smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc(Br)cc(/C=N/NC(=O)[C@@H](C)n2cc([N+](=O)[O-])c(OC)n2)c1O	685910	LNYRXTMMCOETEA-WTEYRUJWSA-N	442.226	1.988	50	50	IDGA	
O=C(COCC(=O)NN=Cc1cccc([N+](=O)[O-])c1)NN=Cc1cccc([N+](=O)[O-])c1	244602102	DXMLTAOYWHWHGL-UHFFFAOYSA-N	428.361	1.120	50	50	IDGA	
O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1c(O)[nH]c2ccccc2c1=O	17028339	OCPSHQZXGYIEAT-UHFFFAOYSA-N	438.259	1.620	50	50	IDGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)n(C)c1=O	949978	IVBFXEAROPXUQJ-BRJLIKDPSA-N	446.467	1.163	50	50	IDGA	
COc1ccc(OC)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1	4210488	YVFRKPDEISGYSM-OEAKJJBVSA-N	440.456	1.265	50	50	IDGA	
O=Cc1cc(C(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)ccc1B(O)O	2325873293	CBCPSMQNZOKZIX-OAQYLSRUSA-N	431.232	1.839	50	50	IDGA	
COc1ccc(C(=O)NNS(=O)(=O)c2ccc(C(=O)O)cc2)cc1Br	732049258	ZHHIBUGQYOZWNO-UHFFFAOYSA-N	429.248	1.779	50	50	IDGA	
O=C(CCl)OCC(COC(=O)CCl)(COC(=O)CCl)COC(=O)CCl	95686642	QYZPJWQEFRMYAU-UHFFFAOYSA-N	442.075	1.101	50	50	IDGA	
CC(C)c1ccc([C@@H](CNC(=O)c2cc3n(n2)C[C@@H](C)NC3=O)NC(=O)CCl)cc1	1875386814	ZLMLICMJZLUERS-CXAGYDPISA-N	431.924	1.965	50	50	IDGA	
COc1cc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc(OC)c1	2082943338	BXUHYWXUPHOWJX-CQSZACIVSA-N	431.470	1.396	50	50	IDGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@@]25C[C@H](Br)[C@@H](O)C[C@@]12[C@H]5[C@H]34	254715069	PPEJIKFWQLVNPP-NJVJAZMPSA-N	428.286	1.307	50	50	IDGA	
O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(Br)cc21)c1cccnc1	1211012	XULUPPMUOCQHFS-XLNRJJMWSA-N	444.289	1.615	50	50	IDGA	
C/C(=N\OCC(=O)N/N=C1\C(=O)N(CN2CCN(C)CC2)c2ccccc21)c1ccccc1	22800762	CBDNEYBTUNTVES-GYZMRPOMSA-N	448.527	1.499	50	50	IDGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1OC	4210249	PESSYVCEUPGUQX-OEAKJJBVSA-N	440.456	1.265	50	50	IDGA	
O=C(COc1ccc(Br)cc1)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	937132	FEFWEJDAJBVMGK-UHFFFAOYSA-N	430.236	1.746	50	50	IDGA	
COC(O)=C1C=CC(=N/C=C2\C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1	334158033	JXQYSPJLJKSPJX-DGDRKLNCSA-N	429.454	1.249	50	50	IDGA	
COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c(OC)c1OC	20081157	NYMNXHFJDROHQK-BUVRLJJBSA-N	426.517	1.980	50	50	IDGA	
CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc2oc(=O)ccc2c1	340880313	FHTZQUMMUIWYGE-HAKPAVFJSA-N	439.449	1.323	50	50	IDGA	
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082940935	CTOVHLTUGSVXAY-CYBMUJFWSA-N	446.441	1.295	50	50	IDGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)Cc2ccc(Cl)cc2)c2ccccc21	252680124	WECCNIHGXSGOOZ-UHFFFAOYSA-N	442.859	1.039	50	50	IDGA	
CN1CCN(CN2C(=O)/C(=N\NC(=O)COc3ccc(Cl)cc3)c3ccccc32)CC1	19790940	QODNRMFLTIGBHL-DAFNUICNSA-N	441.919	1.791	50	50	IDGA	
Cn1cc(C(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)c(=O)n(C)c1=O	1875385994	GSIGDJXHUVBLQT-KRWDZBQOSA-N	428.876	1.063	50	50	IDGA	
COc1cc(Br)cc(/C=N/NC(=O)[C@H](C)n2cc([N+](=O)[O-])c(OC)n2)c1O	685908	LNYRXTMMCOETEA-INAZWQERSA-N	442.226	1.988	50	50	IDGA	
O=C(NNc1cccc2c1OC(F)(F)O2)c1sccc1S(=O)(=O)N1CCOCC1	1470078994	IWTBVOJSTIQNFL-UHFFFAOYSA-N	447.441	1.847	50	50	IDGA	
CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc2oc(=O)ccc2c1	2082943351	FHTZQUMMUIWYGE-OAHLLOKOSA-N	439.449	1.323	50	50	IDGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@@]25C[C@@H](Br)[C@H](O)C[C@]12[C@H]5[C@H]34	257357728	PPEJIKFWQLVNPP-ORYZAUGVSA-N	428.286	1.307	50	50	IDGA	
O=C(N/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(Br)cc1	13301425	AOTPSBBFOMVRJT-UHFFFAOYSA-N	432.190	1.768	50	50	IDGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2c3ccccc3cc3ccccc23)n(C)c1=O	1254974	YCCJGKAIHTZZJB-RPPGKUMJSA-N	440.463	1.890	50	50	IDGA	
C[C@@H](Cl)C(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	1875363912	DJVZVEMBLBBDNJ-LLVKDONJSA-N	438.333	1.385	50	50	IDGA	
COCc1[nH]nc2c1[C@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2	20081512	ZTDGMXLGKMMRIU-LJQANCHMSA-N	441.488	1.494	50	50	IDGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)N1CCCCC1	239403117	RNIBTTRSOQGBAY-IFLCCBJRSA-N	448.155	1.777	50	50	IDGA	
CCC(C(=O)N/N=C/c1ccc(O)c(OC)c1)C(=O)N/N=C/c1ccc(O)c(OC)c1	39959610	DRTPBJGDFXUOJQ-LCHFAGMQSA-N	428.445	1.742	50	50	IDGA	
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC(=O)CCl)n1	221541565	VSRPTUMQPBQVDT-UHFFFAOYSA-N	440.865	1.569	50	50	IDGA	
Nc1ccccc1C(=O)NNC(=O)c1cccc(C(=O)NNC(=O)c2ccccc2N)c1	109522610	SZBIDQODNGSPGH-UHFFFAOYSA-N	432.440	1.001	50	50	IDGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cccc(Oc3ccccc3)c2)n(C)c1=O	1475238	KWLNDGLQPKTBFW-WYMPLXKRSA-N	432.440	1.376	50	50	IDGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@@]25C[C@@H](O)[C@H](Br)C[C@@]12[C@@H]5[C@@H]34	257357727	PPEJIKFWQLVNPP-NFXQLCLDSA-N	428.286	1.307	50	50	IDGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1OC	2565235	FMYCRUHQHOKJKN-FOKLQQMPSA-N	431.445	1.610	50	50	IDGA	biogenic
Cc1cc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4[C@@H](I)[C@@H]2C[C@@H]43)no1	239331386	KOOLQKCJSPDSIO-AJCKKNKHSA-N	446.197	1.076	50	50	IDGA	
