smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1	3130841	KAQQZBYPXPZHMX-NSHDSACASA-N	433.144	2.811	50	50	IFGA	
CCOc1cc(Br)cc(/C=N\NC(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)c1O	15930082	STTCPZYUHCFTCL-XBUYJPLBSA-N	446.301	2.533	50	50	IFGA	
Cc1ccc(C(=O)NNc2nc(O)c3ccccc3n2)cc1S(=O)(=O)N1CCCCC1	758299740	YGVOONSWISGNMS-UHFFFAOYSA-N	441.513	2.575	50	50	IFGA	
COc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)c1	1472136	YIBQDRCEDYOGJC-OAQYLSRUSA-N	430.464	2.835	50	50	IFGA	
COc1ccc(N2CCN(CN3C(=O)[C@]4(OC[C@H](CCl)O4)c4ccccc43)CC2)cc1	12420883	NNOPSCFZUDEFJC-CVDCTZTESA-N	443.931	2.629	50	50	IFGA	
Nc1nnnn1CC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12	828262	QVGATSGOIRFZBW-LIMNOBDPSA-N	443.298	2.715	50	50	IFGA	
COC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(Cl)cc1	5398739	BXADYUFLMNWGMO-VOMLJKFNSA-N	431.792	2.691	50	50	IFGA	
COc1ccc(O)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1	25540138	NQJVTHPJIKLTOK-ZVHZXABRSA-N	438.484	2.552	50	50	IFGA	
NNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1	1198518	DSEHBTNZILLWKE-JXMROGBWSA-N	429.068	2.565	50	50	IFGA	
C/C(=N\OCC(=O)N/N=C1\C(=O)N(CN2CCCC2)c2ccccc21)c1ccc(C)cc1	15745651	OTBOSVOFIGDUKK-GYZMRPOMSA-N	433.512	2.656	50	50	IFGA	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCl	16101939	MHUNHTADZGKXNC-FSZJIKETSA-N	438.948	2.571	50	50	IFGA	
CC(C)(C)[Si](OCCOCCOCCOCCO)(c1ccccc1)c1ccccc1	201647225	VUACEQJBJMUQHM-UHFFFAOYSA-N	432.633	2.605	50	50	IFGA	
CCOC(=O)COc1ccccc1/C=N/NC(=O)COc1cccc(Br)c1	704695	NQPMUQSMERCGOU-SRZZPIQSSA-N	435.274	2.920	50	50	IFGA	
O=S(=O)([C@H](Br)CBr)[C@H](Br)CBr	1560038	PLNSSDIUSODVQT-IMJSIDKUSA-N	437.773	2.633	50	50	IFGA	
C[C@@H]1CCc2sc(C(=O)N3CCC[C@@H](n4cc(CNC(=O)CCl)nn4)C3)cc2C1	1875385768	BCAVOLBMJDTVQB-CZUORRHYSA-N	435.981	2.797	50	50	IFGA	
COc1ccc(O)c(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1	5344812	PVPYWTZPOHTBDQ-HYARGMPZSA-N	425.466	2.966	50	50	IFGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4229643	IDGLQGNZWYSELP-FSJBWODESA-N	449.294	2.555	50	50	IFGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	4282977	DLIZKLPRVPTSTK-OEAKJJBVSA-N	431.408	2.936	50	50	IFGA	
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1	15774703	JHDGGRPEZQEEGJ-QQTULTPQSA-N	443.419	2.601	50	50	IFGA	
CC1(C)O[C@H]2[C@@H](O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1	169747034	OOVHEXLXHQNNLL-YSFYHYPLSA-N	428.601	2.800	50	50	IFGA	in-vitro
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)cc1	4231930	PSIWQYLOECWTJE-LPYMAVHISA-N	425.466	2.971	50	50	IFGA	
O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)NNC(=O)c1ccccc1O	1090099	ZMKXGVATROPYGE-DHDCSXOGSA-N	431.857	2.543	50	50	IFGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccccc1Cl	4335637	CDADACGTJOWTDF-AWQFTUOYSA-N	441.656	2.825	50	50	IFGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)NNC(=O)c1cc2ccccc2oc1=O	649780	GFEXYQWNJOBDCL-NSHDSACASA-N	431.242	2.784	50	50	IFGA	
Cc1ccc2c(c1Br)[C@]1(C(=O)N2)C(C#N)=C(N)Oc2[nH]nc(-c3ccncc3)c21	718592	GSWKYGRNMZSBEY-HXUWFJFHSA-N	449.268	2.867	50	50	IFGA	
Cc1ccccc1NC(=O)[C@@H]1[C@@H](c2cccs2)C(C#N)=C(SCC(N)=O)N[C@]1(C)O	239433436	XRUZMSXODHJDKY-LVCYWYKZSA-N	442.566	2.660	50	50	IFGA	
COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(OCCN2CCOCC2)c(OC)c1	20274935	DLXMHZZNXJZVPJ-XDJHFCHBSA-N	437.496	2.960	50	50	IFGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1O	2520033	AYUJSKFEJKNZJR-ZVHZXABRSA-N	438.484	2.552	50	50	IFGA	
O=C(NNc1cn[nH]c(=O)c1Cl)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1	5315933	XGFFQCQBMIRFBA-DESBJYGPSA-N	435.871	2.894	50	50	IFGA	
O=C(N/N=C1\C(=O)N(CN2CCCCC2)c2ccc(Br)cc21)c1cccnc1	95202417	NELZZCMLXIRHFR-NKFKGCMQSA-N	442.317	2.768	50	50	IFGA	
CCOc1cc(C(=O)NNC(=S)NCCCOC(C)C)cc(OCC)c1OCC	4724031	SACORZBLOBBCAM-UHFFFAOYSA-N	427.567	2.807	50	50	IFGA	
COc1ccc(N2CCN(CN3C(=O)[C@@]4(OC[C@H](CCl)O4)c4ccccc43)CC2)cc1	12420881	NNOPSCFZUDEFJC-WMZHIEFXSA-N	443.931	2.629	50	50	IFGA	
CCn1c(SCC(=O)N/N=C/c2cccc(OC)c2O)nnc1-c1ccc(OC)cc1	2321517	QNXICBQLDYAQJA-WSDLNYQXSA-N	441.513	2.930	50	50	IFGA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239331220	KHYQVLDAIPZWMH-UQPQVDFHSA-N	429.108	2.978	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)cc2)sc2c1CC[C@H](C)C2	2520412	UVYSYQYHMVJVJN-JHAVZTMOSA-N	429.498	2.844	50	50	IFGA	
CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccc(OC)cc2)o1	20613908	NXGXPSWKEAOSSG-UHFFFAOYSA-N	434.562	2.708	50	50	IFGA	
C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)c2cc(F)ccc2Br)CC1=O	2325730828	VVDFIWJLDTVSGW-JSGCOSHPSA-N	448.292	2.959	50	50	IFGA	
CCOc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)Nc4ccccc42)C(C#N)=C(N)O3)cc1OC	4167457	GYABMUZRBYTUQU-QHCPKHFHSA-N	429.436	2.808	50	50	IFGA	
N#CC1=C(N)C(C#N)(C#N)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CN(Cc3ccccc3)CC=C12	8926103	PFTSFGYYMOVXIX-QFQXNSOFSA-N	432.487	2.718	50	50	IFGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccc(C)cc1	9334912	LDEWPFVSVCWRCG-NHCUHLMSSA-N	449.532	2.782	50	50	IFGA	
O=C(NNc1ncnc2ccccc12)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	241720778	QSCOIEOBGLCXSD-IQGAEYHTSA-N	425.448	2.698	50	50	IFGA	
O=C(O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239338667	KXHQMAGGCJSUCQ-HKLHZYFVSA-N	443.091	2.667	50	50	IFGA	
O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	100879257	KXHQMAGGCJSUCQ-GRRRKWKPSA-N	443.091	2.667	50	50	IFGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@H]([C@H](OC(=O)OCc4ccccc4)[C@H]1O3)[C@H]2O	257357352	NPYSBXYNRRSOBF-VAABGGJYSA-N	438.549	2.940	50	50	IFGA	
COc1ccccc1[C@@H]1C(C#N)=C(C(=C=N)C#N)N[C@@](O)(C2CC2)[C@H]1[n+]1ccc(C)cc1	334157398	MUJRUFWIGXSNRQ-PZUNEJSGSA-N	426.500	2.794	50	50	IFGA	
C/C(=N\NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	13302295	QSWARODPBOWFLC-PSZYXBCASA-N	439.475	2.935	50	50	IFGA	
O=C(N/N=C/c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1nnc(-c2ccccc2)s1	4209769	PHMLTUNJKBNTFG-DJKKODMXSA-N	430.833	2.856	50	50	IFGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)NNC(=O)c1cc2ccccc2oc1=O	649781	GFEXYQWNJOBDCL-LLVKDONJSA-N	431.242	2.784	50	50	IFGA	
COc1ccccc1OCC(=O)N/N=C1\C(=O)N(C)c2c(C)cc(Br)cc21	14920965	VDUISVPHUCTATK-XLNRJJMWSA-N	432.274	2.642	50	50	IFGA	
COc1cc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc(OC)c1OC	1211487	DCCQICFTTUZRSD-YTRQYYDFSA-N	431.876	2.869	50	50	IFGA	
COc1ccc(/C=N/NC(=O)c2cc(Cl)ccc2OC)cc1Cn1cnc([N+](=O)[O-])n1	19800555	KMFCMXFBHWBKKN-LSFURLLWSA-N	444.835	2.669	50	50	IFGA	
COc1ccc(CCNC(=S)NNC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)cc1OC	2853126	XKXBUQRDVFGDHE-OAHLLOKOSA-N	443.569	2.698	50	50	IFGA	
COc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3nccs3)=C2C#N)cc1OC	9087174	CZKCFPWNAQZAQC-GFCCVEGCSA-N	430.511	2.871	50	50	IFGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@@H]2O)[C@@H](OC(=O)OCc2ccccc2)[C@H]1O3	257357350	NPYSBXYNRRSOBF-QAOKCREBSA-N	438.549	2.940	50	50	IFGA	
Cc1cc(N2C(N)=C(C#N)[C@@H](c3cc(Cn4cncn4)cs3)C3=C2CCCC3=O)no1	12446670	VPWWKXFZQAELEE-IBGZPJMESA-N	433.497	2.989	50	50	IFGA	
C/C(=N\NC(=O)COc1ccc(Cl)cc1Br)c1cccc(-n2cnnn2)c1	25781573	XRXJLTOLYHUVPG-SRZZPIQSSA-N	449.696	2.997	50	50	IFGA	
CCOc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)ccc1O	19892806	QGYDUABWUVSJJE-ZVHZXABRSA-N	430.936	2.712	50	50	IFGA	
CC(C)(C)OC(=O)N1C[C@H](C#N)C2(CC(C(=O)NCCSSCCC(=O)O)C2)C1	1875388669	LLBWTMMNFCZNQC-BIWSTMPVSA-N	443.591	2.746	50	50	IFGA	
COC(=O)c1ccc(/C=N/NC(=O)COc2ccc(I)cc2)cc1	1234711	TTXZEAFDJKWGBP-VXLYETTFSA-N	438.221	2.607	50	50	IFGA	
Cc1ccccc1OCC(=O)NN=C1C=CC(=NNC(=O)COc2ccccc2C)C=C1	253470594	MEASMOMTIFYEEI-UHFFFAOYSA-N	432.480	2.832	50	50	IFGA	
O=C(CNC(=O)NCc1ccco1)NNC(=O)Nc1cc(C(F)(F)F)ccc1Cl	2155873	GSPVZVMHEUXGNU-UHFFFAOYSA-N	433.774	2.604	50	50	IFGA	
CCn1c(SCC(=O)N/N=C/c2ccc(O)c(OC)c2)nnc1-c1ccc(OC)cc1	2325987	BTSKCTFEULDZNH-WSDLNYQXSA-N	441.513	2.930	50	50	IFGA	
COC(=O)COc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	1146257	AEWXUCNSIAGFQM-QGZVFWFLSA-N	433.258	2.816	50	50	IFGA	
COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1	3130842	KAQQZBYPXPZHMX-LLVKDONJSA-N	433.144	2.811	50	50	IFGA	
CSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccccc43)C3=C2CCCC3=O)s1	12371925	UTQNKCXRLGSRRU-FQEVSTJZSA-N	436.522	2.671	50	50	IFGA	
O=C(O)c1ccccc1N1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C1=O	100509093	MRHFWRGYDKVVEI-CKIJPRSSSA-N	431.080	2.811	50	50	IFGA	
O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	239274735	AQAXYDDYNVXYEF-DZDPUUJWSA-N	443.091	2.667	50	50	IFGA	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccccc3N)c3ccccc32)cc1	821999	IAXUZTYHZKAVBZ-QYQHSDTDSA-N	427.464	2.697	50	50	IFGA	
CCn1c(=O)c(C(=O)NNC(=O)c2ccc(Br)cc2)c(O)c2ccccc21	100551302	XUWNCZDFYIEWRV-UHFFFAOYSA-N	430.258	2.564	50	50	IFGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCC2	17098857	QGRPLKVQDPFBGH-UHFFFAOYSA-N	434.499	2.871	50	50	IFGA	
COc1cc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	1080516	NZFKONOXFYREOU-IBGZPJMESA-N	426.517	2.925	50	50	IFGA	
COc1ccc(/C=N\NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1	32609494	GLKFNAUHVYRMSI-IWIPYMOSSA-N	448.504	2.801	50	50	IFGA	
