC3)CO2)c1,3
pos,val,6143,POS-C040910,c1cc(CN2CCCN(c3ccc4nnc(C5CCC5)n4n3)CC2)ccn1,[M+H]+,295730,295732,364.22442,150,20.0,c1cc(CN2CCCN(c3ccc4nnc(C5CCC5)n4n3)CC2)ccn1,6
pos,val,6144,POS-C040922,c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1,[M+H]+,165759,165761,333.15707,112,60.0,c1cc(Nc2n[nH]c(C3CC3)c2)nc(Nc2cc3c(cc2)nc[nH]3)n1,4
pos,val,6145,POS-C040924,c1cc(OCC2CCCN(c3cc(C4CCC4)ncn3)C2)ccn1,[M+H]+,264811,264813,325.20229,8,30.0,c1cc(OCC2CCCN(c3cc(C4CCC4)ncn3)C2)ccn1,7
pos,val,6146,POS-C040935,c1cc2c(cc1Cc1cncc(Cc3ccc4c(c3)OCO4)c1)OCO2,[M+H]+,304672,304674,348.12303,68,75.0,c1cc2c(cc1Cc1cncc(Cc3ccc4c(c3)OCO4)c1)OCO2,7
pos,val,6147,POS-C040959,c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1,[M+H]+,390765,390767,416.18697,15,45.0,c1ccc(-c2ccc(CNc3c(-c4ccccc4)nnc(-c4ccccn4)n3)cc2)cc1,23
pos,val,6148,POS-C040961,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,[M+H]+,537281,537283,341.15092,53,20.0,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,7
pos,val,6149,POS-C040966,c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1,[M+H]+,211915,211917,323.13249,8,20.0,c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1,7
pos,val,6150,POS-C040971,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,[M+H]+,483536,483538,367.15871,36,60.0,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,7
pos,val,6151,POS-C040975,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1,[M+H]+,477919,477921,314.14002,56,75.0,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,7
pos,val,6152,POS-C040977,c1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)cc1,[M+H]+,274785,274787,330.1237,16,60.0,c1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)cc1,7
pos,val,6153,POS-C041000,c1ccc(-n2cnc(CNC3CC4CCC3C4)n2)cc1,[M+H]+,143194,143196,269.17607,39,60.0,c1ccc(-n2cnc(CNC3CC4CCC3C4)n2)cc1,7
pos,val,6154,POS-C041010,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,[M+H]+,393004,393006,416.22202,14,60.0,c1ccc(C(O[C@@H]2CCCN(CCc3cc4c(cc3)OCO4)C2)c2ccccc2)cc1,15
pos,val,6155,POS-C041013,c1ccc(C2=NN3C(C2)c2ccccc2OC3c2cccnc2)cc1,[M+H]+,304267,304269,328.14444,16,20.0,c1ccc(C2=NN3C(C2)c2ccccc2OC3c2cccnc2)cc1,4
pos,val,6156,POS-C041014,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,[M+H]+,533141,533143,348.12774,29,30.0,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,9
pos,val,6157,POS-C041021,c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,[M+H]+,399734,399736,415.27439,18,30.0,c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,7
pos,val,6158,POS-C041023,c1ccc(CCCc2nn3c(-c4cccnc4)nnc3s2)cc1,[M+H]+,162877,162879,322.11209,26,60.0,c1ccc(CCCc2nn3c(-c4cccnc4)nnc3s2)cc1,4
pos,val,6159,POS-C041024,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1,[M+H]+,534920,534922,335.19787,15,20.0,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,7
pos,val,6160,POS-C041026,c1ccc(CCN2CCN(c3ncnc4ccccc34)CC2)cc1,[M+H]+,287493,287495,319.19172,55,45.0,c1ccc(CCN2CCN(c3ncnc4ccccc34)CC2)cc1,7
pos,val,6161,POS-C041039,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,[M+H]+,520399,520401,260.1645,34,45.0,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,7