O=C(NNC(=S)Nc1ccn(Cc2ccccc2F)n1)c1ccn(Cn2cccn2)n1	2803148	SCRYSXYVSNVEAE-UHFFFAOYSA-N	439.480	1.601	50	50	IDGA	
COc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1	8925931	YYWNJNOIYATQBO-QHCPKHFHSA-N	443.419	1.889	50	50	IDGA	
CCOC(=O)c1ccccc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082943329	BLQDODBRNMPJKB-AWEZNQCLSA-N	443.481	1.555	50	50	IDGA	
Cc1occc1C(=O)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	2855399	ZODQZNJSYWBKOP-UHFFFAOYSA-N	432.487	1.810	50	50	IDGA	
O=C(NNC(=S)NC[C@H]1CCCO1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2	222364779	CXJNPOWMAMNEBS-UFKIDYELSA-N	438.985	1.901	50	50	IDGA	
Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@H]3I)no1	239331387	KOOLQKCJSPDSIO-BOCQSXMYSA-N	446.197	1.076	50	50	IDGA	
O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(Br)cc21)c1ccncc1	19790957	IVVBKYYMDFTHCA-XLNRJJMWSA-N	444.289	1.615	50	50	IDGA	
COc1ccc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])cc1Cn1cnc([N+](=O)[O-])n1	25581786	GMCSAODLTHDFJG-AWQFTUOYSA-N	425.361	1.915	50	50	IDGA	
COc1ccc(CCNC(=S)NNC(=O)[C@@H](C)Oc2ccc3c(c2)OCO3)cc1OC	2851640	OHKTXVNTHQYQNJ-CYBMUJFWSA-N	447.513	1.938	50	50	IDGA	
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082940936	CTOVHLTUGSVXAY-ZDUSSCGKSA-N	446.441	1.295	50	50	IDGA	
O=Cc1c(OCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cccc1B(O)O	2325826166	RETSUSXMYHLQLM-GOSISDBHSA-N	425.246	1.083	50	50	IDGA	
Nc1ncnc(NNC(=O)CNC(=O)c2cc(Br)ccc2Cl)c1[N+](=O)[O-]	9391670	YKDZUSHHAUEXQA-UHFFFAOYSA-N	444.633	1.256	50	50	IDGA	
O=C(Cc1cccs1)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	2857775	OBRJBJKUUPOGLZ-UHFFFAOYSA-N	448.555	1.899	50	50	IDGA	
COC(O)=C1C=CC(=N/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1	334158036	JXQYSPJLJKSPJX-UOOGOABZSA-N	429.454	1.249	50	50	IDGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(O)cc1O	4327315	DRJCOMZYMSVIND-UFWORHAWSA-N	439.209	1.583	50	50	IDGA	
Cc1nc(NNC(=O)NCc2cn(C3CN(C(=O)OC(C)(C)C)C3)nn2)nc(O)c1C	1875353503	VKFRSUXUZRSFPP-UHFFFAOYSA-N	433.473	1.009	50	50	IDGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3ccccc32)c2c1c1ccccc1oc2=O	1063356	ZTVGXPJAJOFWEE-HSZRJFAPSA-N	429.388	1.685	50	50	IDGA	
CS(=O)(=O)SCCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12	22062126	VERXYQKZJGJOJJ-UHFFFAOYSA-N	432.545	1.698	50	50	IDGA	in-vitro
CN1CCC(=NNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1	55443973	ONPJBMYSUBFYLP-UHFFFAOYSA-N	445.501	1.988	50	50	IDGA	
COC(O)=C1C=CC(=NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1	2082929053	JXQYSPJLJKSPJX-OAHLLOKOSA-N	429.454	1.249	50	50	IDGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1O	2544171	ZTIRBCKNNPAIQE-FOKLQQMPSA-N	431.445	1.697	50	50	IDGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)N(CC)c3ccccc32)C(C#N)=C(N)O1	1423732	IZBCXKFKYMRINQ-QFIPXVFZSA-N	425.441	1.785	50	50	IDGA	
COc1ccc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c(OC)c1	2082943346	YRHIRKVUEIZZEE-ZDUSSCGKSA-N	431.470	1.396	50	50	IDGA	
COc1ccc(OC)c(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	2082945785	XAYNKHBVCDNJPN-ZDUSSCGKSA-N	431.470	1.396	50	50	IDGA	
COc1cc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc(OC)c1	2082943337	BXUHYWXUPHOWJX-AWEZNQCLSA-N	431.470	1.396	50	50	IDGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4209994	SLKJGJIUDUQTDW-FYJGNVAPSA-N	425.401	1.156	50	50	IDGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)COc2ccccc2[N+](=O)[O-])c2ccccc21	2326814	ABCHLFLYDPJVHC-QOCHGBHMSA-N	426.385	1.404	50	50	IDGA	
COc1nn([C@@H](C)C(=O)NNC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc1[N+](=O)[O-]	2855919	MCMRBPXVRRSZTQ-JTQLQIEISA-N	446.445	1.794	50	50	IDGA	
CC(C)(CBr)c1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1	1875355179	CGBSXHBKVXCBDU-CQSZACIVSA-N	446.305	1.701	50	50	IDGA	
CC(C)c1ccc([C@@H](CNC(=O)c2cc3n(n2)C[C@H](C)NC3=O)NC(=O)CCl)cc1	1875386817	ZLMLICMJZLUERS-SUMWQHHRSA-N	431.924	1.965	50	50	IDGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1	20081201	YMSKOWXNFAZBRP-BUVRLJJBSA-N	426.517	1.980	50	50	IDGA	
Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1ccccc1OCC(=O)O	4467716	ZNBMUVWJLADLDO-AFPJDJCSSA-N	435.400	1.282	50	50	IDGA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)CBr	230491120	JKLVXGPHURQOIO-UHFFFAOYSA-N	442.347	1.296	50	50	IDGA	
O=C(N/N=C/c1cc(Cl)ccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4229887	JCCABMZWXLHYQV-WSDLNYQXSA-N	430.848	1.607	50	50	IDGA	
CN(NC(=O)c1ccc2ccccc2c1)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	12416459	FELLWFLACYLJPJ-UHFFFAOYSA-N	449.515	1.479	50	50	IDGA	
C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-c2ccccc2)cc1	5354131	WDWUNNPSNJZSQF-MFKUBSTISA-N	430.468	1.641	50	50	IDGA	biogenic
O=Cc1cc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)ccc1B(O)O	2325873442	HNJFYTHKQCAHGB-UHFFFAOYSA-N	436.195	1.282	50	50	IDGA	
COc1ccc([C@H](O)/C(=N\NC(N)=O)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1OC	5398865	CPAHJOGBPMONDT-XYLCRUHJSA-N	442.388	1.367	50	50	IDGA	