Cn1c(C(=O)NN)c(SSc2c(C(=O)NN)n(C)c3ccccc23)c2ccccc21	71770072	SSCAVVWVDIAMOJ-UHFFFAOYSA-N	440.554	2.676	50	50	IFGA	
CCCn1c(=O)c(C(=O)NNC(=O)c2ccc(Br)cc2)c(O)c2ccccc21	100515497	XUYAAMCXFAUCRL-UHFFFAOYSA-N	444.285	2.954	50	50	IFGA	
COc1ccc(O)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1	2520363	PHIIONLPZHTDEB-ZVHZXABRSA-N	432.436	2.742	50	50	IFGA	
O=C(CCl)NCCC(=O)NC[C@H]1CCCCN1C(=O)c1cc2cc(Cl)ccc2o1	1875385871	DGVPTPHKDDOYTI-OAHLLOKOSA-N	440.327	2.942	50	50	IFGA	
CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CCN(C)C)c(=O)c32)cc1OCC	2246446	JEKGBAYDTURXDT-NRFANRHFSA-N	438.528	2.734	50	50	IFGA	
COC(=O)c1ccc(COc2ccc([C@@H]3C(C#N)=C(N)Oc4[nH]nc(C)c43)cc2OC)o1	9087877	CWEDLRQBPNNUTR-LJQANCHMSA-N	436.424	2.904	50	50	IFGA	
N#CC1=C(N)C(C#N)(C#N)[C@]2(C(=O)Nc3ccccc32)[C@H]2CN(Cc3ccccc3)CC=C12	13511357	PFTSFGYYMOVXIX-LVXARBLLSA-N	432.487	2.718	50	50	IFGA	
O=C(NNc1ncnc2ccccc12)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1	241720779	QSCOIEOBGLCXSD-SLUIBLPYSA-N	425.448	2.698	50	50	IFGA	
COc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3nccs3)=C2C#N)cc1OC	9087173	CZKCFPWNAQZAQC-LBPRGKRZSA-N	430.511	2.871	50	50	IFGA	
COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OS(=O)(=O)c1ccc(F)cc1	2824983	BZGQQSTXWVOVJD-FSJBWODESA-N	429.429	2.761	50	50	IFGA	
O=C(CCl)NC[C@@H](Cc1ccccc1)[C@@H]1CCCCN1C(=O)c1cc2n(n1)CCOC2	1875385812	CAEYIWDCTDBPDX-NQIIRXRSSA-N	444.963	2.622	50	50	IFGA	
CNc1nc(C)cc(C(=O)NNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)n1	798151546	SDHNAZCPAKJTPS-UHFFFAOYSA-N	427.468	2.754	50	50	IFGA	
CCn1c(SCC(=O)N/N=C2\C(=O)Nc3ccccc32)nnc1-c1ccc(OC)cc1	864059	VWAAXILOVMCQQM-UHFFFAOYSA-N	436.497	2.538	50	50	IFGA	
O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1ccc(CN2CCOCC2)cc1	19770572	FDFNEDLYXRYVQW-SSDVNMTOSA-N	446.301	2.774	50	50	IFGA	
CCn1c(SCC(=O)N/N=C/c2ccc(O)cc2O)nnc1-c1ccc(OC)cc1	864036	ILFSIRFAAUCLCZ-SRZZPIQSSA-N	427.486	2.627	50	50	IFGA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239331218	KHYQVLDAIPZWMH-KJKVDNPUSA-N	429.108	2.978	50	50	IFGA	
C=CC(=O)N1CCC(C(=O)NNC(=O)c2c(F)cccc2Cl)(c2ccccc2)CC1	1875371622	HIAISDZCVDYECE-UHFFFAOYSA-N	429.879	2.987	50	50	IFGA	
COc1cc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)c(OC)c1	2388926	CGDDRJBXLURHMD-FSJBWODESA-N	440.456	2.884	50	50	IFGA	
O=C(O)Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)cc2)cc1	1875262594	ACXNAYFYIKPRLB-UHFFFAOYSA-N	440.477	2.516	50	50	IFGA	
COc1cc(/C=N/NC(=O)CNc2ccccc2C)cc(I)c1O	1228169	VQZUBYWSYAQJAF-AWQFTUOYSA-N	439.253	2.876	50	50	IFGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210618	URBLTQMVBOGTTL-FSJBWODESA-N	449.294	2.555	50	50	IFGA	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1	13321348	WEWMRUMLJAPNSB-WECDIVOHSA-N	437.452	2.857	50	50	IFGA	
CC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@@H]2O1	169808156	XJKAZNSYWAGYDQ-MLNNCEHLSA-N	428.601	2.800	50	50	IFGA	in-vitro
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@H]1c1ccc(OC)cc1	12420512	YUQOLUWQQSOWOX-GOSISDBHSA-N	437.427	2.732	50	50	IFGA	
O=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)O[C@H](CCCl)C(=O)c1ccc(F)cc1	239235706	WNUICOLQRVMPRT-DFXHGPDCSA-N	435.879	2.970	50	50	IFGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccccc1	4347371	RVDYUVLBFZYKGL-MZJWZYIUSA-N	449.438	2.934	50	50	IFGA	
C[C@@H]1CCc2sc(C(=O)N3CCC[C@H](n4cc(CNC(=O)CCl)nn4)C3)cc2C1	1875385767	BCAVOLBMJDTVQB-CJNGLKHVSA-N	435.981	2.797	50	50	IFGA	
O=C(N/N=C/c1cc(Br)cc(I)c1O)c1ccccn1	865443	FCQSPOOETFXWTD-REZTVBANSA-N	446.042	2.918	50	50	IFGA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)NCCSSCCC(=O)O)OCC12CCC2	1875388798	QMAPGDPGBUSYHK-ZDUSSCGKSA-N	434.580	2.517	50	50	IFGA	
CN(C)c1ccc(C(=O)NN=C2C=CC(=NNC(=O)c3ccc(N(C)C)cc3)C=C2)cc1	253470542	DHQXUKBDRUIXHW-UHFFFAOYSA-N	430.512	2.816	50	50	IFGA	
C[C@H]1CCc2sc(C(=O)N3CCC[C@H](n4cc(CNC(=O)CCl)nn4)C3)cc2C1	1875385766	BCAVOLBMJDTVQB-BBRMVZONSA-N	435.981	2.797	50	50	IFGA	
O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)Cc2cnn3c2CCCC3)CC1	1875386430	QCVYJCQWTIDCBK-UHFFFAOYSA-N	428.964	2.677	50	50	IFGA	
O=C(CCl)NC[C@@H](Cc1ccccc1)[C@H]1CCCCN1C(=O)c1cc2n(n1)CCOC2	1875385814	CAEYIWDCTDBPDX-WIYYLYMNSA-N	444.963	2.622	50	50	IFGA	
COc1ccccc1-c1cc(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)[nH]n1	5297129	BEQZHCGKTCVKOI-UHFFFAOYSA-N	440.257	2.934	50	50	IFGA	
CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1cc(NC(=O)NNc2ncc(Cl)cn2)cn1	1875352765	DEJRNHCRYGFDPS-CQSZACIVSA-N	436.904	2.875	50	50	IFGA	
O=C(CCl)NC[C@@H](NC(=O)[C@@H]1CC(C2CCOCC2)=NO1)c1ccc2ccccc2c1	1875386131	JPTKGJCMFAJWBD-RTWAWAEBSA-N	443.931	2.924	50	50	IFGA	
CCc1cccc2c1NC(=O)/C2=N\NC(=O)[C@]1(C)CC1(Br)Br	17096279	YZNOBDGEKHVIEJ-AWEZNQCLSA-N	429.112	2.918	50	50	IFGA	
CN(Cc1ccccc1)c1nc2ccccn2c(=O)c1/C=N/NC(=O)c1ccccc1O	911124	XJDFMXJEXSEMCG-MFKUBSTISA-N	427.464	2.800	50	50	IFGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)cc(OC)c1OC(C)=O	1475194	ZZGIGEYAALSQFD-UFFVCSGVSA-N	428.470	2.748	50	50	IFGA	
COc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OC	1471758	WZRZOWPKCUJRRO-HXUWFJFHSA-N	430.464	2.835	50	50	IFGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)OC3)c2ccccc21	12361956	PXGOFUUWDQHUHQ-DEOSSOPVSA-N	442.862	2.583	50	50	IFGA	
COc1cc(/C=N/NC(=O)c2cccc(I)c2)ccc1OC(C)=O	668235	XRQOAMVDUYYCCJ-VXLYETTFSA-N	438.221	2.989	50	50	IFGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1O	5344773	FULAKRDGMOCHFC-HYARGMPZSA-N	425.466	2.966	50	50	IFGA	
O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccccc1O	8871655	UWWKOPGYGCGNMT-RVDMUPIBSA-N	447.563	2.896	50	50	IFGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1O	2520401	IAYWNBWIVACLLR-ZVHZXABRSA-N	432.436	2.742	50	50	IFGA	
O=C(N[C@@H](C(=O)N/N=C/c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	8686152	INIJLTOZUZPYLC-JAMLUQCHSA-N	425.448	2.545	50	50	IFGA	
CCOC(=O)N1[C@H]2C=C[C@@H]([C@@H]3[C@@H](Br)[C@@H](Br)[C@@H]23)N1C(=O)OCC	252488508	ITNNVRMPCOZLJK-SDONNHMOSA-N	438.116	2.912	50	50	IFGA	
O=C(CCCCC(=O)N/N=C/c1nc2ccccc2[nH]1)N/N=C/c1nc2ccccc2[nH]1	2059522	KLCVUGQFELZWMA-RNIAWFEPSA-N	430.472	2.600	50	50	IFGA	
O=C(NN=C1C=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C1)c1ccc([N+](=O)[O-])cc1	3124274	ZLGZSGMASOUOBD-UHFFFAOYSA-N	435.352	2.928	50	50	IFGA	
O=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1nnc(-c2ccccc2)s1	4229785	ZHGMDLXECRFAMX-DJKKODMXSA-N	446.286	2.762	50	50	IFGA	
Cc1cc(Cl)cc2c1NC(=O)[C@@]2(O)C/C(=N/NC(=O)CC#N)c1cccc([N+](=O)[O-])c1	5808880	SRNIKBHYSWLXRZ-VMTJQQBPSA-N	441.831	2.521	50	50	IFGA	
O=C(COc1ccccc1Br)NNC(=S)Nc1ccc2c(c1)OCCO2	17101901	LNGWZYJKRNPUTE-UHFFFAOYSA-N	438.303	2.617	50	50	IFGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	8426548	MPNKOHHQCVEZPU-ZLOXQWCVSA-N	428.404	2.910	50	50	IFGA	
COc1cc(Br)ccc1NC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br	238997319	AESNCYHFSFMKKD-CQSLXQFASA-N	445.107	2.967	50	50	IFGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC	2572283	OPUCLUAWYHCHMA-KEBDBYFISA-N	436.262	2.564	50	50	IFGA	
COc1ccc(C=NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	16134114	HDJBAKPMHXGYKQ-UHFFFAOYSA-N	431.514	2.642	50	50	IFGA	
C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccc(NC(=O)c2ccncc2)cc1	8453888	PQVWNWPBZPBNER-FSJBWODESA-N	441.289	2.984	50	50	IFGA	
O=C(CCCCC(=O)NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1	16186997	BRXRGPSNUAJCJG-UHFFFAOYSA-N	444.586	2.582	50	50	IFGA	
O=C(CCl)NC[C@H](Cc1ccccc1)[C@H]1CCCCN1C(=O)c1cc2n(n1)CCOC2	1875385811	CAEYIWDCTDBPDX-GHTZIAJQSA-N	444.963	2.622	50	50	IFGA	
Cc1ccc(N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)cc1	1192989	YWRKOVBOQNUJGG-UHFFFAOYSA-N	448.504	2.663	50	50	IFGA	
NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1	2854536	KHVMHGCSQBSNEZ-UHFFFAOYSA-N	426.523	2.632	50	50	IFGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1	43190599	IWEXKCYGYTWRHE-CVKSISIWSA-N	431.448	2.795	50	50	IFGA	
COc1ccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)cc1I	1226601	POVFEWIJKCNRBV-ARFNDINWSA-N	438.221	2.590	50	50	IFGA	
COC(=O)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccc(NC(C)=O)cc1	5317210	KWJLGGOCZSCNGY-SAHIIKMKSA-N	443.847	2.741	50	50	IFGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	239259367	ZCDMNVVYMXYOLY-HKLHZYFVSA-N	444.079	2.877	50	50	IFGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(Cl)c2)C(N)=C(C#N)[C@@H]1c1cccnc1	12417458	NEHHZUALLWZBAD-INIZCTEOSA-N	442.834	2.772	50	50	IFGA	
Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C2\C(=O)Nc3ccccc32)[nH]n1	5353672	UYJNRFHGRMMORV-UHFFFAOYSA-N	425.452	2.965	50	50	IFGA	
Cc1cccc(Cn2c(=O)oc3cc(NC(=O)NN=c4nc5ccccn5[nH]4)ccc32)c1	1875359147	WCQXDNLOFJOKLV-UHFFFAOYSA-N	429.440	2.564	50	50	IFGA	
CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C2=C1CCCC2=O	12413950	KIIKOGRCTCXLSM-AREMUKBSSA-N	439.519	2.964	50	50	IFGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@@H]1c1cn(CC(N)=O)nc1-c1ccccc1	16319972	OSEMGMPDSKZMKU-IBGZPJMESA-N	437.463	2.644	50	50	IFGA	
CCOc1c(Br)cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1OC	8853789	FHGOXPDRIZVPNB-WUXMJOGZSA-N	432.278	2.563	50	50	IFGA	
O=S1(=O)C[C@H](Br)[C@H](C(Br)(Br)Br)C1	25557920	IGEWEZJJNQMEFU-DMTCNVIQSA-N	449.784	2.633	50	50	IFGA	