pos,val,6162,POS-C041045,c1ccc(CN2CCC3(CC2)CNC3)cc1,[M+H]+,75254,75256,217.16992,25,60.0,c1ccc(CN2CCC3(CC2)CNC3)cc1,7
pos,val,6163,POS-C041046,c1ccc(CN2CCC3(CCNC3)CC2)cc1,[M+H]+,110011,110013,231.18558,16,20.0,c1ccc(CN2CCC3(CCNC3)CC2)cc1,7
pos,val,6164,POS-C041063,c1ccc(CNc2nnc(-c3cccs3)c3ccccc23)cc1,[M+H]+,240477,240479,318.10594,7,60.0,c1ccc(CNc2nnc(-c3cccs3)c3ccccc23)cc1,6
pos,val,6165,POS-C041064,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,[M+H]+,459069,459071,258.16009,56,20.0,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,5
pos,val,6166,POS-C041073,c1ccc(CSc2nnc3ccc(-c4ccccc4)nn23)cc1,[M+H]+,200936,200938,319.10119,23,60.0,c1ccc(CSc2nnc3ccc(-c4ccccc4)nn23)cc1,4
pos,val,6167,POS-C041076,c1ccc(Cc2nc3ccccc3[nH]2)cc1,[M+H]+,58018,58020,209.10732,9,20.0,c1ccc(Cc2nc3ccccc3[nH]2)cc1,11
pos,val,6168,POS-C041079,c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1,[M+H]+,374175,374177,424.1768,26,20.0,c1ccc(Cc2n[nH]nn2)c(COc2ccc(OCc3nc4ccccc4cc3)cc2)c1,7
pos,val,6169,POS-C041085,c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1,[M+H]+,243631,243633,304.14444,20,30.0,c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1,7
pos,val,6170,POS-C041089,c1ccc(Cn2cnnc2C2CCCN(Cc3ccccn3)C2)cc1,[M+H]+,290098,290100,334.20262,23,20.0,c1ccc(Cn2cnnc2C2CCCN(Cc3ccccn3)C2)cc1,6
pos,val,6171,POS-C041097,c1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1,[M+H]+,211910,211912,323.13249,4,20.0,c1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1,4
pos,val,6172,POS-C041101,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,[M+H]+,534886,534888,307.19172,26,45.0,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,6
pos,val,6173,POS-C041104,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,[M+H]+,540938,540940,330.25399,33,60.0,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,6
pos,val,6174,POS-C041122,c1ccc(Nc2nc(Nc3ccccc3)nc(-n3cccn3)n2)cc1,[M+H]+,202590,202592,330.14617,22,20.0,c1ccc(Nc2nc(Nc3ccccc3)nc(-n3cccn3)n2)cc1,7
pos,val,6175,POS-C041124,c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1,[M+H]+,119590,119592,308.09644,62,20.0,c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1,7
pos,val,6176,POS-C041128,c1ccc(OCCN2CCN(c3nc4ccccc4o3)CC2)cc1,[M+H]+,256001,256003,324.17065,85,20.0,c1ccc(OCCN2CCN(c3nc4ccccc4o3)CC2)cc1,7
pos,val,6177,POS-C041133,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,[M+H]+,465683,465685,304.11929,33,60.0,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,4
pos,val,6178,POS-C041135,c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1,[M+H]+,199402,199404,348.09136,51,60.0,c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1,7
pos,val,6179,POS-C041164,c1ccc2c(CCNCc3ccc4c(c3)OCCO4)c[nH]c2c1,[M+H]+,252215,252217,309.15975,67,60.0,c1ccc2c(CCNCc3cc4c(cc3)OCCO4)c[nH]c2c1,15
pos,val,6180,POS-C041175,c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1,[M+H]+,408746,408748,521.26595,150,20.0,c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1,6
pos,val,6181,POS-C041180,c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12,[M+H]+,131609,131611,280.15567,11,20.0,c1ccc2c(c1)CCCC2CNc1c2cn[nH]c2ncn1,7