O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)[C@@H]1C(=O)NC[C@@H]1c1ccccc1	22023331	FJQOZFIJMDVGLH-HIFRSBDPSA-N	427.258	1.751	50	50	IDGA	
COc1ccc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1OC	2082926591	NCYSNJDUCSLGRN-CQSZACIVSA-N	431.470	1.396	50	50	IDGA	
COc1cc(/C=N/NC(=O)Cc2nnc(=O)[nH]c2O)ccc1OCc1ccc(Cl)cc1	943104	XDIYHZQMKBUFBH-LSHDLFTRSA-N	443.847	1.804	50	50	IDGA	
COC(=O)NN(C(=O)OC)C(=C(c1cccs1)N(C)C)N(NC(=O)OC)C(=O)OC	102411649	ZDBXJSGJEJUBNU-UHFFFAOYSA-N	445.454	1.615	50	50	IDGA	
O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1	22023332	FJQOZFIJMDVGLH-DZGCQCFKSA-N	427.258	1.751	50	50	IDGA	
COCc1n[nH]c2c1[C@@H](c1ccc(OC(=O)N3CCOCC3)c(OC)c1)C(C#N)=C(N)O2	709647	LKNHUXRSFIAVNH-KRWDZBQOSA-N	441.444	1.614	50	50	IDGA	
O=C(CCl)N[C@@H]1CCCO[C@@H]1C1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1	1875386767	YEEZQIGVKRPTKQ-IEBWSBKVSA-N	439.915	1.583	50	50	IDGA	
COCc1n[nH]c2c1[C@H](c1ccc(OC(=O)N3CCOCC3)c(OC)c1)C(C#N)=C(N)O2	709646	LKNHUXRSFIAVNH-QGZVFWFLSA-N	441.444	1.614	50	50	IDGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc2c(c1)OCCO2	2082929083	QICBPOKSEJNKHT-CQSZACIVSA-N	429.454	1.150	50	50	IDGA	
O=C(NNC(=S)NC[C@@H]1CCCO1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2	20534725	CXJNPOWMAMNEBS-YOSAPJRCSA-N	438.985	1.901	50	50	IDGA	
CC(C)(C)OC(=O)N[C@@H]1CCCCN(CC(=O)NCCSSCCC(=O)O)C1=O	1875388991	XRRVMWSNVFULNX-CYBMUJFWSA-N	449.595	1.865	50	50	IDGA	
COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1	1752116	PUDPXLMUMUEUMD-YBEGLDIGSA-N	427.438	1.898	50	50	IDGA	aggregator
COc1ccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1	2862463	VSTSKBCPXUMULL-UHFFFAOYSA-N	427.482	1.930	50	50	IDGA	
O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)CN2CCCCS2(=O)=O)CC1	1875386246	LTAHMSVBXFBEMF-UHFFFAOYSA-N	441.981	1.327	50	50	IDGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C(=O)O)ccc1Cl	2082945792	COSUWERFOPLTLZ-GFCCVEGCSA-N	449.872	1.730	50	50	IDGA	
COC(=O)c1c(NC(=S)NNC(=O)Cc2cccn2C)sc(C(=O)N(C)C)c1C	17101546	RPMOGDZNOPCBBS-UHFFFAOYSA-N	437.547	1.444	50	50	IDGA	
O=C(N/N=C1/C(=O)Nc2ccc(Br)cc21)C(=O)Nc1ccc(C(=O)O)cc1	3065717	JVPCQCWIZPWIIS-UHFFFAOYSA-N	431.202	1.558	50	50	IDGA	
Cc1nc(C)c(C(=O)NCc2cccc(-n3cc(CNC(=O)CCl)nn3)c2)nc1C	1875386329	NCOIRLYPZYDUKH-UHFFFAOYSA-N	427.896	1.768	50	50	IDGA	
COc1ccc(Br)c(C(=O)NNS(=O)(=O)c2ccc(C(=O)O)cc2)c1	728508310	MVGXUWGFDOLBPZ-UHFFFAOYSA-N	429.248	1.779	50	50	IDGA	
COc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C\c3ccc(O)cc3O)s2)cc1	19595532	NKMZIMQRINZCND-JMIUGGIZSA-N	427.442	1.903	50	50	IDGA	
CCCn1nc(C(=O)NNC(=O)[C@@H]2COCCN2CC2CCC2)c2ccccc2c1=O	170600631	IUNCAHUIHDDZJH-SFHVURJKSA-N	427.505	1.068	50	50	IDGA	
NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ncccc2Br)ccc1Cl	170619048	WBCNNFBOODUSDK-UHFFFAOYSA-N	433.671	1.220	50	50	IDGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25C[C@H](Br)[C@@H](O)C[C@@]12[C@H]5[C@H]34	254715067	PPEJIKFWQLVNPP-CZOSSIDRSA-N	428.286	1.307	50	50	IDGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc(OC)c1OC	4261276	NAYNPGBTXJMWHY-AUEPDCJTSA-N	445.428	1.056	50	50	IDGA	
CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1	2132089	KLYWOSMDCNRAFG-UHFFFAOYSA-N	432.502	1.990	50	50	IDGA	
O=C(O)COc1ccc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1	25539085	GGGMDRUGAQBJQR-KEBDBYFISA-N	425.426	1.757	50	50	IDGA	
CC(=O)NNc1nc(C)c([C@@H](/C=C/c2ccc(NC(C)=O)cc2)NNC(N)=S)s1	25585272	BGNWDZHUGHAPKP-RZIFZGNASA-N	433.563	1.965	50	50	IDGA	
CC(C)(C)[Si](OC[C@@H](O)[C@@H]1OC(=O)O[C@H](C=O)[C@H]1O)(c1ccccc1)c1ccccc1	170157128	OXQFQHKHZPNZSN-NCYKPQTJSA-N	444.556	1.388	50	50	IDGA	
Cc1cc(C)nc(NNC(=O)C2(S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC2)n1	241409046	NEDIYAJOICQJQN-UHFFFAOYSA-N	427.527	1.351	50	50	IDGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C(=O)O)ccc1Cl	2082945793	COSUWERFOPLTLZ-LBPRGKRZSA-N	449.872	1.730	50	50	IDGA	
O=C(CCCCC(=O)N/N=C1/C(=O)Nc2ccccc21)N/N=C1\C(=O)Nc2ccccc21	16524176	JIDZRATXSDORLL-UHFFFAOYSA-N	432.440	1.492	50	50	IDGA	
CN(CCC/C(=N/NC(=O)CCCC[C@@H]1CC[C@@H]2NCC(=O)N[C@H]21)c1cccnc1)N=O	97455031	FCJNPYUZKNAIKX-QHUYKAKASA-N	443.552	1.722	50	50	IDGA	
COc1ccc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c(OC)c1	2082943345	YRHIRKVUEIZZEE-CYBMUJFWSA-N	431.470	1.396	50	50	IDGA	
C[C@H](Cl)C(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	1875363913	DJVZVEMBLBBDNJ-NSHDSACASA-N	438.333	1.385	50	50	IDGA	
CC(=O)Nc1ccc([C@@H](O)/C(=N\NC(N)=O)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1	5315685	AVUGFEUOQPNZOM-WMWHPZEKSA-N	439.388	1.308	50	50	IDGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)c(OC)c2)C1	13321159	VOPHQAFZBIGDFP-HJGVYBFFSA-N	449.533	1.606	50	50	IDGA	
Cc1cc(C)nc(-n2nccc2NC(=O)C(=O)NNc2cccc(-c3cccnc3)n2)n1	1875353298	OEHZWNYTMCCFGS-UHFFFAOYSA-N	429.444	1.818	50	50	IDGA	
Cc1ccc(C(=O)NNS(=O)(=O)c2ccc(N3C[C@H](C(=O)O)CC3=O)cc2)c(C)c1	1875258033	UYCACMXSQFGIHU-CQSZACIVSA-N	431.470	1.364	50	50	IDGA	
O=S1(=O)CC2C3C[C@H](Br)C4(OCCO4)[C@@H](Br)CC2C3C1	101082696	WTRPHOZYYPEDIS-HRMDSCKTSA-N	430.158	1.957	50	50	IDGA	