O=C(NNc1ncnc2ccccc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	241720777	QSCOIEOBGLCXSD-HZVDNRATSA-N	425.448	2.698	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CCCC2	25583888	QZPRGNHFFGJWKA-SRZZPIQSSA-N	444.469	2.801	50	50	IFGA	
CC(C)(C)OC(=O)N[C@@H]1CCCn2nc(C(=O)NCCSSCCC(=O)O)cc21	1875388982	XLHKGTSUTYDUGC-GFCCVEGCSA-N	444.579	2.829	50	50	IFGA	
CCN(CC)C(=O)CSC1=C(C#N)[C@@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)N1	9089184	MCWBJQRTHZMUJD-CQSZACIVSA-N	433.530	2.653	50	50	IFGA	
COc1cc(OCc2cccc(F)c2)ccc1C(=O)N/N=C(\C)Cn1cnc([N+](=O)[O-])n1	25581727	DOLPPOIFUNGANT-YDZHTSKRSA-N	442.407	2.719	50	50	IFGA	
Cc1cc(=O)oc2cc(NC(=S)NNC(=O)[C@H](C)Oc3ccc4c(c3)OCO4)ccc12	1119779	AYTBXCROSWSTGX-LBPRGKRZSA-N	441.465	2.615	50	50	IFGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)c(OC)c1	1472138	QZNJYNYCJDXDHY-OAQYLSRUSA-N	430.464	2.835	50	50	IFGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(Cl)c2)C(N)=C(C#N)[C@H]1c1cccnc1	12417460	NEHHZUALLWZBAD-MRXNPFEDSA-N	442.834	2.772	50	50	IFGA	
CCN(CC)CN1C(=O)/C(=N\NC(=O)CO/N=C(\C)c2ccc(C)cc2)c2ccccc21	12559648	ZFNZGYKRWUBTBA-GYZMRPOMSA-N	435.528	2.902	50	50	IFGA	
O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1cccs1	12292076	VPTHBPPKPIKCMH-UHFFFAOYSA-N	448.751	2.879	50	50	IFGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccc(C)cc1	9334911	LDEWPFVSVCWRCG-LEWJYISDSA-N	449.532	2.782	50	50	IFGA	
Cc1cc(O)ccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	242701536	WHBYAKCYZUDQAB-IFLCCBJRSA-N	429.108	2.983	50	50	IFGA	
C[C@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)c2cc(F)ccc2Br)CC1=O	2325730829	VVDFIWJLDTVSGW-OCCSQVGLSA-N	448.292	2.959	50	50	IFGA	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1	13321350	WEWMRUMLJAPNSB-NUEOOLDDSA-N	437.452	2.857	50	50	IFGA	
N#CC1=C(N)Nc2nc(SCc3cccc(F)c3)[nH]c(=O)c2[C@]12C(=O)Nc1ccccc12	12377351	WPWYWQQKKAIFMR-JOCHJYFZSA-N	446.467	2.559	50	50	IFGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1n[nH]c2c1CCC2	820796	JDXKYDOQOULKRL-UBKPWBPPSA-N	428.084	2.893	50	50	IFGA	
COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2ccc(C)cc21	3183287	RUDTYULUNONVGU-PYCFMQQDSA-N	432.274	2.642	50	50	IFGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	8426543	MPNKOHHQCVEZPU-ZAMGYDSWSA-N	428.404	2.910	50	50	IFGA	
C[C@H](Oc1ccc(Br)cc1Cl)C(=O)NNC(=S)NC[C@H]1CCCO1	17100777	WJDWMEARUCKOFM-GXSJLCMTSA-N	436.759	2.544	50	50	IFGA	
O=S1(=O)C[C@H](C(Br)(Br)Br)[C@@H](Br)C1	3078041	IGEWEZJJNQMEFU-IMJSIDKUSA-N	449.784	2.633	50	50	IFGA	
CCCC(=O)N1CSC[C@@H]1C(=O)NNc1cc(C(F)(F)F)nc(-c2cccnc2)n1	734257497	BINDWEQPKHBETF-GFCCVEGCSA-N	440.451	2.702	50	50	IFGA	
O=C(N/N=C/c1c(Sc2ccccn2)nc2ccccn2c1=O)c1ccc([N+](=O)[O-])cc1	19833287	CWAHQTNNQDOCRD-YDZHTSKRSA-N	446.448	2.913	50	50	IFGA	
COc1ccc(/C=N\NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	100317818	HDJBAKPMHXGYKQ-JCMHNJIXSA-N	431.514	2.642	50	50	IFGA	
COC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(Cl)cc1	5398733	BXADYUFLMNWGMO-LRSOKBAUSA-N	431.792	2.691	50	50	IFGA	
CCN1C(=O)C(=NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21	238900484	IUIZOGUXUIECFI-ZDUSSCGKSA-N	449.536	2.785	50	50	IFGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@@H]2O)[C@H](OC(=O)OCc2ccccc2)[C@H]1O3	257357353	NPYSBXYNRRSOBF-YCUVNJAFSA-N	438.549	2.940	50	50	IFGA	
CC(C)(CC(=O)O)CC(=O)NNC(=O)c1cc(Br)c(Br)s1	19635270	DGTPMTOMXNBTAJ-UHFFFAOYSA-N	442.129	2.925	50	50	IFGA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3nn(C)cc3Cl)cc2)cc1	2100036	BFRAZHCGQQQFSF-SRZZPIQSSA-N	432.889	2.914	50	50	IFGA	
CCOC(=O)C1=C(C(=O)OCC)[C@H]2C=C[C@H]1[C@@H]1[C@H](Br)[C@H](Br)[C@@H]21	230121148	BMXZYPYGMGQTHX-ZEDYSCTASA-N	434.124	2.998	50	50	IFGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC	1080078	YXNOMZQWSUQGOU-GOSISDBHSA-N	426.517	2.925	50	50	IFGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=O)c1ccccc1NC(=O)c1ccccc1	15658598	HODFAGWNOSDTTO-UHFFFAOYSA-N	429.392	2.933	50	50	IFGA	
COC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(N(C)C)o2)sc(C(=O)N(C)C)c1C	17096891	NDDRWZLEFNTSDW-FMIVXFBMSA-N	430.486	2.750	50	50	IFGA	
Cc1cc(N2C(N)=C(C#N)[C@H](c3cc(Cn4cncn4)cs3)C3=C2CCCC3=O)no1	12446672	VPWWKXFZQAELEE-LJQANCHMSA-N	433.497	2.989	50	50	IFGA	
CCOc1ccc(-c2n[nH]c3c2[C@]2(C(=O)Nc4ccccc42)C(C#N)=C(N)O3)cc1OC	4167461	GYABMUZRBYTUQU-HSZRJFAPSA-N	429.436	2.808	50	50	IFGA	
O=C(COc1ccc(I)cc1)N/N=C/c1ccc([N+](=O)[O-])cc1	1214962	HVZVIZRAYRHMLZ-RQZCQDPDSA-N	425.182	2.729	50	50	IFGA	
COc1ccccc1OCC(=O)N/N=C1\C(=O)N(C)c2c(Br)cc(C)cc21	15133847	HPBOQZVILYGRNO-XLNRJJMWSA-N	432.274	2.642	50	50	IFGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1OC	2553797	CJNANGZDODOTEQ-NUGSKGIGSA-N	440.283	2.899	50	50	IFGA	
Cc1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4[C@@H](Br)[C@@H]2C[C@@H]43)cc1Cl	239338838	LHNFQEOINWNGMO-RJTBJPLASA-N	442.693	2.701	50	50	IFGA	
O=C(CCl)NC[C@H](NC(=O)[C@@H]1CC(C2CCOCC2)=NO1)c1ccc2ccccc2c1	1875386132	JPTKGJCMFAJWBD-SFTDATJTSA-N	443.931	2.924	50	50	IFGA	
O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)Cc2cccc3c2OCCO3)CC1	1875386358	OEXSHPQVOYGDFS-UHFFFAOYSA-N	442.943	2.916	50	50	IFGA	
O=C(N/N=C/c1ccc(I)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1	1212149	VBDQLLHRZVDXGA-XLTHYULKSA-N	433.249	2.794	50	50	IFGA	
Cc1cc(C)c2c(c1)/C(=N/NC(=O)[C@@]1(C)CC1(Br)Br)C(=O)N2	17096276	KREZFAUEMMKSPI-CQSZACIVSA-N	429.112	2.972	50	50	IFGA	
Cc1cc([N+](=O)[O-])cc2c1NC(=O)/C2=N\NC(=O)COc1cccc(Br)c1	12445818	OCSHUBPNHOOQLN-UHFFFAOYSA-N	433.218	2.517	50	50	IFGA	
COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OCCN1CCOCC1	20259308	DFAONKLIHDNREW-HMMYKYKNSA-N	428.510	2.745	50	50	IFGA	
O=C(O)c1ccccc1N1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@H]2C1=O	101136281	MRHFWRGYDKVVEI-DBIOUOCHSA-N	431.080	2.811	50	50	IFGA	
COc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)c1OC	730228	RMGKAWSSXRHBTI-HXUWFJFHSA-N	430.464	2.835	50	50	IFGA	
O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1I	1233822	YQPXLNFVAJMPAG-REZTVBANSA-N	439.165	2.692	50	50	IFGA	
COc1cc(/C=N/NC(=O)c2n[nH]c3c2CCc2ccccc2-3)cc(OC)c1OC(C)=O	5297641	NJSHSDCKFMOHGO-WYMPLXKRSA-N	434.452	2.882	50	50	IFGA	
NC(=O)COc1ccc(/C=N/NC(=O)CSCc2ccccc2Br)cc1	1168143	TUSQAFZQFQRBDG-ZVBGSRNCSA-N	436.331	2.697	50	50	IFGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/C=C/c1ccccc1	2553758	FSOOKPLQICBAOQ-XZHCKZKCSA-N	433.249	2.836	50	50	IFGA	
CCOc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCN(C(=O)OC)C[C@@H]32)cc1OC	8432296	XEQCGUXUHAMTSZ-JXFKEZNVSA-N	433.468	2.586	50	50	IFGA	
O=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccc(Cn2cc(Br)cn2)o1	8456095	RXERLCLYJWMJOM-FXBPXSCXSA-N	434.206	2.665	50	50	IFGA	
CC1(C)O[C@H]2[C@H](O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1	169747033	OOVHEXLXHQNNLL-GXRSIYKFSA-N	428.601	2.800	50	50	IFGA	in-vitro
CC(C)(C)OC(=O)N1C[C@@H](C#N)C2(CC(C(=O)NCCSSCCC(=O)O)C2)C1	1875388670	LLBWTMMNFCZNQC-SHYRYGCCSA-N	443.591	2.746	50	50	IFGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1	2892186	VCYLTNGTERDNTQ-AWQFTUOYSA-N	434.246	2.665	50	50	IFGA	
Cc1cc(C(=O)NNC(=O)c2c[nH]nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C)o1	253432043	WCEOUPPHRSMDGH-CQSZACIVSA-N	431.493	2.809	50	50	IFGA	
COc1cc(Br)cc(/C=N/NC(=O)C(=O)Nc2ccccc2Cl)c1O	2764068	LPYCYCBZXHSYQB-UFWORHAWSA-N	426.654	2.906	50	50	IFGA	
O=C(N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccccc1)c1ccncc1	5317260	DZRXNJHINMDXQF-XGDNCFSYSA-N	444.407	2.506	50	50	IFGA	
N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1	25781711	ZEBIGRKNFQGAEE-GOSISDBHSA-N	426.523	2.700	50	50	IFGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc1OC	5353728	NMMLAGGHJZARIB-FSJBWODESA-N	440.456	2.884	50	50	IFGA	
COc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239331219	KHYQVLDAIPZWMH-TVQXOTEMSA-N	429.108	2.978	50	50	IFGA	
CCOc1cc(Br)cc(/C=N\NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)c1O	15930087	STTCPZYUHCFTCL-XQPXLJNTSA-N	446.301	2.533	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2O)sc2c1CC[C@@H](C)C2	4282790	AUKPPWBEXVSABK-VTGBELTLSA-N	429.498	2.844	50	50	IFGA	
O=C(O)c1ccccc1N1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O	101136283	MRHFWRGYDKVVEI-VLEAKVRGSA-N	431.080	2.811	50	50	IFGA	
O=C(C=Cc1ccco1)NCC(=O)NN=C1C(=O)N(CCc2ccccc2)c2ccccc21	2049325011	PLWYVZQDLDAGCP-UHFFFAOYSA-N	442.475	2.519	50	50	IFGA	
Cc1cccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccccc3O)c3ccccc32)c1	100484777	CNWKWOLBWGPYHL-ROMGYVFFSA-N	428.448	2.820	50	50	IFGA	
O=C(/C=C\c1ccco1)NCC(=O)NN=C1C(=O)N(CCc2ccccc2)c2ccccc21	252679631	PLWYVZQDLDAGCP-HQVQWFFZSA-N	442.475	2.519	50	50	IFGA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cccn2C)cc1OC	22077299	SOUXAWYRCSVQQE-JTDPGYMQSA-N	432.480	2.964	50	50	IFGA	
OB(O)c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1	169899881	LCOAZIDDOCSTQX-UHFFFAOYSA-N	432.292	2.860	50	50	IFGA	
O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	239274736	AQAXYDDYNVXYEF-HKLHZYFVSA-N	443.091	2.667	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(O)c2)sc2c1CC[C@@H](C)C2	4230296	KLAQYKSRRDCHAP-VTGBELTLSA-N	429.498	2.844	50	50	IFGA	
CCn1cc([N+](=O)[O-])c(C(=O)NNC(=O)COc2c(Cl)cc(Cl)cc2Cl)n1	672806	HZUFPRRYKDFOAG-UHFFFAOYSA-N	436.639	2.611	50	50	IFGA	