pos,val,6182,POS-C041192,c1ccc2c(c1)OCC(c1nn3c(C4COc5ccccc5O4)nnc3s1)O2,[M+H]+,239609,239611,395.08085,29,20.0,c1ccc2OC(c3nn4c(C5COc6ccccc6O5)nnc4s3)COc2c1,4
pos,val,6183,POS-C041212,c1ccc2nc(N3CC(n4cnc5ccccc54)C3)cnc2c1,[M+H]+,202271,202273,302.14002,45,20.0,c1ccc2nc(N3CC(n4cnc5ccccc54)C3)cnc2c1,4
pos,val,6184,POS-C041225,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,[M+H]+,470419,470421,302.1863,98,45.0,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,4
pos,val,6185,POS-C041233,c1ccc2sc(N3CCN(c4ncnc5nc[nH]c45)CC3)nc2c1,[M+H]+,124979,124981,338.11824,19,60.0,c1ccc2sc(N3CCN(c4ncnc5nc[nH]c45)CC3)nc2c1,4
pos,val,6186,POS-C041234,c1ccn2cc(CN3CCC(COc4cnccn4)CC3)nc2c1,[M+H]+,222083,222085,324.18189,20,20.0,c1ccn2cc(CN3CCC(COc4cnccn4)CC3)nc2c1,7
pos,val,6187,POS-C041239,c1cn2nc(C3CC3)cc2c(NC2CCN(C3CCOCC3)C2)n1,[M+H]+,233647,233649,328.21319,32,45.0,c1cn2nc(C3CC3)cc2c(NC2CCN(C3CCOCC3)C2)n1,7
pos,val,6188,POS-C041243,c1cnc(-n2cccn2)c(-c2noc(C3CC3C3CCCCC3)n2)c1,[M+H]+,256869,256871,336.18189,150,20.0,c1cc(-c2noc(C3CC3C3CCCCC3)n2)c(-n2cccn2)nc1,7
pos,val,6189,POS-C041269,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,[M+H]+,474798,474800,308.18697,24,45.0,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,7
pos,val,6190,POS-C041274,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,[M+H]+,537744,537746,331.15534,69,60.0,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,7
pos,val,6191,POS-C041296,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1,[M+H]+,516885,516887,325.14075,34,45.0,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,7
pos,val,6192,POS-C041301,c1coc(-c2ccc(N3CCN(c4ccc5nncn5n4)CC3)nn2)c1,[M+H]+,165765,165767,349.15198,37,60.0,c1coc(-c2ccc(N3CCN(c4ccc5nncn5n4)CC3)nn2)c1,4
pos,val,6193,POS-C041305,c1coc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)c1,[M+H]+,155591,155593,320.06006,33,20.0,c1coc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)c1,4
pos,val,6194,POS-C041309,c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1,[M+H]+,160034,160036,307.11895,46,20.0,c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1,7
pos,val,6195,POS-C041310,c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1,[M+H]+,160226,160228,323.09611,70,20.0,c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1,7
pos,val,6196,POS-C041315,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,[M+H]+,468239,468241,367.14479,66,60.0,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,7
pos,val,6197,POS-C041319,c1csc(C2=NN=C(N3CCNCC3)SC2)c1,[M+H]+,16086,16088,267.07326,64,60.0,c1csc(C2=NN=C(N3CCNCC3)SC2)c1,9
pos,val,6198,POS-C041322,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,[M+H]+,467717,467719,316.08243,18,60.0,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,4
pos,val,6199,POS-C041333,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3,[M+H]+,454543,454545,260.1216,67,20.0,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,7
pos,val,6200,POS-C041340,c1nc2c(c(NCc3ccc4c(c3)OCO4)n1)CCCC2,[M+H]+,130791,130793,284.13935,22,60.0,c1nc2c(CCCC2)c(NCc2cc3c(cc2)OCO3)n1,7
pos,val,6201,POS-C041342,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,[M+H]+,323545,323547,394.23498,7,20.0,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,5