CCn1ncc(NC(=S)NNC(=O)C23C[C@@H]4C[C@H](C2)CC(n2nnc(C)n2)(C4)C3)c1C	2802832	GDOAMCVOLNCLHT-JNKARSBBSA-N	443.581	1.820	50	50	IDGA	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCCSC#N)CC2)cc1	408516170	RINDMHYRSKAKFW-UHFFFAOYSA-N	438.575	1.329	50	50	IDGA	
COc1ccc([C@@H](O)/C(=N\NC(N)=O)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1OC	5398870	CPAHJOGBPMONDT-XMSCMFJESA-N	442.388	1.367	50	50	IDGA	
COc1ccc(/C=C2\SC(=S)N(CC(=O)NNC(=O)c3cccnc3)C2=O)cc1	1787908	DADYEMAFRTZTCN-DHDCSXOGSA-N	428.495	1.753	50	50	IDGA	
COc1ccc(O)c(/C=N/NC(=O)CCCC(=O)N/N=C/c2cc(OC)ccc2O)c1	16133908	WVDUOOXCKBIVIK-FWSOMWAYSA-N	428.445	1.886	50	50	IDGA	
COC(O)=C1C=CC(=NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1	2082929052	JXQYSPJLJKSPJX-HNNXBMFYSA-N	429.454	1.249	50	50	IDGA	
CC(C)(C)c1nnn(CC(=O)N2CCC(CNC(=O)CCl)(c3ccccc3)CC2)n1	1875386156	KIYGBLHKUDQNKW-UHFFFAOYSA-N	432.956	1.886	50	50	IDGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@@]25C[C@H](O)[C@@H](Br)C[C@@]12[C@@H]5[C@@H]34	257347051	PPEJIKFWQLVNPP-YQYFPQAMSA-N	428.286	1.307	50	50	IDGA	
O=C(NNc1cnc2ccccc2n1)[C@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1	774772142	VTNZQKQLHCXYIP-GOSISDBHSA-N	431.456	1.623	50	50	IDGA	
COC(=O)Cc1[nH]nc2c1[C@]1(C(=O)N(C)c3ccc(Br)cc31)C(C#N)=C(N)O2	1423738	CUMYMJPPOYOOHH-GOSISDBHSA-N	444.245	1.236	50	50	IDGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1CCCCC1	239403136	RNIBTTRSOQGBAY-OEXQXWKBSA-N	448.155	1.777	50	50	IDGA	
Cn1cccc1C(=O)NNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	807293738	FFHQFJPPLRAXPC-UHFFFAOYSA-N	436.398	1.159	50	50	IDGA	
O=S1(=O)CC2C3C[C@@H](Br)C4(OCCO4)[C@H](Br)CC2C3C1	101082699	WTRPHOZYYPEDIS-SKHQMIITSA-N	430.158	1.957	50	50	IDGA	
Cc1nc2ccccn2c1C(=O)NNC(=O)C(=O)Nc1ccc(N2CCCN(C)CC2)cc1	763630214	WHPPENRLLSXVCD-UHFFFAOYSA-N	449.515	1.184	50	50	IDGA	
COC(=O)c1ccccc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082933785	RXVVZVUKDKMTOA-CYBMUJFWSA-N	429.454	1.165	50	50	IDGA	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN	19880926	MXPWFEYHDRBDHR-RBUKOAKNSA-N	428.489	1.360	50	50	IDGA	
NS(=O)(=O)c1ccccc1C(=O)NNC(=O)C(=O)Nc1cc(Cl)ccc1Cl	25584946	VUCAFXOGIJESRI-UHFFFAOYSA-N	431.257	1.041	50	50	IDGA	
COC(=O)Cc1[nH]nc2c1[C@@]1(C(=O)N(C)c3ccc(Br)cc31)C(C#N)=C(N)O2	1423737	CUMYMJPPOYOOHH-SFHVURJKSA-N	444.245	1.236	50	50	IDGA	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN	19880935	MXPWFEYHDRBDHR-MOPGFXCFSA-N	428.489	1.360	50	50	IDGA	
O=C(CCl)NC[C@H](NC(=O)CN1CCCCS1(=O)=O)c1ccc2ccccc2c1	1875386155	KEKJZWLTIWMLQF-SFHVURJKSA-N	437.949	1.778	50	50	IDGA	
O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc([N+](=O)[O-])c1	15890505	WRCJHSURDAHHBL-UHFFFAOYSA-N	426.477	1.955	50	50	IDGA	
CC(=O)Nc1cccc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	2082945800	BDPXXAVEYHFCNP-MRXNPFEDSA-N	428.470	1.337	50	50	IDGA	
COc1cc(/C=N/NC(=O)c2nn(C)cc2Cl)ccc1OCn1cc([N+](=O)[O-])cn1	2785044	RZUUGQLXRGTOBY-KPSZGOFPSA-N	433.812	1.987	50	50	IDGA	
Cn1cc(I)c(C(=O)NNC(=S)NCc2ccc(Cl)cc2)n1	1122076	BBSZIKIEEOCUJX-UHFFFAOYSA-N	449.705	1.987	50	50	IDGA	
O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1	22023333	FJQOZFIJMDVGLH-ZFWWWQNUSA-N	427.258	1.751	50	50	IDGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CNC(=O)c1ccc(OC)c(OC)c1	2552639	MAUNAFWXCSWPNG-FOKLQQMPSA-N	431.445	1.610	50	50	IDGA	
CC(C)NC(=O)CN(C)CC(=O)NNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1	170601437	TUDGCJSFAQEKRX-UHFFFAOYSA-N	449.515	1.152	50	50	IDGA	
Cc1cn2ccnc(C(=O)NNC(=O)CN3CCN(Cc4ccc(Cl)cc4)CC3)c2n1	762085252	BWYBDTUIRRHAAY-UHFFFAOYSA-N	441.923	1.270	50	50	IDGA	
COC(=O)c1ccccc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082933786	RXVVZVUKDKMTOA-ZDUSSCGKSA-N	429.454	1.165	50	50	IDGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210277	ZVYKUUPSRPFYKQ-FYJGNVAPSA-N	425.401	1.156	50	50	IDGA	
Cc1ccc(N(CCC(=O)NNC(=O)C(C)(C)O)S(=O)(=O)c2ccc(C)cc2)cc1	170606051	VKAOKCPWGBNABH-UHFFFAOYSA-N	433.530	1.807	50	50	IDGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)c(C(=O)O)c1	2082929084	RKFITUOXDYWMMC-GFCCVEGCSA-N	449.872	1.730	50	50	IDGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)n(C)c1=O	5296723	XPLFWMBEZAOMJE-BRJLIKDPSA-N	446.467	1.163	50	50	IDGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)c(C(=O)O)c1	2082929085	RKFITUOXDYWMMC-LBPRGKRZSA-N	449.872	1.730	50	50	IDGA	
COc1ccc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1OC	2082926590	NCYSNJDUCSLGRN-AWEZNQCLSA-N	431.470	1.396	50	50	IDGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccccc2Cl)c2ccccc21	252679860	SFPNMKSZQJHJBC-UHFFFAOYSA-N	428.832	1.110	50	50	IDGA	
COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1	4209921	WCCFTRNIWNLFAA-OEAKJJBVSA-N	438.440	1.034	50	50	IDGA	
COc1cc(OC)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c(OC)c1	19892798	CEEZIIRXLNFYQZ-BUVRLJJBSA-N	426.517	1.980	50	50	IDGA	
CN(CCCC(=O)NNC(=O)c1cccs1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	2863113	JQTARUFUHNIAQF-UHFFFAOYSA-N	426.476	1.518	50	50	IDGA	
C[C@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	22053862	ZWKRXBCJAUKDCI-MQYQWHSLSA-N	432.564	1.791	50	50	IDGA	in-vitro