CN(C)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	4231396	NXLHPTITKUXNBO-PCLIKHOPSA-N	435.528	2.904	50	50	IFGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c(OC)c1OC	8396290	PBHYCRCCRKDHRN-WSDLNYQXSA-N	441.513	2.844	50	50	IFGA	
Cc1cc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)cc2)ccc1C(=O)O	1875255217	XIMXDDKBSRVOJD-UHFFFAOYSA-N	440.477	2.896	50	50	IFGA	
CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1	3130725	NCRQNHQPZGVVKD-LLVKDONJSA-N	432.160	2.983	50	50	IFGA	
COc1ccc(OC)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)c1	20102743	QJXKJUZWFAPWLL-ZVHZXABRSA-N	430.936	2.625	50	50	IFGA	
CC1(C)O[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O)[C@H]2O1	195871355	XJKAZNSYWAGYDQ-CIAFKFPVSA-N	428.601	2.800	50	50	IFGA	
CCOC(=O)N1[C@H]2C=C[C@@H]([C@@H]3[C@H](Br)[C@H](Br)[C@H]23)N1C(=O)OCC	252488507	ITNNVRMPCOZLJK-IQMQYZSSSA-N	438.116	2.912	50	50	IFGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@H]1c1cn(CC(N)=O)nc1-c1ccccc1	16319973	OSEMGMPDSKZMKU-LJQANCHMSA-N	437.463	2.644	50	50	IFGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	4230071	XYDHYQIZGKRQSQ-AFUMVMLFSA-N	443.500	2.771	50	50	IFGA	
CCCC1=C(C(=O)OCC)[C@]2(C(=O)Nc3ccc(Br)cc32)C(C#N)=C(N)O1	1229211	STHDBKBGHABXLX-LJQANCHMSA-N	432.274	2.980	50	50	IFGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2C)cc(OC)c1OC(C)=O	1260477	YZWQRIPECYWEIB-SSDVNMTOSA-N	442.497	2.758	50	50	IFGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(O)cc2O)cc1	4282779	AEKIQVGSSVSKGM-ZMOGYAJESA-N	432.436	2.747	50	50	IFGA	
Cn1cc2c(n1)CCC[C@@H]2C(=O)N1CCC(CNC(=O)CCl)(c2ccccc2)CC1	1875386796	YUYRQZYOHLNBGD-SFHVURJKSA-N	428.964	2.755	50	50	IFGA	
O=C(Nc1ccc(Br)cc1)[C@H](Br)[C@H](Br)C(=O)O	1738006	RNODAPGMGITTBL-SFYZADRCSA-N	429.890	2.999	50	50	IFGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccncc2)cc1	2520271	ZHIXVEZYFWQUAS-MFKUBSTISA-N	431.452	2.821	50	50	IFGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)C(=O)Nc1sc2c(c1C#N)CCCC2	4210531	CILSIQQQTZYTJQ-FOKLQQMPSA-N	442.497	2.613	50	50	IFGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4260583	QAVRXYIXIJLPRT-OEAKJJBVSA-N	437.456	2.746	50	50	IFGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)sc2c1CCCC2	17098451	AWYLUGYQEYKBAA-UHFFFAOYSA-N	433.511	2.774	50	50	IFGA	
CC(C)(C)OC(=O)N[C@H]1CCCn2nc(C(=O)NCCSSCCC(=O)O)cc21	1875388983	XLHKGTSUTYDUGC-LBPRGKRZSA-N	444.579	2.829	50	50	IFGA	
Cc1cc(=O)oc2cc(NC(=S)NNC(=O)[C@@H](C)Oc3ccc4c(c3)OCO4)ccc12	1119778	AYTBXCROSWSTGX-GFCCVEGCSA-N	441.465	2.615	50	50	IFGA	
O=C(NNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2	17096685	CVKUDICTAKGDSV-UHFFFAOYSA-N	429.889	2.945	50	50	IFGA	
C#CCN1C(=O)/C(=N\NC(=O)c2cc(Cl)ccc2O)c2cc(Br)ccc21	1185671	FZMONGGUWKFMTN-PGMHBOJBSA-N	432.661	2.922	50	50	IFGA	
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)Nc1ccc(Br)cc12	850178	ROIGLWCOSYFJFE-HXUWFJFHSA-N	436.221	2.880	50	50	IFGA	
COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1	25781873	VMYGSUJGTDOHFL-MFKUBSTISA-N	444.447	2.814	50	50	IFGA	
O=C(COc1ccccc1Cl)NNC(=O)c1ccccc1I	1212295	IFOQAIZVPZXJTP-UHFFFAOYSA-N	430.629	2.785	50	50	IFGA	
Cc1cc(Br)cc(C)c1OCC(=O)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	13896965	ZCTFCPNFHVXPRI-UHFFFAOYSA-N	447.245	2.826	50	50	IFGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)cc1Cl	2082943359	CPISOWKWPWQFEQ-LBPRGKRZSA-N	440.308	2.685	50	50	IFGA	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCl	253498114	MHUNHTADZGKXNC-NVWGSNBVSA-N	438.948	2.571	50	50	IFGA	
Cn1c(O)nc2ncc(-c3cccc(C(=O)NNC(=O)c4c[nH]c5ccccc45)c3)cc21	771822141	PRLDEALVAHATOF-UHFFFAOYSA-N	426.436	2.897	50	50	IFGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2)cc1	2532003	AMGANHBEDAMTFK-MZJWZYIUSA-N	449.438	2.934	50	50	IFGA	
N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)OC2)[C@]12C(=O)Nc1ccccc12	12377312	KHHHCGPKYHIVCS-OAQYLSRUSA-N	438.365	2.920	50	50	IFGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)[C@H](C)Oc2ccc(C)cc2[N+](=O)[O-])cc1	2857149	DSWJLKKRCUTQKY-ZDUSSCGKSA-N	446.485	2.865	50	50	IFGA	
COc1cc(OC)c([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1OC	1080081	MKUFIHXWADGPTK-FQEVSTJZSA-N	426.517	2.925	50	50	IFGA	
CCCOc1ccccc1/C=N/NC(=O)CSc1nnnn1-c1ccc(OC)cc1	2192255	KHUXPGWTNYMHCH-FYJGNVAPSA-N	426.502	2.702	50	50	IFGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC)cc1	2552691	IIRNOTNADVTECV-SSDVNMTOSA-N	434.290	2.737	50	50	IFGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Cn1nc(C)c([N+](=O)[O-])c1C	8926264	WCNPGXNZBXEYBX-SFHVURJKSA-N	435.444	2.715	50	50	IFGA	
COCC1(C(=O)NCCSSCCC(=O)O)CCN(C(=O)OC(C)(C)C)CC1	1875388811	REEWZKMKDIBATK-UHFFFAOYSA-N	436.596	2.622	50	50	IFGA	
CC1CCN(c2nc3ccccn3c(=O)c2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)CC1	19833235	BHRRBPIXOBQELE-OEAKJJBVSA-N	434.456	2.603	50	50	IFGA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)NCCSSCCC(=O)O)CC(F)(F)C1	1875388561	GUQXGDIVIIYHLE-LLVKDONJSA-N	428.523	2.851	50	50	IFGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc(C)c(C)c2)sc(C(=O)N(C)C)c1C	19647777	AERBPNONPZTFRY-UHFFFAOYSA-N	448.570	2.793	50	50	IFGA	
COc1cc(Br)ccc1NC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br	238997320	AESNCYHFSFMKKD-IZIREBJPSA-N	445.107	2.967	50	50	IFGA	
CC(C)(C)OC(=O)N1C[C@H](CC(=O)NCCSSCCC(=O)O)OCC12CC2	1875388692	MCGDDEXNMRWTOL-ZDUSSCGKSA-N	434.580	2.517	50	50	IFGA	
COc1ccc(N2CCN(CN3C(=O)[C@]4(OC[C@@H](CCl)O4)c4ccccc43)CC2)cc1	12420887	NNOPSCFZUDEFJC-XXBNENTESA-N	443.931	2.629	50	50	IFGA	
O=C(Cn1nnc(-c2ccc(F)cc2)n1)N/N=C/c1ccc(-c2ccc3c(c2)COC3=O)o1	1211800	NOZBAITVSGWXMP-YSURURNPSA-N	446.398	2.560	50	50	IFGA	
COc1ccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc1I	1226599	POVFEWIJKCNRBV-LEKRSAHOSA-N	438.221	2.590	50	50	IFGA	
O=C(NNC(=O)c1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	2915715	YDHVOIPKSXGNEA-HMMYKYKNSA-N	430.420	2.827	50	50	IFGA	
Cc1nn(C)c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)c1Br	659845	VUMNSPCIZORHPY-YAXRCOADSA-N	444.083	2.746	50	50	IFGA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NNC(=O)c2ccccc2)cc1OC	16676188	LOMHPVFGCWQYNL-HMMYKYKNSA-N	445.475	2.936	50	50	IFGA	
CCCC1=C(C(=O)OCC)[C@@]2(C(=O)Nc3ccc(Br)cc32)C(C#N)=C(N)O1	1229210	STHDBKBGHABXLX-IBGZPJMESA-N	432.274	2.980	50	50	IFGA	
CNC(=O)c1cc(Oc2ccc(NC(=O)NNc3nc(C)cc(C)n3)cc2F)ccn1	810312240	LCSYMDYUWAUSBB-UHFFFAOYSA-N	425.424	2.928	50	50	IFGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CSc1nnc(C)n1-c1ccccc1	1208709	UYBZYSPLOZGIDS-WSDLNYQXSA-N	441.513	2.844	50	50	IFGA	
C=CCn1c(=O)c(C(=O)N/N=C/c2cc(OC)c(OC)cc2OC)c(O)c2ccccc21	2390855	YOVUECUYDPLWBO-ZMOGYAJESA-N	437.452	2.683	50	50	IFGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1	2532139	MTSMCBCPULHFIW-MZJWZYIUSA-N	449.438	2.934	50	50	IFGA	
O=C(CCl)NC[C@H](NC(=O)[C@H]1CC(C2CCOCC2)=NO1)c1ccc2ccccc2c1	1875386129	JPTKGJCMFAJWBD-LEWJYISDSA-N	443.931	2.924	50	50	IFGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3)c2[C@@]12C(=O)N(CC(=O)O)c1ccccc12	970201	XXDVIRIBMCCDJC-QFIPXVFZSA-N	447.838	2.534	50	50	IFGA	
C/C(=N/NC(=O)c1ccc(N2CCCC2=O)cc1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C	25782285	YNGAFDCIXWCBJZ-UCQKPKSFSA-N	447.455	2.765	50	50	IFGA	
COc1ccc(CCNC(=S)NNC(=O)[C@H](C)Oc2ccc3c(c2)CCC3)cc1OC	2853125	XKXBUQRDVFGDHE-HNNXBMFYSA-N	443.569	2.698	50	50	IFGA	
CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239274729	APTZUNALKUCBEW-VSGLDEAGSA-N	427.284	2.821	50	50	IFGA	
CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C2=C1CCCC2=O	12413951	KIIKOGRCTCXLSM-SANMLTNESA-N	439.519	2.964	50	50	IFGA	
C[C@@H](N=c1[nH]c2ccccc2s1)C(=O)NNC(=O)c1ccc(N=c2cc[nH]cc2)cc1	1875261324	RSNFWLVKASWFIF-CQSZACIVSA-N	432.509	2.540	50	50	IFGA	
O=C(N/N=C/c1ccncc1)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1Br	1086767	WIMVUBWHHTVXGW-AWQFTUOYSA-N	429.234	2.761	50	50	IFGA	
COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1Br	19833690	QCLGUCXHTZJQFZ-OEAKJJBVSA-N	445.361	2.726	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)sc2c1CCCC2	19879428	LFAIXTFHIWBMMI-LSHDLFTRSA-N	443.481	2.621	50	50	IFGA	
C[C@H](Cn1cnc2ccccc21)C(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21	2368273	AYMOHOWHBXQXNL-LLVKDONJSA-N	426.274	2.908	50	50	IFGA	
CCOc1ccc([C@@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCN(C(=O)OC)C[C@H]32)cc1OC	8432295	XEQCGUXUHAMTSZ-OXQOHEQNSA-N	433.468	2.586	50	50	IFGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccc(C)cc1	9353664	LDEWPFVSVCWRCG-RTWAWAEBSA-N	449.532	2.782	50	50	IFGA	
COc1cc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc(OC)c1OC	17162975	BGPCVARXJOQAOC-SRZZPIQSSA-N	425.401	2.775	50	50	IFGA	
O=C(O)[C@H](Br)[C@H](Br)C(=O)Nc1ccc(Br)cc1	1738013	RNODAPGMGITTBL-JGVFFNPUSA-N	429.890	2.999	50	50	IFGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OC)cc1	2532857	PMDLQUNMPKDMHA-SSDVNMTOSA-N	434.290	2.737	50	50	IFGA	
CSc1nc(C(=O)N/N=C/c2ccc(N(CCCl)CCCl)cc2)cc(=O)[nH]1	3130314	JEJLYVRZPAEHLW-RGVLZGJSSA-N	428.345	2.540	50	50	IFGA	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1	13321352	WEWMRUMLJAPNSB-VYDYXLCZSA-N	437.452	2.857	50	50	IFGA	
C/C(=N\NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(O)c1	17099802	ZJCRJNBECKRKJM-HYARGMPZSA-N	435.933	2.987	50	50	IFGA	
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)[C@H](O)c1ccccc1	989446	QOQUHCOYJDJOEA-BPGOPIFBSA-N	444.079	2.807	50	50	IFGA	
O=C(N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccccc1)c1ccncc1	5317263	DZRXNJHINMDXQF-CQKAXJAZSA-N	444.407	2.506	50	50	IFGA	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/NC(=O)c2ccccc2)CC[C@@]3(O)[C@H]1C5	4475314	AKXCFAYOTIEFOH-XTNAHFASSA-N	445.519	2.518	50	50	IFGA	in-vitro
O=C(O)c1ccccc1N1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O	101136282	MRHFWRGYDKVVEI-ZNSHCXBVSA-N	431.080	2.811	50	50	IFGA	
C[C@@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)c2cc(F)ccc2Br)CC1=O	2325730827	VVDFIWJLDTVSGW-GXTWGEPZSA-N	448.292	2.959	50	50	IFGA	
C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)NNC(=S)NC[C@H]1CCCO1	17100775	WJDWMEARUCKOFM-MWLCHTKSSA-N	436.759	2.544	50	50	IFGA	
COc1ccc(CCNC(=S)NNC(=O)Cc2c(F)cccc2Cl)cc1OC	2852474	GSKNWSLWTNKIIL-UHFFFAOYSA-N	425.913	2.777	50	50	IFGA	
Cc1cccc(Nc2nnc(CC(=O)NNC(=N)c3cc4ccccc4oc3=O)s2)c1	1775973108	LDUDUCSMXJFOEP-UHFFFAOYSA-N	434.481	2.885	50	50	IFGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])c(Cl)c1)C(=O)Nc1nnc(-c2ccccc2)s1	4229725	ZHRLAQXKNNGLRJ-DJKKODMXSA-N	430.833	2.856	50	50	IFGA	
O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NNC(=O)c1ccccc1O	1946376	BETUBQHWNPJLRW-DHDCSXOGSA-N	447.925	2.708	50	50	IFGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC	2553672	MQQUAFUJWXFLCH-NUGSKGIGSA-N	440.283	2.899	50	50	IFGA	
CCOc1ccc([C@@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCN(C(=O)OC)C[C@@H]32)cc1OC	8432297	XEQCGUXUHAMTSZ-OXJNMPFZSA-N	433.468	2.586	50	50	IFGA	
COc1ccc(OC)c([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)c1	1472135	YIBQDRCEDYOGJC-NRFANRHFSA-N	430.464	2.835	50	50	IFGA	
COc1cc(/C(C)=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)ccc1O	96077900	JRTZGABRUWKYMI-LFVJCYFKSA-N	430.936	2.712	50	50	IFGA	
O=C(/C=C/c1ccco1)NCC(=O)NN=C1C(=O)N(CCc2ccccc2)c2ccccc21	252679632	PLWYVZQDLDAGCP-OYEYTNQJSA-N	442.475	2.519	50	50	IFGA	
CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(NC(=O)NNc2ncc(Cl)cn2)cn1	1875352764	DEJRNHCRYGFDPS-AWEZNQCLSA-N	436.904	2.875	50	50	IFGA	
O=C(COc1cccc(Br)c1)NNC(=S)Nc1ccc2c(c1)OCCO2	17101899	IGRMPNHCCABUCC-UHFFFAOYSA-N	438.303	2.617	50	50	IFGA	
COC(=O)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccc(NC(C)=O)cc1	5317212	KWJLGGOCZSCNGY-NAHYFOQLSA-N	443.847	2.741	50	50	IFGA	
COc1ccc2c(c1)C=C(S(=O)(=O)NNC(=O)c1cncn1-c1ccc(F)cc1)CC2	2325734962	JFRYUICHMIRGMJ-UHFFFAOYSA-N	442.472	2.572	50	50	IFGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(O)cc2O)c1	2520215	FVLBWEIXRQZOKV-ZMOGYAJESA-N	432.436	2.747	50	50	IFGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OC)cc1	2544258	BSLSQMQIZVXWJR-FSJBWODESA-N	446.301	2.903	50	50	IFGA	
Cc1nn(C)c(-n2cccn2)c1C(=O)NNc1nnc(-c2ccccc2)n1-c1ccccc1	170601248	GFCKENPMEYCPRF-UHFFFAOYSA-N	439.483	2.919	50	50	IFGA	
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1cccc(O)c1	26771434	ZTMIEMYQYNTOSF-GXDHUFHOSA-N	433.536	2.506	50	50	IFGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2O)cc1	2544274	IPWXLJQBYOCTMN-SSDVNMTOSA-N	434.290	2.824	50	50	IFGA	
COc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC	1080077	YXNOMZQWSUQGOU-SFHVURJKSA-N	426.517	2.925	50	50	IFGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(Cl)cc1	2544189	ZCABVIXCMQRCRH-AWQFTUOYSA-N	441.656	2.825	50	50	IFGA	
CCOc1c(I)cc(/C=N/NC(=O)c2cccnc2)cc1OC	1058308	TTYKJFBDPWQLNP-DJKKODMXSA-N	425.226	2.857	50	50	IFGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3c(C)cccc32)c(Br)c1	13476690	MGCFOZQPZNGUQZ-XLNRJJMWSA-N	432.274	2.642	50	50	IFGA	
O=C(N[C@@H](C(=O)N/N=C/c1cccs1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	9065221	YJUUCENXZSUEKB-QNDYCBLQSA-N	431.477	2.606	50	50	IFGA	
O=C(CCl)NC[C@H](Cc1ccccc1)[C@@H]1CCCCN1C(=O)c1cc2n(n1)CCOC2	1875385813	CAEYIWDCTDBPDX-RXVVDRJESA-N	444.963	2.622	50	50	IFGA	
CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)c(Br)c1	2861299	AEKZOGLVLOZMLY-UHFFFAOYSA-N	440.319	2.880	50	50	IFGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccc(C)cc1	9334910	LDEWPFVSVCWRCG-SFTDATJTSA-N	449.532	2.782	50	50	IFGA	
O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)C[C@H]2COc3ccccc3O2)C1	1875383146	ITHIJTJXKROJBX-IUKKYPGJSA-N	428.916	2.788	50	50	IFGA	
O=C(N/N=C1\C(=O)N(CN2CCCCC2)c2ccc(Br)cc21)c1ccncc1	34184798	DXLNFCXTTSGCAH-NKFKGCMQSA-N	442.317	2.768	50	50	IFGA	
CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239274728	APTZUNALKUCBEW-RLTXXFFMSA-N	427.284	2.821	50	50	IFGA	
C[C@H](Oc1ccc(Br)cc1Cl)C(=O)NNC(=S)NC[C@@H]1CCCO1	17100772	WJDWMEARUCKOFM-ONGXEEELSA-N	436.759	2.544	50	50	IFGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3)c2[C@]12C(=O)N(CC(=O)O)c1ccccc12	970202	XXDVIRIBMCCDJC-JOCHJYFZSA-N	447.838	2.534	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)cc2O)sc2c1CC[C@H](C)C2	2520341	PVFKJLMCXXSOCP-ZOCVZFIWSA-N	445.497	2.550	50	50	IFGA	
O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	263639979	QVNQQFULLPUUSC-UHFFFAOYSA-N	436.774	2.769	50	50	IFGA	
COc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1	12289813	VFDXUDHZUBFNLH-UHFFFAOYSA-N	448.504	2.897	50	50	IFGA	
CCCn1c(=O)c(C(=O)N/N=C/c2cc(OC)c(OC)cc2OC)c(O)c2ccccc21	101123508	QJDPFZGOAGSPML-ZMOGYAJESA-N	439.468	2.907	50	50	IFGA	
CCOc1ccc(OC)c(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)c1	4210914	ZEXGTCWHQCNVSL-CIAFOILYSA-N	425.470	2.701	50	50	IFGA	
O=C1N=C([n+]2ccc(C(=O)c3ccccc3)cc2)/C(=C/NNC(=O)c2ccccc2O)S1	137757596	OWIBGEIWOHZWNU-RGEXLXHISA-O	445.480	2.800	50	50	IFGA	
O=C(NNc1cc(C(F)(F)F)nc(-c2cccnc2)n1)c1cccc(N2CCNC2=O)c1	1318848675	XBUUQRJEXZZSDD-UHFFFAOYSA-N	443.389	2.844	50	50	IFGA	
O=C(N/N=C/c1ccc(OCCn2cc(C(=O)O)nn2)c(Cl)c1)OCc1ccccc1	1875264033	SAQXSQJZXMEEIV-SSDVNMTOSA-N	443.847	2.969	50	50	IFGA	
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)[C@@H](O)c1ccccc1	989444	QOQUHCOYJDJOEA-VXSOZLBZSA-N	444.079	2.807	50	50	IFGA	
Cc1nn(C)cc1/C=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	17095860	NJTIJUVXUAXINU-UKTHLTGXSA-N	428.499	2.532	50	50	IFGA	
O=C(CCl)NCCC(=O)NC[C@@H]1CCCCN1C(=O)c1cc2cc(Cl)ccc2o1	1875385870	DGVPTPHKDDOYTI-HNNXBMFYSA-N	440.327	2.942	50	50	IFGA	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1	13321346	WEWMRUMLJAPNSB-BQPYXOOQSA-N	437.452	2.857	50	50	IFGA	
CCOc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)c1O	96077903	JYVXHIWIKWDBSF-ZVHZXABRSA-N	430.936	2.712	50	50	IFGA	
O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4282806	IGQJHPMYSAAPQK-ZMOGYAJESA-N	436.468	2.567	50	50	IFGA	
C[C@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)c2cc(F)ccc2Br)CC1=O	2325730830	VVDFIWJLDTVSGW-TZMCWYRMSA-N	448.292	2.959	50	50	IFGA	
CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)CCl)C(Cl)(Cl)Cl)cc1	3130724	NCRQNHQPZGVVKD-NSHDSACASA-N	432.160	2.983	50	50	IFGA	
COc1cccc(/C=N/NC(=O)CNc2ccc(I)cc2)c1O	1226066	BTVJHUUBHLBCQB-DJKKODMXSA-N	425.226	2.568	50	50	IFGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231911	IAMFXMNGVLYIPQ-FYJGNVAPSA-N	440.437	2.865	50	50	IFGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(C(C)(C)C)cc1	2082931236	ZKTWFUJQSGGFAU-QGZVFWFLSA-N	427.526	2.676	50	50	IFGA	
O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)NNC(=O)[C@H]1Cc2ccccc2O1	748462980	UIDNRHDTBCYKAG-HSZRJFAPSA-N	441.491	2.919	50	50	IFGA	
N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)OC2)[C@@]12C(=O)Nc1ccccc12	12377311	KHHHCGPKYHIVCS-NRFANRHFSA-N	438.365	2.920	50	50	IFGA	
Cc1cc(C)c2c(c1)/C(=N/NC(=O)[C@]1(C)CC1(Br)Br)C(=O)N2	17096277	KREZFAUEMMKSPI-AWEZNQCLSA-N	429.112	2.972	50	50	IFGA	
O=S1(=O)C[C@@H](Br)[C@@H](C(Br)(Br)Br)C1	3078042	IGEWEZJJNQMEFU-IUYQGCFVSA-N	449.784	2.633	50	50	IFGA	
CCOC(=O)C1=C(C(Br)Br)NC(=O)N[C@H]1c1ccc(OC)cc1	1058080	KPJXYFOBDRFLNG-NSHDSACASA-N	448.111	2.982	50	50	IFGA	
COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2c(C)cccc21	13476688	CNHRZNYCWNQCGL-XLNRJJMWSA-N	432.274	2.642	50	50	IFGA	
COc1ccccc1[C@@H]1C(C#N)=C(C(=C=N)C#N)N[C@@](O)(C2CC2)[C@@H]1[n+]1ccc(C)cc1	334157402	MUJRUFWIGXSNRQ-QLBJFCOMSA-N	426.500	2.794	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2O)sc2c1CC[C@H](C)C2	2520408	AUKPPWBEXVSABK-JHAVZTMOSA-N	429.498	2.844	50	50	IFGA	
CCOc1ccc(C(=O)NNC(=O)C2(CNC(=O)OC(C)(C)C)CCCC2)cc1OC	253430792	LQWCWFLGYLVFKB-UHFFFAOYSA-N	435.521	2.940	50	50	IFGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccccc1	863918	SOQAQDDTUAJQCH-WSDLNYQXSA-N	439.497	2.671	50	50	IFGA	
COc1ccc(N2C(N)=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCS3(=O)=O)cc1	12420867	PRBZYPXZMKUNAE-IBGZPJMESA-N	438.465	2.931	50	50	IFGA	
COc1ccccc1[C@@H]1C(C#N)=C(C(=C=N)C#N)N[C@](O)(C2CC2)[C@H]1[n+]1ccc(C)cc1	135929109	MUJRUFWIGXSNRQ-VJTSUQJLSA-N	426.500	2.794	50	50	IFGA	
COC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	239259330	ZAMKNSHEIWXLKP-NDBYEHHHSA-N	445.107	2.900	50	50	IFGA	
Cn1ncc2c(O)nc(NNC(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)nc21	770344067	PAUOBMWXWAFPIU-PDYKDVAVSA-N	441.495	2.992	50	50	IFGA	
COCCCNC(=S)NNC(=O)c1ccc(COc2ccc(Br)cc2)o1	2793643	NSJVKTZROSPEQQ-UHFFFAOYSA-N	442.335	2.767	50	50	IFGA	
O=C(N/N=C/c1c(N2CCCCCC2)nc2ccccn2c1=O)c1cccc([N+](=O)[O-])c1	25575932	GJRSXOHKZKCQMN-HZHRSRAPSA-N	434.456	2.747	50	50	IFGA	