COc1cc(C(=O)NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc(OC)c1OC	36378024	WLRJMTPNYSOBQF-ZVBGSRNCSA-N	432.389	1.206	50	50	IDGA	
CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc2oc(=O)ccc2c1	2082943350	FHTZQUMMUIWYGE-HNNXBMFYSA-N	439.449	1.323	50	50	IDGA	
Cn1c(NNC(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)nc2ccccc2c1=O	1875258176	WJEFLCUZCVRKRY-OAHLLOKOSA-N	445.483	1.805	50	50	IDGA	
Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@@H]3I)no1	239331388	KOOLQKCJSPDSIO-BOKPKCGUSA-N	446.197	1.076	50	50	IDGA	
O=C1CN(c2ccnc(C(=O)NNC(=O)c3ccc(-c4ccc(F)cc4)s3)c2)CCN1	170604810	YSCTUBSKISPTRB-UHFFFAOYSA-N	439.472	1.960	50	50	IDGA	
O=S1(=O)C[C@H]2C3C[C@H](Br)C4(OCCO4)[C@H](Br)CC2[C@H]3C1	257358844	WTRPHOZYYPEDIS-HCUWISFZSA-N	430.158	1.957	50	50	IDGA	
COc1cc(/C=N\NC(=O)Cc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccc(Cl)cc1	31776178	XDIYHZQMKBUFBH-YVNNLAQVSA-N	443.847	1.392	50	50	IDGA	
O=C(N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)OCc1ccccc1)OCc1ccccc1	169746260	MIMYRLDHXFTTII-QFIPXVFZSA-N	433.269	1.947	50	50	IDGA	in-vitro
CN(CCC/C(=N/NC(=O)CCCC[C@@H]1CC[C@H]2NCC(=O)N[C@H]12)c1cccnc1)N=O	97455013	FCJNPYUZKNAIKX-PBPJODHPSA-N	443.552	1.722	50	50	IDGA	
O=C(CCl)NCc1cn(-c2cccc(CNC(=O)c3onc4c3CCCC4)c2)nn1	1875386101	IYBMIFWTMDEXIS-UHFFFAOYSA-N	428.880	1.919	50	50	IDGA	
C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)c2ncc(Br)cn2)CC1=O	2325820065	ZBQRSGYOWNBCKA-AAEUAGOBSA-N	432.278	1.610	50	50	IDGA	
C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)NNC(=S)Nc1ccc(S(N)(=O)=O)cc1	2858501	OBQWPDKDKRTALC-GFCCVEGCSA-N	434.543	1.608	50	50	IDGA	
O=C1O[C@H](CI)C[C@@]12C[C@H](CI)OC2=O	239275024	BCFAWHOILIDQEX-QIOHGKGESA-N	435.983	1.474	50	50	IDGA	
Cn1c(NNC(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)nc2ccccc2c1=O	1875258175	WJEFLCUZCVRKRY-HNNXBMFYSA-N	445.483	1.805	50	50	IDGA	
O=C(NNC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)c1cccc([N+](=O)[O-])c1	1116228	LARKDKZIIOSRPP-OAHLLOKOSA-N	438.396	1.445	50	50	IDGA	
C[C@@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)c2ncc(Br)cn2)CC1=O	2325820067	ZBQRSGYOWNBCKA-WCQYABFASA-N	432.278	1.610	50	50	IDGA	
CCOc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c1	4210403	CZTQDIMLXRNLKK-WYMPLXKRSA-N	445.472	2.000	50	50	IDGA	
O=C(NNC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)c1cccc([N+](=O)[O-])c1	1116230	LARKDKZIIOSRPP-HNNXBMFYSA-N	438.396	1.445	50	50	IDGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)N(CC)c3ccccc32)C(C#N)=C(N)O1	1423731	IZBCXKFKYMRINQ-JOCHJYFZSA-N	425.441	1.785	50	50	IDGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc3c(c2)OCCO3)cc(OC)c1OC	19879499	PRNGSGQRGJNFPI-FOKLQQMPSA-N	429.429	1.364	50	50	IDGA	
O=C(O)COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)cc1	2532014	HPAVOLGVNDTVKG-ZVBGSRNCSA-N	434.246	1.793	50	50	IDGA	
CC(C)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12	111066852	XWVHJEBXSUBZLT-IBGZPJMESA-N	447.495	1.684	50	50	IDGA	
CN(CCC/C(=N/NC(=O)CCCC[C@@H]1CC[C@@H]2NCC(=O)N[C@@H]21)c1cccnc1)N=O	97455018	FCJNPYUZKNAIKX-NNFNELQYSA-N	443.552	1.722	50	50	IDGA	
CC(C)(C)OC(=O)NCCc1cnc2c(C(=O)NNc3nc4ccccn4n3)cnn2c1	1875353421	RYAHGGRSORLTFZ-UHFFFAOYSA-N	437.464	1.596	50	50	IDGA	
CC(=O)Nc1ccc([C@H](O)/C(=N\NC(N)=O)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1	5315682	AVUGFEUOQPNZOM-HZRSJKMUSA-N	439.388	1.308	50	50	IDGA	
CN(CCCC(=O)NNC(=O)C1CCCCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	16381605	OTHYIWONRANXQN-UHFFFAOYSA-N	426.495	1.723	50	50	IDGA	
CC(=O)Nc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1	2934338	TZVQIXXWHYINEN-SSDVNMTOSA-N	431.416	1.622	50	50	IDGA	
O=C(CCl)NC[C@H](NC(=O)[C@H]1CCc2nnnn2CC1)c1ccc2ccccc2c1	1875386841	ZZISNHVWMRKQLG-YJBOKZPZSA-N	426.908	1.991	50	50	IDGA	
Cc1ccc(C(=O)NNS(=O)(=O)c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)c(C)c1	1875258032	UYCACMXSQFGIHU-AWEZNQCLSA-N	431.470	1.364	50	50	IDGA	
CC(=O)c1ccc(NC(=O)NNC(=O)c2nn(C)cc2I)cc1	2857109	UXWFLQXZXRFOPD-UHFFFAOYSA-N	427.202	1.694	50	50	IDGA	
C#CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1	4229660	FYRYXDZIPHYIRX-ZMOGYAJESA-N	425.441	1.605	50	50	IDGA	
C[C@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)c2ncc(Br)cn2)CC1=O	2325820066	ZBQRSGYOWNBCKA-DGCLKSJQSA-N	432.278	1.610	50	50	IDGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C\C=N\NC(=O)COc1ccccc1[N+](=O)[O-]	13940224	AWJBOAUDKCDOKF-KFSYKRRRSA-N	444.360	1.165	50	50	IDGA	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N([C@H]2CCS(=O)(=O)C2)N(C)C)cc1	252444440	CAFGSRDUFBZJJB-RDJZCZTQSA-N	443.591	1.356	50	50	IDGA	
CC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12	111066848	XWVHJEBXSUBZLT-LJQANCHMSA-N	447.495	1.684	50	50	IDGA	
COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)NNC(=O)C[n+]2ccccc2)c1	25585785	WTOKDGCUMQEMRD-LTGZKZEYSA-O	431.472	1.601	50	50	IDGA	
CC(C)c1ccc([C@H](CNC(=O)c2cc3n(n2)C[C@H](C)NC3=O)NC(=O)CCl)cc1	1875386816	ZLMLICMJZLUERS-GUYCJALGSA-N	431.924	1.965	50	50	IDGA	
COCCOCCOCCOCCOCCOCCOCCOCCBr	725325683	CJXJMRATZFVXNX-UHFFFAOYSA-N	447.363	1.144	50	50	IDGA	