CCOC(=O)c1cc(C(=O)NNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)nn1C	2785925	JKTLEUPCFZOYHF-UHFFFAOYSA-N	434.378	2.830	50	50	IFGA	
O=C(N[C@H](C(=O)N/N=C/c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	8666477	INIJLTOZUZPYLC-XAOCGEIJSA-N	425.448	2.545	50	50	IFGA	
O=C(NN=C1CCC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1	16662300	DQZDQOHSVBLJJW-UHFFFAOYSA-N	438.400	2.949	50	50	IFGA	
C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)NNC(=S)NC[C@@H]1CCCO1	17100770	WJDWMEARUCKOFM-KOLCDFICSA-N	436.759	2.544	50	50	IFGA	
Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1	2372062	MTAGDYOZILTVRD-ATVHPVEESA-N	441.534	2.753	50	50	IFGA	
COc1cc(/C=N/NC(=O)c2nn(C)cc2Br)cc(Br)c1OC	19644171	HXNNPBZDUHVMQA-UBKPWBPPSA-N	446.099	2.726	50	50	IFGA	
Cc1cc(C(=O)NNC(=O)c2c[nH]nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c(C)o1	253432035	WCEOUPPHRSMDGH-AWEZNQCLSA-N	431.493	2.809	50	50	IFGA	
Cn1cc2c(n1)CCC[C@H]2C(=O)N1CCC(CNC(=O)CCl)(c2ccccc2)CC1	1875386795	YUYRQZYOHLNBGD-GOSISDBHSA-N	428.964	2.755	50	50	IFGA	
C=CCN1C(=O)/C(=N\NC(=O)c2ccc(I)cc2)c2ccccc21	1513775	LLOLAEUPRXXWCK-SILNSSARSA-N	431.233	2.958	50	50	IFGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@H]2O)[C@@H](OC(=O)OCc2ccccc2)[C@H]1O3	257357351	NPYSBXYNRRSOBF-QVBVYDSZSA-N	438.549	2.940	50	50	IFGA	
C[C@H]1CCc2sc(C(=O)N3CCC[C@@H](n4cc(CNC(=O)CCl)nn4)C3)cc2C1	1875385769	BCAVOLBMJDTVQB-XJKSGUPXSA-N	435.981	2.797	50	50	IFGA	
Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1ccncc1	2896693	XVQOKLWUDWDJLH-RGVLZGJSSA-N	436.253	2.864	50	50	IFGA	
CCOc1cc(Br)cc(/C=N\NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c1O	15930083	STTCPZYUHCFTCL-DHXVVLGHSA-N	446.301	2.533	50	50	IFGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(C)cc1	43761042	DPTXYUDZQVFKJB-FSJBWODESA-N	428.286	2.650	50	50	IFGA	
CC(=O)N1C(=O)/C(=N/NC(=O)COc2ccccc2)c2cc(C)c(Br)cc21	100316859	HACKUNKLJCSVDZ-RELWKKBWSA-N	430.258	2.550	50	50	IFGA	
CCCC(=O)N1CSC[C@H]1C(=O)NNc1cc(C(F)(F)F)nc(-c2cccnc2)n1	734257498	BINDWEQPKHBETF-LBPRGKRZSA-N	440.451	2.702	50	50	IFGA	
COC(=O)COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	1146256	AEWXUCNSIAGFQM-KRWDZBQOSA-N	433.258	2.816	50	50	IFGA	
O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)CNC(=O)C1CCCCC1	12292033	UJSBKPZMDRKRNK-UHFFFAOYSA-N	430.332	2.996	50	50	IFGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@]12C(=O)Nc1cc(Br)c(C)cc12	753144	CNYSADORQUBDNX-LJQANCHMSA-N	432.274	2.899	50	50	IFGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1	8682355	OJCKPAKUXJKJDU-SITPEIFSSA-N	433.530	2.787	50	50	IFGA	
COc1ccc(N2C(N)=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CCS3(=O)=O)cc1	12420865	PRBZYPXZMKUNAE-LJQANCHMSA-N	438.465	2.931	50	50	IFGA	
COc1ccc(CCNC(=S)NNC(=O)CSCc2ccccc2C)cc1OC	17098599	OZTVIGIJZMDROJ-UHFFFAOYSA-N	433.599	2.983	50	50	IFGA	
CC(C)(C)OC(=O)N1C[C@@H](CC(=O)NCCSSCCC(=O)O)OCC12CC2	1875388691	MCGDDEXNMRWTOL-CYBMUJFWSA-N	434.580	2.517	50	50	IFGA	
C[C@H](N=c1[nH]c2ccccc2s1)C(=O)NNC(=O)c1ccc(N=c2cc[nH]cc2)cc1	1875261323	RSNFWLVKASWFIF-AWEZNQCLSA-N	432.509	2.540	50	50	IFGA	
O=C(O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239338666	KXHQMAGGCJSUCQ-DZDPUUJWSA-N	443.091	2.667	50	50	IFGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(C(C)(C)C)cc1	2082931235	ZKTWFUJQSGGFAU-KRWDZBQOSA-N	427.526	2.676	50	50	IFGA	
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)CCl	253498113	MHUNHTADZGKXNC-ISOWMJQMSA-N	438.948	2.571	50	50	IFGA	
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccc(Br)cc12	850177	ROIGLWCOSYFJFE-FQEVSTJZSA-N	436.221	2.880	50	50	IFGA	
CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\NC(=O)c1c(Cl)cnn1C	17101763	JSEKSADAFIDLCQ-WSDLNYQXSA-N	437.909	2.741	50	50	IFGA	
COC(=O)c1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1	32573554	JLCBVOGEHLMHHV-ZBKNUEDVSA-N	431.246	2.837	50	50	IFGA	
N#CC1=C(N)Nc2nc(SCc3cccc(F)c3)[nH]c(=O)c2[C@@]12C(=O)Nc1ccccc12	12377352	WPWYWQQKKAIFMR-QFIPXVFZSA-N	446.467	2.559	50	50	IFGA	
COc1ccc(Br)cc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1	20130306	MXNKLMLCCQMSHE-OEAKJJBVSA-N	445.361	2.726	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC)cc2)sc2c1CCCC2	25583942	FCESJAMTFPMFSR-WSDLNYQXSA-N	429.498	2.901	50	50	IFGA	
N#CC1=C(N)C(C#N)(C#N)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CN(Cc3ccccc3)CC=C12	36006119	PFTSFGYYMOVXIX-HFZDXXHNSA-N	432.487	2.718	50	50	IFGA	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cc3ccc(C)cc3nc2Cl)cc1	19800608	KMMXCEQYRCXGSU-SSDVNMTOSA-N	430.917	2.934	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(O)c2)sc2c1CC[C@H](C)C2	2520177	KLAQYKSRRDCHAP-JHAVZTMOSA-N	429.498	2.844	50	50	IFGA	
N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1	2573164	ZEBIGRKNFQGAEE-SFHVURJKSA-N	426.523	2.700	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)cc2O)sc2c1CC[C@@H](C)C2	4282055	PVFKJLMCXXSOCP-WMJRALALSA-N	445.497	2.550	50	50	IFGA	
C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)c2ccncc2)c1	13108788	BUWWAMPSRDFLIX-FSJBWODESA-N	441.289	2.984	50	50	IFGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	43190613	BKAHJZYZMXFCPQ-DNTJNYDQSA-N	439.653	2.891	50	50	IFGA	
COc1ccc(-c2cc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)[nH]n2)cc1	18140555	FUSLISRKQQRHBR-UHFFFAOYSA-N	440.257	2.934	50	50	IFGA	
COc1ccc(NC(=O)NNC(=O)c2ccccc2I)cc1OC	1118214	AURBNQZWLYMUCW-UHFFFAOYSA-N	441.225	2.775	50	50	IFGA	
COC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	169618392	ZAMKNSHEIWXLKP-RNJOBUHISA-N	445.107	2.900	50	50	IFGA	
CSc1sc(C)cc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1	2928548	XWJQBFPQCFKZTC-AWQFTUOYSA-N	440.514	2.755	50	50	IFGA	
COc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)cc1Cn1cnc([N+](=O)[O-])n1	25581830	FHSHNVCGSWAVPS-BHGWPJFGSA-N	446.423	2.866	50	50	IFGA	
O=C(O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)cc2)c(F)c1	1875264613	KGHVKNBNHRDFCT-UHFFFAOYSA-N	444.440	2.726	50	50	IFGA	
C/C(=N\NC(=O)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	13302305	QSWARODPBOWFLC-YABPMDJWSA-N	439.475	2.935	50	50	IFGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	38176680	GAZNSPJHEZDJJQ-YDZHTSKRSA-N	447.407	2.642	50	50	IFGA	
COc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239331217	KHYQVLDAIPZWMH-HUXGKSLCSA-N	429.108	2.978	50	50	IFGA	
CCn1ncc(NC(=S)NNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1C	2802704	SNACFLAOGHNFGZ-UHFFFAOYSA-N	435.941	2.951	50	50	IFGA	
COC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)sc(C(=O)N(C)C)c1C	19633550	ZXELEMHISBIAPK-NTUHNPAUSA-N	441.465	2.819	50	50	IFGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)c(OC)c1	1472137	QZNJYNYCJDXDHY-NRFANRHFSA-N	430.464	2.835	50	50	IFGA	
O=C(NC[C@H]1c2ccccc2CCN1S(=O)(=O)CBr)C1CCCCC1	826401	IANMIIALWVUZPZ-KRWDZBQOSA-N	429.380	2.965	50	50	IFGA	
Cc1ccc(OCC(=O)N/N=C2\C(=O)Nc3c(C)cc([N+](=O)[O-])cc32)c(Br)c1	15018494	ODHOOAHQORURIT-UHFFFAOYSA-N	447.245	2.826	50	50	IFGA	
COc1cc(CCC(=O)NNc2ccc(-n3ccnc3)nn2)ccc1OCC(F)(F)F	225701018	NKOGKNSDICTLQE-UHFFFAOYSA-N	436.394	2.688	50	50	IFGA	
Cc1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@H]3Br)cc1Cl	239338839	LHNFQEOINWNGMO-WRJRQJQLSA-N	442.693	2.701	50	50	IFGA	
Cn1cc([C@@H]2CN(C(=O)c3cc(-c4ccc(Cl)cc4)on3)C[C@H]2NC(=O)CCl)cn1	1875383433	UELOLILJIXQTIG-DOTOQJQBSA-N	448.310	2.692	50	50	IFGA	
COc1cc(/C=N/NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc(OC)c1OC	1211483	DCCQICFTTUZRSD-BMYBCIMUSA-N	431.876	2.869	50	50	IFGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC(C)=O)c(OC)c3)[nH]n2)cc1	5297729	PNKAZQNUDQETIZ-FSJBWODESA-N	438.440	2.792	50	50	IFGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1	946114	UIGJCMAVTHOJGK-SRZZPIQSSA-N	425.401	2.775	50	50	IFGA	
O=S(=O)([C@@H](Br)CBr)[C@H](Br)CBr	100191014	PLNSSDIUSODVQT-ZXZARUISSA-N	437.773	2.633	50	50	IFGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@]12C(=O)Nc1cc(Br)c(C)cc12	753143	CNYSADORQUBDNX-IBGZPJMESA-N	432.274	2.899	50	50	IFGA	
O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cc(Br)ccc1F	19833692	BVRBVZNWLMVORV-YDZHTSKRSA-N	433.325	2.856	50	50	IFGA	
COc1cc2c(c(C(=O)N[C@H]3C[C@@](CNC(=O)CCl)(c4ccccc4)C3)c1)OCC2	1875383533	XYCPSAOCKOVZMJ-LBEPJEHYSA-N	428.916	2.815	50	50	IFGA	
CC(C)(C)c1noc(CCC(=O)N2C[C@@H](NC(=O)CCl)[C@H](c3cccc(F)c3)C2)n1	1875383550	YRFYHDDUTBWFCM-JKSUJKDBSA-N	436.915	2.788	50	50	IFGA	
O=C(NNS(=O)(=O)c1ccc(C(=O)O)c(F)c1)c1ccc(COc2ccccc2)cc1	1875263356	SOVCOIVGNLWQLS-UHFFFAOYSA-N	444.440	2.726	50	50	IFGA	
O=C(N[C@@H](C(=O)NN=Cc1cccc(O)c1)c1nnc(O)c2ccccc12)c1ccccc1	252680058	VCCMRIHYGAMKAX-OAQYLSRUSA-N	441.447	2.662	50	50	IFGA	
COC(=O)c1ccc(COc2ccc([C@H]3C(C#N)=C(N)Oc4[nH]nc(C)c43)cc2OC)o1	8779769	CWEDLRQBPNNUTR-IBGZPJMESA-N	436.424	2.904	50	50	IFGA	
O=C(NNS(=O)(=O)c1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2	16346661	MAIXDNNXSIHEKW-UHFFFAOYSA-N	428.352	2.910	50	50	IFGA	
COc1ccc(/C=N\NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cn1cc([N+](=O)[O-])cn1	32573530	NXEKHTYCNOXIJE-NKVSQWTQSA-N	438.400	2.829	50	50	IFGA	
O=C(NC[C@@H]1c2ccccc2CCN1S(=O)(=O)CBr)C1CCCCC1	826402	IANMIIALWVUZPZ-QGZVFWFLSA-N	429.380	2.965	50	50	IFGA	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)NCCSSCCC(=O)O)CC(F)(F)C1	1875388562	GUQXGDIVIIYHLE-NSHDSACASA-N	428.523	2.851	50	50	IFGA	
COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1OC	20102667	JMJWJLKMYZNKHP-ZVHZXABRSA-N	430.936	2.625	50	50	IFGA	
O=C(CN1C(=O)/C(=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21)Nc1ccccc1	13550277	DHNFSPFGBGSBEL-NJNXFGOHSA-N	443.419	2.714	50	50	IFGA	
COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1CN1C(=O)c2ccccc2C1=O	1213273	IDDAOCDFOBTADX-DHRITJCHSA-N	429.432	2.961	50	50	IFGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)[C@@H](C)Oc2ccc(C)cc2[N+](=O)[O-])cc1	2857148	DSWJLKKRCUTQKY-CYBMUJFWSA-N	446.485	2.865	50	50	IFGA	
CN(C)c1ccc(/C=N/NC(=O)C2CCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1	8809645	NPTNCHQHSXLQNR-HYARGMPZSA-N	440.460	2.936	50	50	IFGA	
CN1C(=C(C#N)C(=O)CCC(=O)N2CCC(Oc3cnccn3)CC2)N(C)c2ccccc21	225628442	OYWRXGAUZOFRTP-UHFFFAOYSA-N	446.511	2.517	50	50	IFGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc(Cl)c1	4283307	HPIMFFKRKLLBOJ-AWQFTUOYSA-N	441.656	2.825	50	50	IFGA	
N#CC1=C(N)C(C#N)(C#N)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CN(Cc3ccccc3)CC[C@@H]12	226047490	VCIDMTWIRSOUQT-COKJOHSESA-N	434.503	2.798	50	50	IFGA	
CCN(CC)C(=O)CSC1=C(C#N)[C@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)N1	9089183	MCWBJQRTHZMUJD-AWEZNQCLSA-N	433.530	2.653	50	50	IFGA	
CCc1cccc2c1NC(=O)/C2=N\NC(=O)[C@@]1(C)CC1(Br)Br	17096278	YZNOBDGEKHVIEJ-CQSZACIVSA-N	429.112	2.918	50	50	IFGA	
COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)c(OC)c1	19862364	YKQAVFBITUEVMS-ZVHZXABRSA-N	430.936	2.625	50	50	IFGA	
Cc1nnc(NNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)nc1O	875713713	GTVNJVGXRKOESM-UHFFFAOYSA-N	430.424	2.629	50	50	IFGA	
COCC1(CC(=O)N2CC[C@H](c3ccc(F)cc3)[C@@H](NC(=O)CCl)C2)CCOCC1	1875383443	UXOWQIKJIOGLIL-MOPGFXCFSA-N	440.943	2.699	50	50	IFGA	
COc1cc(OC)c([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1OC	1080082	MKUFIHXWADGPTK-HXUWFJFHSA-N	426.517	2.925	50	50	IFGA	
O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	4282631	VAQDLUYCWPXZNK-ZMOGYAJESA-N	430.420	2.756	50	50	IFGA	
Cc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)Oc2[nH]nc(-c3ccncc3)c21	718593	GSWKYGRNMZSBEY-FQEVSTJZSA-N	449.268	2.867	50	50	IFGA	
O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)NNC(=O)[C@@H]1Cc2ccccc2O1	748462981	UIDNRHDTBCYKAG-QHCPKHFHSA-N	441.491	2.919	50	50	IFGA	
CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccccc2OC)o1	20613902	UHGDVMBPBOLVIO-UHFFFAOYSA-N	434.562	2.708	50	50	IFGA	
O=C(NNS(=O)(=O)C1=CCCCC1)c1ccccc1NS(=O)(=O)c1cccs1	253425276	CEQSSEDYOFVZDR-UHFFFAOYSA-N	441.556	2.571	50	50	IFGA	
COc1cc(/C=N/NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc(Br)c1O	1228206	JQVGYAAHTBZBNJ-UFWORHAWSA-N	438.234	2.909	50	50	IFGA	
O=C(O)[C@H](Br)[C@@H](Br)C(=O)Nc1ccc(Br)cc1	1738010	RNODAPGMGITTBL-HTQZYQBOSA-N	429.890	2.999	50	50	IFGA	
Cc1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@@H]3Br)cc1Cl	239338837	LHNFQEOINWNGMO-CPWZOYSTSA-N	442.693	2.701	50	50	IFGA	
COc1ccc(N2CCN(CN3C(=O)[C@@]4(OC[C@@H](CCl)O4)c4ccccc43)CC2)cc1	12420885	NNOPSCFZUDEFJC-AUSIDOKSSA-N	443.931	2.629	50	50	IFGA	
O=C(CNC(=O)Nc1nccs1)NNC(=O)Nc1cc(C(F)(F)F)ccc1Cl	2155804	KRUOTNCZENFECJ-UHFFFAOYSA-N	436.803	2.790	50	50	IFGA	
OB(O)c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1	169916972	LFUCLSFLKKJFQH-UHFFFAOYSA-N	432.292	2.860	50	50	IFGA	in-vitro
O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)C[C@@H]2COc3ccccc3O2)C1	1875383147	ITHIJTJXKROJBX-PNCHPQGNSA-N	428.916	2.788	50	50	IFGA	
O=C(COc1cccc(C(F)(F)F)c1)NNC(=S)Nc1ccc2c(c1)OCCO2	17095347	NNGXIUOVQMHERA-UHFFFAOYSA-N	427.404	2.873	50	50	IFGA	
Cc1cc(O)ccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	242701537	WHBYAKCYZUDQAB-OEXQXWKBSA-N	429.108	2.983	50	50	IFGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	8426546	MPNKOHHQCVEZPU-NPMABZOXSA-N	428.404	2.910	50	50	IFGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520328	LFGKAYPKHURNQT-OEAKJJBVSA-N	431.408	2.936	50	50	IFGA	
O=C(O)[C@@H](Br)[C@H](Br)C(=O)Nc1ccc(Br)cc1	1738008	RNODAPGMGITTBL-YUMQZZPRSA-N	429.890	2.999	50	50	IFGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	2570306	YUNYNLURNFUGRH-WYMPLXKRSA-N	425.441	2.987	50	50	IFGA	
COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1I	1187454	RJSQKQBFRBEUSV-RQZCQDPDSA-N	425.182	2.972	50	50	IFGA	
C=CCn1c(=O)c(C(=O)N/N=C(\C)c2c(O)c3ccccc3[nH]c2=O)c(O)c2ccccc21	100062835	MPRAJQGZXCTDEH-LGJNPRDNSA-N	444.447	2.594	50	50	IFGA	
CCOC(=O)C1=C(C(=O)OCC)[C@H]2C=C[C@H]1[C@@H]1[C@H](Br)[C@@H](Br)[C@H]21	254757154	BMXZYPYGMGQTHX-PNYHRUTDSA-N	434.124	2.998	50	50	IFGA	
Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccc(O)cc1O	4231467	HHTGIEWTWDVYGT-NGYBGAFCSA-N	429.068	2.969	50	50	IFGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)cc1Cl	2082943358	CPISOWKWPWQFEQ-GFCCVEGCSA-N	440.308	2.685	50	50	IFGA	
O=C(CCl)NC[C@@H](NC(=O)[C@H]1CC(C2CCOCC2)=NO1)c1ccc2ccccc2c1	1875386130	JPTKGJCMFAJWBD-NHCUHLMSSA-N	443.931	2.924	50	50	IFGA	
COc1cc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	1080517	NZFKONOXFYREOU-LJQANCHMSA-N	426.517	2.925	50	50	IFGA	
O=C(N/N=C/c1cc(Br)cc(I)c1O)c1ccncc1	1092629	JGHYQSZWRBNRND-REZTVBANSA-N	446.042	2.918	50	50	IFGA	
Cn1ncc2c(O)nc(NNC(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)nc21	770344072	PAUOBMWXWAFPIU-VUXUOOGWSA-N	441.495	2.992	50	50	IFGA	
COCCCNC(=S)NNC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12	17102244	RTDJRRUKKIUBHB-UHFFFAOYSA-N	438.509	2.776	50	50	IFGA	
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccc(F)cc1	2381774	BPGRZMGVYJXVMM-GXDHUFHOSA-N	435.527	2.940	50	50	IFGA	
CCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(Br)c1OC	13590120	PTCDVQRHWMQPSQ-WUXMJOGZSA-N	432.278	2.563	50	50	IFGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)ccc1O	2520359	AKGKXPQIMWWIHQ-ZVHZXABRSA-N	432.436	2.742	50	50	IFGA	
CN(C)c1ccc(/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccc(N(C)C)cc2)cc1	8617755	LZDPNPOQTNNHAC-RPCRKUJJSA-N	436.560	2.979	50	50	IFGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1	12420514	YUQOLUWQQSOWOX-SFHVURJKSA-N	437.427	2.732	50	50	IFGA	
C[C@@H](Cn1cnc2ccccc21)C(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21	2368271	AYMOHOWHBXQXNL-NSHDSACASA-N	426.274	2.908	50	50	IFGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1	2552772	GFSLUFJTHMXEAZ-NUGSKGIGSA-N	440.283	2.899	50	50	IFGA	
C/C(CN1C(=O)c2ccccc2C1=O)=N\NC(=O)C(O)(c1ccccc1)c1ccccc1	13562579	OTJCAAHTPYBETD-YZSQISJMSA-N	427.460	2.711	50	50	IFGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1Cn1nc(C)c([N+](=O)[O-])c1C	8926265	WCNPGXNZBXEYBX-GOSISDBHSA-N	435.444	2.715	50	50	IFGA	
O=C(NN=c1cc(C(F)(F)F)[nH]c(-c2ccncc2)n1)c1cccc(N2CCOC2=O)c1	736708390	ORDSKALAAZPMRT-UHFFFAOYSA-N	444.373	2.693	50	50	IFGA	
Cc1cc(Cl)cc2c1NC(=O)[C@]2(O)C/C(=N/NC(=O)CC#N)c1cccc([N+](=O)[O-])c1	5808878	SRNIKBHYSWLXRZ-RNLRLKOUSA-N	441.831	2.521	50	50	IFGA	
O=C(NNC(=O)c1ccccc1I)Nc1cccc([N+](=O)[O-])c1	2854097	AGDXYRHAEDVOFF-UHFFFAOYSA-N	426.170	2.666	50	50	IFGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=O)c1cccc(NC(=O)c2ccccc2)c1	8424410	DXFVVQIULBZMHW-UHFFFAOYSA-N	429.392	2.933	50	50	IFGA	
O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)c2ncn(-c3ccccc3)n2)CC1	1875386662	WKJKIZVLGBTKKW-UHFFFAOYSA-N	437.931	2.796	50	50	IFGA	
COc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccc([N+](=O)[O-])cc1	16675851	VIJGNWCKEBQPQW-LPYMAVHISA-N	429.429	2.786	50	50	IFGA	
COc1cccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)c1OC	730227	RMGKAWSSXRHBTI-FQEVSTJZSA-N	430.464	2.835	50	50	IFGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)c(OC)c1OC	4210768	YKHVRESEFOBLDN-FOKLQQMPSA-N	442.497	2.613	50	50	IFGA	
C[N+](C)(C)CC(=O)N/N=C(/CCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1	5811520	FKEOXAFKLVUESU-QYQHSDTDSA-O	437.564	2.577	50	50	IFGA	
O=C(N/N=C/c1ccc(I)cc1)[C@H]1CC(=O)N(c2ccccc2)C1	1212146	VBDQLLHRZVDXGA-HXJASHHUSA-N	433.249	2.794	50	50	IFGA	
CC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	169794848	IFAXCGVPFHELQE-HHARLNAUSA-N	445.545	2.839	50	50	IFGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)cc(OC)c1OC	4209408	JSYUICKDUWZADL-FOKLQQMPSA-N	442.497	2.613	50	50	IFGA	
O=C(N/N=C1\C(=O)N(CN2CCCC2)c2ccccc21)c1ccccc1Br	34184793	MGRJCFWPZWKRKW-PYCFMQQDSA-N	427.302	2.983	50	50	IFGA	
O=C(N[C@H](C(=O)NN=Cc1cccc(O)c1)c1nnc(O)c2ccccc12)c1ccccc1	252680057	VCCMRIHYGAMKAX-NRFANRHFSA-N	441.447	2.662	50	50	IFGA	
COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)c1C#N	8990064	IMPFMZAWISXGHE-OPEKNORGSA-N	448.435	2.895	50	50	IFGA	
O=C(NNc1cnnc2ccccc12)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	733812284	WESCMZNHDJIGBU-UHFFFAOYSA-N	430.445	2.764	50	50	IFGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1O	71775020	KBOLDFVYVFCGHQ-ZVHZXABRSA-N	438.484	2.552	50	50	IFGA	
CN1C(=O)[C@]2(C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)OC3)c2ccccc21	12416877	SPMNNTZICBQKFW-QFIPXVFZSA-N	436.830	2.718	50	50	IFGA	
CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1	12292089	QQAJGYAAOPZRPR-UHFFFAOYSA-N	443.485	2.673	50	50	IFGA	
COc1cc(/C=N/NC(=O)CNc2cccc(C)c2)cc(I)c1O	1228159	BSLPNQRVHUYSHY-AWQFTUOYSA-N	439.253	2.876	50	50	IFGA	
COc1cc(/C=N/NC(=O)c2cc(C)n[nH]2)c(Br)c(Br)c1O	18284259	UCXQFYOQLQIAAD-FZSIALSZSA-N	432.072	2.721	50	50	IFGA	