COc1nn([C@H](C)C(=O)NNC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc1[N+](=O)[O-]	2855918	MCMRBPXVRRSZTQ-SNVBAGLBSA-N	446.445	1.794	50	50	IDGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2cc3ccccc3[nH]c2=O)cc(OC)c1OC	2519883	NRXNBJGTJDSDDK-BHGWPJFGSA-N	438.440	1.434	50	50	IDGA	
COC(O)=C1C=CC(=N/C=C2/C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1	334158034	JXQYSPJLJKSPJX-JZDUXZRBSA-N	429.454	1.249	50	50	IDGA	
C/C(=N\NC(=O)C1CCN(c2ncccn2)CC1)c1c(C)oc2nc(Br)nn12	2325741814	SCDRJTCRTKVBJD-LSHDLFTRSA-N	447.297	1.940	50	50	IDGA	
C#CCOc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210001	OGLDJIPRGWHVLP-LFVJCYFKSA-N	434.452	1.260	50	50	IDGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@@]25C[C@H](Br)[C@@H](O)C[C@]12[C@H]5[C@H]34	257347050	PPEJIKFWQLVNPP-SYTUVCNXSA-N	428.286	1.307	50	50	IDGA	
COc1ccc(-c2nc(COc3cc(B(O)O)c(C=O)cc3OC)cs2)c(OC)c1	2325854008	KTXUSXYGAHLYDK-UHFFFAOYSA-N	429.259	1.907	50	50	IDGA	
CC(=O)C[C@@H]1[C@@]2([N+](=O)[O-])CN(CCBr)C[C@@]1([N+](=O)[O-])C(=O)c1ccccc12	169616652	JOCASRDDRJGRLI-OIISXLGYSA-N	440.250	1.676	50	50	IDGA	
Cc1ccc(/N=C(\NP(=O)(N2CCOCC2)N2CCOCC2)N2CCOCC2)cc1	17576954	OOARWRKQUSHXLQ-UHFFFAOYSA-N	437.481	1.677	50	50	IDGA	
COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(B(O)O)cc2)cc1	169745709	RIXQVRAJIJXTLD-UHFFFAOYSA-N	441.314	1.775	50	50	IDGA	in-vitro
CC(=O)Nc1cccc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	2082945799	BDPXXAVEYHFCNP-INIZCTEOSA-N	428.470	1.337	50	50	IDGA	
COc1ccc(Cn2ncc3cc(C(=O)NNc4cc(O)nc(O)n4)cnc32)c(OC)c1	2325878711	ZCSLROXFYDDRLK-UHFFFAOYSA-N	437.416	1.455	50	50	IDGA	
COc1ccc(-c2n[nH]c3c2[C@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1	8925932	YYWNJNOIYATQBO-HSZRJFAPSA-N	443.419	1.889	50	50	IDGA	
COc1ccc(OC)c(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	2082945784	XAYNKHBVCDNJPN-CYBMUJFWSA-N	431.470	1.396	50	50	IDGA	
O=Cc1c(OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cccc1B(O)O	2325826167	RETSUSXMYHLQLM-SFHVURJKSA-N	425.246	1.083	50	50	IDGA	
CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc2oc(=O)ccc2c1	340880033	FHTZQUMMUIWYGE-ADFUCPMPSA-N	439.449	1.323	50	50	IDGA	
N#CC1=C(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)CNC(=O)c2cscn2)CCC1	1875321905	ANHZQETYOVDXDD-YLJYHZDGSA-N	435.509	1.775	50	50	IDGA	
CC(C)(C)CC(=O)N1CSC[C@H]1C(=O)NNc1cc(C(F)(F)F)nc2ncnn12	1875261554	CBWMCFDKIHZKST-VIFPVBQESA-N	431.444	1.924	50	50	IDGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC)c(OC)c2OC)cc1OC	2552997	DLJBWOSFCDQWHJ-FOKLQQMPSA-N	431.445	1.610	50	50	IDGA	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN	19880928	MXPWFEYHDRBDHR-OALUTQOASA-N	428.489	1.360	50	50	IDGA	
Cn1cnn(-c2ccc(NC(=O)C(=O)NNc3nc4ccc(Cl)cc4s3)cc2)c1=O	1875351971	OMZAQBLHRSJSES-UHFFFAOYSA-N	443.876	1.916	50	50	IDGA	
O=C(N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1cccnc1	8397367	VULVYNVUWRFOLB-HZHRSRAPSA-N	440.460	1.427	50	50	IDGA	
CN(CCC/C(=N/NC(=O)CCCC[C@@H]1CC[C@H]2NCC(=O)N[C@@H]12)c1cccnc1)N=O	97455024	FCJNPYUZKNAIKX-QADACAIHSA-N	443.552	1.722	50	50	IDGA	
COc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)o2)cc1	13959879	PRAYOIUCRKZNAA-UHFFFAOYSA-N	448.545	1.698	50	50	IDGA	
COC(=O)Cc1[nH]nc2c1[C@@]1(C(=O)Nc3ccc(C)c(Br)c31)C(C#N)=C(N)O2	12462655	NMDKRMOOULZDQA-GOSISDBHSA-N	444.245	1.521	50	50	IDGA	
O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1cc(Br)ccc1O	22077450	AFPOWNKCDGEAEQ-ZVBGSRNCSA-N	434.246	1.806	50	50	IDGA	
O=C(N/N=C1/C(=O)Nc2ccc(Br)cc21)C(=O)Nc1cccc(C(=O)O)c1	1955790	HYDDTYKTRVKLEB-UHFFFAOYSA-N	431.202	1.558	50	50	IDGA	
CCOC(=O)c1ccccc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082943330	BLQDODBRNMPJKB-CQSZACIVSA-N	443.481	1.555	50	50	IDGA	
C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1	4210900	YSQNSSBUZAOUPV-LFVJCYFKSA-N	436.468	1.813	50	50	IDGA	
COc1cccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cccc(OC)c2)C=3C#N)c1	629375	FSVDYOCGEXYJPN-QWTUVSAPSA-N	442.500	1.878	50	50	IDGA	
O=C(CCl)NC[C@H](NC(=O)[C@@H]1CCc2nnnn2CC1)c1ccc2ccccc2c1	1875386840	ZZISNHVWMRKQLG-QAPCUYQASA-N	426.908	1.991	50	50	IDGA	
CN(C)/N=C/c1ccc(P(c2ccc(/C=N/N(C)C)o2)c2ccc(/C=N/N(C)C)o2)o1	17595908	KGKABYUMPWTEPU-ALOUCKEBSA-N	442.460	1.910	50	50	IDGA	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1-c1ccccc1	22077308	KDUSTSPFQCDUQQ-AUEPDCJTSA-N	442.395	1.770	50	50	IDGA	
CCOCc1nc(C)cc(NNC(=O)Nc2cnc(N(C)Cc3nccn3C)nc2)n1	1875309341	IYIMJRGAHNGBTL-UHFFFAOYSA-N	426.485	1.630	50	50	IDGA	
C[C@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)c2ncc(Br)cn2)CC1=O	2325820068	ZBQRSGYOWNBCKA-YPMHNXCESA-N	432.278	1.610	50	50	IDGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)c2c1c1ccccc1oc2=O	1063357	ZTVGXPJAJOFWEE-QHCPKHFHSA-N	429.388	1.685	50	50	IDGA	
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1c(F)c(F)c(Br)c(F)c1F	25580879	IUIHJCQEBNZOJQ-IJUHEHPCSA-N	440.111	1.706	50	50	IDGA	
O=C(NNc1ncncc1Cl)C(=O)Nc1ccc(Cl)c(-n2nnnc2C2CC2)c1	1875265111	KORFCOCJJGJINB-UHFFFAOYSA-N	434.247	1.718	50	50	IDGA	
CC(C)(CBr)c1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1	1875355178	CGBSXHBKVXCBDU-AWEZNQCLSA-N	446.305	1.701	50	50	IDGA	
CO[C@H]1C[C@H](C(=O)NNC(=O)COc2ccccc2Cc2ccccc2)N(C(C)=O)C1	252489965	KGHHGUWZJZSIDL-VQTJNVASSA-N	425.485	1.439	50	50	IDGA	
C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN	66324358	OWBSENATMOVZME-UHFFFAOYSA-N	444.302	1.763	50	50	IDGA	
CC(C)(C)CC(=O)N1CSC[C@@H]1C(=O)NNc1cc(C(F)(F)F)nc2ncnn12	1875261553	CBWMCFDKIHZKST-SECBINFHSA-N	431.444	1.924	50	50	IDGA	
CC(=O)Nc1ccc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1	2082931256	LYCCFMLPQJEQMC-MRXNPFEDSA-N	428.470	1.337	50	50	IDGA	
COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC	19862281	LQVCIYOVFYVPSY-BUVRLJJBSA-N	426.517	1.980	50	50	IDGA	
COC(O)=C1C=CC(=N/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1	334158035	JXQYSPJLJKSPJX-KPSBDLNYSA-N	429.454	1.249	50	50	IDGA	
O=C(NNC(=O)c1ccco1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O	8443513	HJICBRKGALMGMZ-UHFFFAOYSA-N	444.359	1.162	50	50	IDGA	
CN1CCN(S(=O)(=O)c2ccc(NNC(=O)c3cc(F)c(O)c(Cl)c3)cc2)CC1	772427303	MAGDUTPMKHMZSO-UHFFFAOYSA-N	442.900	1.878	50	50	IDGA	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN	19880931	MXPWFEYHDRBDHR-RTBURBONSA-N	428.489	1.360	50	50	IDGA	
CC(C)(C)OC(=O)N[C@H]1CCCCN(CC(=O)NCCSSCCC(=O)O)C1=O	1875388992	XRRVMWSNVFULNX-ZDUSSCGKSA-N	449.595	1.865	50	50	IDGA	
C=CCOc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210651	UOPNLMBDSBGUKB-LFVJCYFKSA-N	436.468	1.813	50	50	IDGA	
COCc1[nH]nc2c1[C@@H](c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2	20081515	ZTDGMXLGKMMRIU-IBGZPJMESA-N	441.488	1.494	50	50	IDGA	
O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1	22023330	FJQOZFIJMDVGLH-UKRRQHHQSA-N	427.258	1.751	50	50	IDGA	
CCOC(=O)[C@@H]1NN=C(C(=O)[C@@](C)(O)CBr)[C@H]1c1ccc([N+](=O)[O-])cc1	229940550	QMMFHUORWJAFJZ-KFNAQCHYSA-N	428.239	1.284	50	50	IDGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc2c(c1)OCCO2	2082929082	QICBPOKSEJNKHT-AWEZNQCLSA-N	429.454	1.150	50	50	IDGA	
COC(=O)Cc1[nH]nc2c1[C@]1(C(=O)Nc3ccc(C)c(Br)c31)C(C#N)=C(N)O2	12462654	NMDKRMOOULZDQA-SFHVURJKSA-N	444.245	1.521	50	50	IDGA	
O=C(CCl)N[C@@H]1CN(C(=O)CCN2CCCS2(=O)=O)CC[C@H]1c1ccc(F)cc1	1875383271	MZQBIWFUDFFBOC-DLBZAZTESA-N	445.944	1.291	50	50	IDGA	
C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1	25623431	XMQVEOLJZJMHTR-LFVJCYFKSA-N	436.468	1.813	50	50	IDGA	
O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)N/N=C/c1c[nH]nc1-c1ccc(F)cc1	719900	TTXAKUORULZGBB-GZIVZEMBSA-N	434.391	1.748	50	50	IDGA	
CN1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	55185021	NTUNQMZWRMLVKT-UHFFFAOYSA-N	445.501	1.988	50	50	IDGA	
COC(=O)c1cc(NC(=S)NNC(=O)c2cc(OC)cc(OC)c2)cc(C(=O)OC)c1	2330050	ULOHMDMMSJUSSD-UHFFFAOYSA-N	447.469	1.908	50	50	IDGA	
CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2cc(Br)ccc21	1421799	YQJRUZKPRIDQAY-GOSISDBHSA-N	430.214	1.243	50	50	IDGA	
O=C(NNc1cnc2ccccc2n1)[C@@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1	774772143	VTNZQKQLHCXYIP-SFHVURJKSA-N	431.456	1.623	50	50	IDGA	
O=C(CCl)NC[C@@H](NC(=O)[C@H]1CCc2nnnn2CC1)c1ccc2ccccc2c1	1875386839	ZZISNHVWMRKQLG-MAUKXSAKSA-N	426.908	1.991	50	50	IDGA	
O=C(O)COc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1	25504706	GVWMLERVEYDZPL-DJKKODMXSA-N	425.850	1.232	50	50	IDGA	
O=Cc1cc(C(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)ccc1B(O)O	2325873292	CBCPSMQNZOKZIX-NRFANRHFSA-N	431.232	1.839	50	50	IDGA	
CC(=O)C[C@H]1[C@@]2([N+](=O)[O-])CN(CCBr)C[C@@]1([N+](=O)[O-])C(=O)c1ccccc12	169616651	JOCASRDDRJGRLI-UAGQMJEPSA-N	440.250	1.676	50	50	IDGA	
CCCCCn1nc(C(=O)NNS(=O)(=O)c2c(N)noc2C)c2ccccc2c1=O	241634585	PNQSFVHNLHSCGR-UHFFFAOYSA-N	434.478	1.089	50	50	IDGA	
N#CC1=C(C(=O)NCCCN2CCN(CCCNC(=O)C3=C(C#N)CCC3)CC2)CCC1	2325716034	OLTJNHYSRXJWOE-UHFFFAOYSA-N	438.576	1.625	50	50	IDGA	
Cn1cc(I)c(C(=O)NNC(=S)Nc2ccc3c(c2)OCO3)n1	2858138	YMWXRLLBPAZCQL-UHFFFAOYSA-N	445.242	1.385	50	50	IDGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@@]25C[C@@H](Br)[C@H](O)C[C@@]12[C@H]5[C@H]34	257357726	PPEJIKFWQLVNPP-FLAHVKRQSA-N	428.286	1.307	50	50	IDGA	
Cc1cc(C)nc(NNC(=O)c2cccc(NS(=O)(=O)c3ccc4nn[nH]c4c3)c2)n1	1875253092	WGCMBJFVLQEWTA-UHFFFAOYSA-N	438.473	1.922	50	50	IDGA	
O=C(N/N=C/c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210716	YANBBFVJDGBGIR-OEAKJJBVSA-N	438.440	1.019	50	50	IDGA	
COc1cccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2cccc(OC)c2)C=3C#N)c1	629372	FSVDYOCGEXYJPN-FSBBIFGZSA-N	442.500	1.878	50	50	IDGA	
CC(=O)Nc1ccc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1	2082931255	LYCCFMLPQJEQMC-INIZCTEOSA-N	428.470	1.337	50	50	IDGA	
CC(=O)NNc1nc(C)c([C@H](/C=C/c2ccc(NC(C)=O)cc2)NNC(N)=S)s1	25585266	BGNWDZHUGHAPKP-PPYMECGQSA-N	433.563	1.965	50	50	IDGA	
O=C(CCl)N[C@H]1CCCO[C@@H]1C1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1	1875386769	YEEZQIGVKRPTKQ-PKOBYXMFSA-N	439.915	1.583	50	50	IDGA	
C/C(=N\NC(=O)c1c(O)c2ccccc2n(C)c1=O)c1c(O)c2ccccc2n(C)c1=O	102296637	SRLUFBCIPHYSTA-WYMPLXKRSA-N	432.436	1.956	50	50	IDGA	
COc1ccc(OC)c(S(=O)(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1	16345777	NBPVFIQOWKVKQR-UHFFFAOYSA-N	426.407	1.636	50	50	IDGA	