COc1cc(/C=N/NC(=O)CNc2ccc(C)cc2)cc(I)c1O	3136535	WXWBQFXCEXOMIB-AWQFTUOYSA-N	439.253	2.876	50	50	IFGA	
C/C(=N\NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1cccs1	8439818	RBKAGOSLXGANRZ-GZTJUZNOSA-N	430.349	2.817	50	50	IFGA	
COC(=O)c1c(NC(=S)NNC(=O)c2csc(C)c2)sc(C(=O)N(C)C)c1C	19632345	MMDOXXQGAMZDRN-UHFFFAOYSA-N	440.572	2.546	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC)c2)sc2c1CCCC2	25584112	PJTNKMNXLCMGGN-WSDLNYQXSA-N	429.498	2.901	50	50	IFGA	
O=C(Cc1ccn(-c2ccccc2)n1)NN=c1cc(C(F)(F)F)[nH]c(-c2ccncc2)n1	757388054	MKUCCMUVKXRBEG-UHFFFAOYSA-N	439.401	2.851	50	50	IFGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1	2532131	QXKFGNVOHTWMSN-ZMOGYAJESA-N	437.477	2.856	50	50	IFGA	
CC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O)[C@H]2O1	301055176	XJKAZNSYWAGYDQ-YSFYHYPLSA-N	428.601	2.800	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)cc2)sc2c1CC[C@@H](C)C2	4282849	UVYSYQYHMVJVJN-VTGBELTLSA-N	429.498	2.844	50	50	IFGA	
CCOC(=O)C1=C(C(=O)OCC)[C@H]2C=C[C@H]1[C@@H]1[C@H](Br)[C@@H](Br)[C@@H]21	254757155	BMXZYPYGMGQTHX-ZQYVOTFNSA-N	434.124	2.998	50	50	IFGA	
COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(I)c1O	1193645	RPOMSBSITHBXOY-CAOOACKPSA-N	441.181	2.678	50	50	IFGA	
CN1CCC(=NNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1	55439835	QTGCTGGCILSIKQ-UHFFFAOYSA-N	434.949	2.733	50	50	IFGA	
O=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)OC(=O)c4ccccc43)ccc21	97950533	AMVDILNJGDGKFU-UHFFFAOYSA-N	426.336	2.770	50	50	IFGA	
COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(Br)cc2)cc1OC	2912477	KQQJDTNRKVWYFU-YDZHTSKRSA-N	448.317	2.665	50	50	IFGA	
CCOCCCNC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1	2792595	MZILJTVBKGUGRE-UHFFFAOYSA-N	440.363	2.903	50	50	IFGA	
CN1C(=O)[C@@]2(C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)OC3)c2ccccc21	12416875	SPMNNTZICBQKFW-JOCHJYFZSA-N	436.830	2.718	50	50	IFGA	
COc1ccccc1C(=O)NNC(=O)CCN1C(=O)/C(=C\c2cccs2)SC1=S	8432890	GRVSHOUSQFHPDS-RVDMUPIBSA-N	447.563	2.809	50	50	IFGA	
COc1ccc([C@@H]2CN(C(=O)CCc3c(C)noc3Cl)C[C@H]2NC(=O)CCl)cc1	1875383311	OJZQGZACZWDFIH-DLBZAZTESA-N	440.327	2.927	50	50	IFGA	
O=C(CSc1ncn[nH]1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	2935815	WXINJXRIUYPPKC-LSHDLFTRSA-N	448.468	2.808	50	50	IFGA	
CCOC(=O)N1[C@H]2C=C[C@@H]([C@@H]3[C@H](Br)[C@@H](Br)[C@@H]23)N1C(=O)OCC	252488510	ITNNVRMPCOZLJK-ZNSCXOEOSA-N	438.116	2.912	50	50	IFGA	
CCn1c(=O)c(C(=O)N/N=C/c2cc(OC)c(OC)cc2OC)c(O)c2ccccc21	101123504	YVERJUJTBRQUMG-FSJBWODESA-N	425.441	2.517	50	50	IFGA	
COc1cccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1O	2520008	BZDKOQWBWWGWGG-HYARGMPZSA-N	425.466	2.966	50	50	IFGA	
COc1ccccc1[C@@H]1C(C#N)=C(C(=C=N)C#N)N[C@](O)(C2CC2)[C@@H]1[n+]1ccc(C)cc1	135929064	MUJRUFWIGXSNRQ-GPXOXTDOSA-N	426.500	2.794	50	50	IFGA	
O=C(CSc1nc2ccccc2o1)N/N=C1\C(=O)N(CN2CCCC2)c2ccccc21	33247736	IPZZAAZBMYVQPT-QQTULTPQSA-N	435.509	2.840	50	50	IFGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2Cl)cc(OC)c1OC	1923373	KDHBYSIMWZHPHA-NUGSKGIGSA-N	440.283	2.899	50	50	IFGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2ccc(OC)c(OC)c2)[nH]n1	5295932	UVTUGTMCCRUBAY-FSJBWODESA-N	440.456	2.884	50	50	IFGA	
O=C(COc1ccc(F)cc1)NNC(=O)c1cc2cc(Br)ccc2oc1=O	994377	DNNNZTNYYOGBEJ-UHFFFAOYSA-N	435.205	2.535	50	50	IFGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4261258	YUYXOPYKJXNAJA-OEAKJJBVSA-N	437.456	2.746	50	50	IFGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1	2082931964	SCMDLKMFBYXFDI-CQSZACIVSA-N	440.308	2.685	50	50	IFGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccccc2C(F)(F)F)cc(OC)c1OC	4210944	RDTUSBYMGPBPKY-KIBLKLHPSA-N	439.390	2.611	50	50	IFGA	
CCOc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCN(C(=O)OC)C[C@H]32)cc1OC	8432294	XEQCGUXUHAMTSZ-UZLBHIALSA-N	433.468	2.586	50	50	IFGA	
O=C(COc1ccc(I)cc1)N/N=C/c1cccc([N+](=O)[O-])c1	1209140	HGJNOSYUQCQZGQ-RQZCQDPDSA-N	425.182	2.729	50	50	IFGA	
CCOC(=O)C1=C(C(Br)Br)NC(=O)N[C@@H]1c1ccc(OC)cc1	1058084	KPJXYFOBDRFLNG-LLVKDONJSA-N	448.111	2.982	50	50	IFGA	
CCn1cc(C(F)(F)C(=O)N2CC[C@H](c3ccc(F)cc3)[C@@H](NC(=O)CCl)C2)cn1	1875383006	BLZPLCWDFCJIFS-SJORKVTESA-N	442.869	2.874	50	50	IFGA	
O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	100879259	KXHQMAGGCJSUCQ-PTEOKISQSA-N	443.091	2.667	50	50	IFGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	239259366	ZCDMNVVYMXYOLY-DZDPUUJWSA-N	444.079	2.877	50	50	IFGA	
CCN1C(=O)C(=NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21	238900483	IUIZOGUXUIECFI-CYBMUJFWSA-N	449.536	2.785	50	50	IFGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1	2907686	OJCKPAKUXJKJDU-CAUNFOBBSA-N	433.530	2.787	50	50	IFGA	
O=C(N[C@H](C(=O)N/N=C/c1cccs1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	9065220	YJUUCENXZSUEKB-QMFLXTPQSA-N	431.477	2.606	50	50	IFGA	
O=C(O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	100879277	AQAXYDDYNVXYEF-GRRRKWKPSA-N	443.091	2.667	50	50	IFGA	
O=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)O[C@@H](CCCl)C(=O)c1ccc(F)cc1	239235707	WNUICOLQRVMPRT-LVGQOLGVSA-N	435.879	2.970	50	50	IFGA	
CC(C)(C)OC(=O)N1C[C@H](C(=O)NCCSSCCC(=O)O)OCC12CCC2	1875388797	QMAPGDPGBUSYHK-CYBMUJFWSA-N	434.580	2.517	50	50	IFGA	
COc1cccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OC	1471757	WZRZOWPKCUJRRO-FQEVSTJZSA-N	430.464	2.835	50	50	IFGA	
CSc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccccc43)C3=C2CCCC3=O)s1	12371924	UTQNKCXRLGSRRU-HXUWFJFHSA-N	436.522	2.671	50	50	IFGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2C(=O)O)nnc1-c1ccc(OC)cc1	2352391	DPXDXMSJYJHCLI-WSDLNYQXSA-N	439.497	2.914	50	50	IFGA	
COc1cc(Br)ccc1NC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32	238997321	AESNCYHFSFMKKD-ZXNRBLBOSA-N	445.107	2.967	50	50	IFGA	
CCNS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2cc(Cl)ccc2Cl)cc1	19645692	WGCSPSPVAMPXSD-UHFFFAOYSA-N	447.369	2.923	50	50	IFGA	
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2c(Cl)cccc2Cl)CC1	2860338	UPACCSGSUUBTDM-YDZHTSKRSA-N	435.311	2.801	50	50	IFGA	
COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)cc3OC)[nH]n2)c1	5313751	NAIVTQBZHLXWNK-FSJBWODESA-N	440.456	2.884	50	50	IFGA	
O=C(CCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1)N/N=C/c1cccc([N+](=O)[O-])c1	8642489	OIGXARFYWZPPQG-JFMUQQRKSA-N	440.416	2.664	50	50	IFGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	8426545	MPNKOHHQCVEZPU-JCQPUDPBSA-N	428.404	2.910	50	50	IFGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3ccc(C)cc32)c(Br)c1	100321815	GYFXLWSEFLATAH-PYCFMQQDSA-N	432.274	2.642	50	50	IFGA	
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)OC3)c2ccccc21	12361953	PXGOFUUWDQHUHQ-XMMPIXPASA-N	442.862	2.583	50	50	IFGA	
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1	2820033	AXHYUBADBCXDNT-UHFFFAOYSA-N	449.379	2.830	50	50	IFGA	
CCOC(=O)C1=C(C(=O)OCC)[C@H]2C=C[C@H]1[C@@H]1[C@H](Br)[C@H](Br)[C@H]21	254757153	BMXZYPYGMGQTHX-OBFZLBHCSA-N	434.124	2.998	50	50	IFGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1	2082931963	SCMDLKMFBYXFDI-AWEZNQCLSA-N	440.308	2.685	50	50	IFGA	
C/C(=N\NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1cccc([N+](=O)[O-])c1	96068556	ZHVIOQLTYIPGFT-XQNSMLJCSA-N	429.908	2.906	50	50	IFGA	
CCOC(=O)N1[C@H]2C=C[C@@H]([C@@H]3[C@H](Br)[C@@H](Br)[C@H]23)N1C(=O)OCC	252488509	ITNNVRMPCOZLJK-UQPICLANSA-N	438.116	2.912	50	50	IFGA	
Cc1c(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C	13400944	YZNHLEQCJRBWTD-OVVQPSECSA-N	440.503	2.871	50	50	IFGA	
Cc1ccc(OCC(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c(Br)c1	15015341	QWEVUBRVERGCEY-UHFFFAOYSA-N	433.218	2.517	50	50	IFGA	
CCOc1cc(Br)cc(/C=N\NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)c1O	15930085	STTCPZYUHCFTCL-GFJZCOPUSA-N	446.301	2.533	50	50	IFGA	
O=C(O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	100879272	AQAXYDDYNVXYEF-PTEOKISQSA-N	443.091	2.667	50	50	IFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC)sc2c1CCCC2	25584236	NHTBJECCUUFTMV-WSDLNYQXSA-N	429.498	2.901	50	50	IFGA	
O=S1(=O)C[C@@H](Br)[C@H](C(Br)(Br)Br)C1	3078040	IGEWEZJJNQMEFU-QWWZWVQMSA-N	449.784	2.633	50	50	IFGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(O)c(OC)c3)[nH]n2)cc1OC	5359000	SKNVNUYIOGTAQN-SSDVNMTOSA-N	426.429	2.581	50	50	IFGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(OC)cc1	43761021	RRMFDNUCLTZNIE-CIAFOILYSA-N	430.258	2.559	50	50	IFGA	
CCOc1ccc(OC)c(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)c1	4209974	FYGLYLDFVAXDOB-FSJBWODESA-N	426.498	2.995	50	50	IFGA	
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc2ccccc2nc1Cl	4229685	UWSCPLYGZHVVSZ-UFFVCSGVSA-N	437.308	2.970	50	50	IFGA	
Cc1cc(C(=O)O)ccc1S(=O)(=O)NNC(=O)c1ccc(COc2ccccc2)cc1	1875261066	YQDWXYOPQOAYAV-UHFFFAOYSA-N	440.477	2.896	50	50	IFGA	
CCn1c(SCC(=O)N/N=C/c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1	864076	NUOKUAKTBUVXBS-SRZZPIQSSA-N	427.486	2.627	50	50	IFGA	
O=S(=O)([C@@H](Br)CBr)[C@@H](Br)CBr	1560039	PLNSSDIUSODVQT-QWWZWVQMSA-N	437.773	2.633	50	50	IFGA	
N#CC1=C(N)C(C#N)(C#N)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CN(Cc3ccccc3)CC=C12	13511360	PFTSFGYYMOVXIX-RLWLMLJZSA-N	432.487	2.718	50	50	IFGA