CCn1ncc(NC(=S)NNC(=O)CC23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)c1C	13960008	MVBZXXCFSCBXAC-JNKARSBBSA-N	443.581	1.901	50	50	IDGA	
O=C(CCl)NC[C@@H](NC(=O)[C@@H]1CCc2nnnn2CC1)c1ccc2ccccc2c1	1875386838	ZZISNHVWMRKQLG-CRAIPNDOSA-N	426.908	1.991	50	50	IDGA	
COc1ccc(/C=C(/NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NN)c(OC)c1	13763816	LVWHFCVXSFNGQY-OVCLIPMQSA-N	431.445	1.490	50	50	IDGA	
CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc2oc(=O)ccc2c1	340880310	FHTZQUMMUIWYGE-DISPHTKASA-N	439.449	1.323	50	50	IDGA	
CCc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2nc(O)[nH]c(=O)c21	1122783	AMORDMNBOMYMPR-QHCPKHFHSA-N	431.452	1.952	50	50	IDGA	
CC(C)c1ccc([C@H](CNC(=O)c2cc3n(n2)C[C@@H](C)NC3=O)NC(=O)CCl)cc1	1875386815	ZLMLICMJZLUERS-DYVFJYSZSA-N	431.924	1.965	50	50	IDGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)c2ccccn2)c2cc(Br)ccc21	17097341	TVAKNDBKSISIPR-PGMHBOJBSA-N	431.246	1.888	50	50	IDGA	
CN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2cc(Br)ccc21	1421798	YQJRUZKPRIDQAY-SFHVURJKSA-N	430.214	1.243	50	50	IDGA	
CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc2oc(=O)ccc2c1	340880317	FHTZQUMMUIWYGE-ZXMBATIKSA-N	439.449	1.323	50	50	IDGA	
COc1ccc(CCNC(=S)NNC(=O)[C@H](C)Oc2ccc3c(c2)OCO3)cc1OC	2851639	OHKTXVNTHQYQNJ-ZDUSSCGKSA-N	447.513	1.938	50	50	IDGA	
COC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1	100613878	HWIWBBBQTXZASV-UHFFFAOYSA-N	446.441	1.046	50	50	IDGA	
Cc1cc(C)n2nc(C(=O)N[C@H]3C[C@@](CNC(=O)CCl)(c4ccccc4)C3)nc2n1	1875383052	DTIMTQIRAMXHEC-NBEIKUQISA-N	426.908	1.926	50	50	IDGA	
COc1ccc([C@@H]2CN(C(=O)Cn3c(=O)oc4ccccc43)C[C@H]2NC(=O)CCl)cc1	1875383538	YEFMCKOSJXMGJT-DLBZAZTESA-N	443.887	1.953	50	50	IDGA	
COc1cc(/C=N/NC(=O)CCCC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O	1885456	ZUNWVBHSGJRKRK-FWSOMWAYSA-N	428.445	1.886	50	50	IDGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1O	25623452	FOWHSRJHQVYOOF-BUVRLJJBSA-N	436.468	1.682	50	50	IDGA	
C[C@H](Oc1ccc2c(c1)CCC2)C(=O)NNC(=S)Nc1ccc(S(N)(=O)=O)cc1	2858500	OBQWPDKDKRTALC-LBPRGKRZSA-N	434.543	1.608	50	50	IDGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2cccc(Cl)c2)c2ccccc21	252679654	PSFASTQZTGDDRV-UHFFFAOYSA-N	428.832	1.110	50	50	IDGA	
O=C(NCCNS(=O)(=O)c1ccccc1)NNC(=O)c1cccc(C(F)(F)F)c1	730028134	MLPANRCLLAOLMK-UHFFFAOYSA-N	430.408	1.628	50	50	IDGA	
O=C(CCl)N[C@@H]1CCCO[C@H]1C1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1	1875386768	YEEZQIGVKRPTKQ-MJGOQNOKSA-N	439.915	1.583	50	50	IDGA	
O[C@H]1[C@H](O)[C@@H](O)[C@@H](Oc2ccc(Br)cc2)O[C@H]1CI	252694429	KMKUGSBGWATLAO-MJDLHHQISA-N	445.047	1.071	50	50	IDGA	biogenic
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc21	252679838	RXYYXYKVWZEPLW-UHFFFAOYSA-N	428.832	1.110	50	50	IDGA	
O=C(O)CCC(=O)NNC(=O)CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1	8455184	LWMSTPPGHUOORS-UHFFFAOYSA-N	434.518	1.952	50	50	IDGA	
O=C(COCC(=O)NN=Cc1ccc([N+](=O)[O-])cc1)NN=Cc1ccc([N+](=O)[O-])cc1	16667206	BYRVERDEYCYJOK-UHFFFAOYSA-N	428.361	1.120	50	50	IDGA	
CCCn1nc(C(=O)NNC(=O)[C@H]2COCCN2CC2CCC2)c2ccccc2c1=O	170600632	IUNCAHUIHDDZJH-GOSISDBHSA-N	427.505	1.068	50	50	IDGA	
COc1ccc(/C=N/NC(=O)CC(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC	2566344	NHXGIMIQQUHXPY-FWSOMWAYSA-N	428.445	1.712	50	50	IDGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25C[C@@H](Br)[C@H](O)C[C@@]12[C@H]5[C@H]34	257357729	PPEJIKFWQLVNPP-OTLVIJGASA-N	428.286	1.307	50	50	IDGA	
COC(=O)CN1C(=O)/C(=N\NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc21	2542370	LZGMKTRRMCCIEB-MNDPQUGUSA-N	427.329	1.157	50	50	IDGA	
Cn1cc(I)c(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)n1	16345991	QMMXTUKEHCSXPW-UHFFFAOYSA-N	430.162	1.399	50	50	IDGA	
O[C@H]1[C@H](O)[C@H](CI)O[C@H](Oc2ccc(Br)cc2)[C@H]1O	252694430	KMKUGSBGWATLAO-OSUNSFLBSA-N	445.047	1.071	50	50	IDGA	biogenic
O=C(N/N=C/c1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)N1CCOCC1	4209562	BQCVKHYDDOGQDG-FYJGNVAPSA-N	425.401	1.156	50	50	IDGA	
Cn1cc(C(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)c(=O)n(C)c1=O	1875385995	GSIGDJXHUVBLQT-QGZVFWFLSA-N	428.876	1.063	50	50	IDGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)c(OC)c2)C1	13321161	VOPHQAFZBIGDFP-OOXYOOLHSA-N	449.533	1.606	50	50	IDGA	
C#CCOc1c(I)cc(/C=N/NC(=O)c2nonc2N)cc1OC	22023106	CIOKVDMVELZLOH-REZTVBANSA-N	441.185	1.041	50	50	IDGA	
O=C(CCl)N[C@H]1CCCO[C@H]1C1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1	1875386766	YEEZQIGVKRPTKQ-HKUYNNGSSA-N	439.915	1.583	50	50	IDGA	
Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]	29053729	UGJWRPJDTDGERK-UHFFFAOYSA-N	449.040	1.922	50	50	IDGA	investigational
CCc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2nc(O)[nH]c(=O)c21	1122785	AMORDMNBOMYMPR-HSZRJFAPSA-N	431.452	1.952	50	50	IDGA	
O=C(CCl)NC[C@@H](NC(=O)CN1CCCCS1(=O)=O)c1ccc2ccccc2c1	1875386154	KEKJZWLTIWMLQF-GOSISDBHSA-N	437.949	1.778	50	50	IDGA	
O=C(CCCSSCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	225815106	FCGMACUPMXOQJD-UHFFFAOYSA-N	432.476	1.143	50	50	IDGA