smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@H](C(=O)NNC(=O)c1ccccc1C(=O)O)P(=O)(c1ccccc1)c1ccccc1	2088679	GQHNGXXVNLPEOQ-OAQYLSRUSA-N	450.431	2.939	50	50	JFGA	
CC[C@@H](C(=O)NNC(=O)c1ccccc1C(=O)O)P(=O)(c1ccccc1)c1ccccc1	2088678	GQHNGXXVNLPEOQ-NRFANRHFSA-N	450.431	2.939	50	50	JFGA	
NS(=O)(=O)c1ccc(NC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1	2855661	LQHHMVWYCLYFFT-UHFFFAOYSA-N	477.395	2.818	50	50	JFGA	
CCOC(=O)COc1ccccc1/C=N/NC(=O)COc1ccc(Br)cc1OC	725723	NWDGUEUPJFGXND-SSDVNMTOSA-N	465.300	2.929	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)sc2c1CC[C@@H](C)C2	4259451	QFYDDBOPGYUCRZ-BCFXSHNWSA-N	457.508	2.867	50	50	JFGA	
O=C(N/N=C/c1ccccc1OCc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4209365	KRSCJARXIGYFOW-MTDXEUNCSA-N	486.528	2.827	50	50	JFGA	
CCc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)cc2)cc1	20613847	UKLIFMQNQAWXEH-UHFFFAOYSA-N	456.612	2.659	50	50	JFGA	
O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)NNC(=O)c1ccc(-n2cnnn2)cc1	1875319568	IEDSMZGEFBDZNO-UHFFFAOYSA-N	465.420	2.877	50	50	JFGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@H](C)Oc2ccc3c(c2)OCO3)sc(C)c1C	20343222	LCKUKNKQPRMJNW-JTQLQIEISA-N	451.526	2.665	50	50	JFGA	
O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	5344746	HWKVRYLHDCKHQU-OEAKJJBVSA-N	453.476	2.715	50	50	JFGA	
O=C(NCc1ccc(-n2ccnc2)cc1)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1	921244781	PNAPJHXZQMOYAL-UHFFFAOYSA-N	493.531	2.718	50	50	JFGA	
Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239403165	ROIGSQZNJHPUNL-PSWKNJSVSA-N	527.209	2.889	50	50	JFGA	
NS(=O)(=O)c1ccc(NC(=S)NNC(=O)CC(c2ccccc2)c2ccccc2)cc1	2856102	PJBGBSQYMFRCHJ-UHFFFAOYSA-N	454.577	2.874	50	50	JFGA	
CC(=O)NNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](C)O	239030600	CCYMURFWGARVOR-QWSTUSORSA-N	709.800	2.864	50	50	JFGA	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccccc1O	3058220	UXJHVXOCLIXZLG-YZSQISJMSA-N	495.557	2.547	50	50	JFGA	
CN1C(=O)[C@]2(C(C#N)=C(N)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c2ccccc21	12416894	NLONXXDKZXCOQA-QHCPKHFHSA-N	460.494	2.583	50	50	JFGA	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1	4282854	YIJGKBQPHHGVMZ-LPYMAVHISA-N	457.533	2.704	50	50	JFGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)cc1OC	2573163	MMLFQLRSOWMBKN-JOCHJYFZSA-N	480.546	2.656	50	50	JFGA	
Cc1ccc2c(c1)C[C@@H](C(=O)NCc1cccc(-n3cc(CNC(=O)CCl)nn3)c1)S2	1875386218	LHCQTIWJWQREQS-FQEVSTJZSA-N	455.971	2.764	50	50	JFGA	
C=CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1ccccc1I	4295812	IIGHDGRPAFMFJS-WSDLNYQXSA-N	463.275	2.736	50	50	JFGA	
COc1ccccc1NC(=O)[C@H](C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239046608	FTMTXESUGBVYCA-VXFMDLQVSA-N	500.187	2.800	50	50	JFGA	
COc1ccccc1CC(=O)NNC(=O)CSCc1nc(O)c2c3c(sc2n1)CCC3	919820383	ZCKFYRCYOJMJBQ-UHFFFAOYSA-N	458.565	2.518	50	50	JFGA	
COC(=O)c1c(NC(=S)NNC(=O)Cc2c(F)cccc2Cl)sc(C(=O)N(C)C)c1C	2858720	ZOVIJNTTYAFGDX-UHFFFAOYSA-N	486.978	2.898	50	50	JFGA	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)cc1Cl	917719903	JXCNQCZWVBIDAR-UHFFFAOYSA-N	482.953	2.974	50	50	JFGA	
COC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239254636	YOAHMGOTCOOKFH-KLIWJDQLSA-N	528.197	2.578	50	50	JFGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)COc2ccc(Cl)cc2Cl)c2ccccc21	1248884	GCNOUYDZZGDHNE-CLCOLTQESA-N	450.278	2.802	50	50	JFGA	
CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)N(CC(=O)NC(C)(C)C)c2ccccc21	12413807	VKUUOESXBPSCDG-RUZDIDTESA-N	494.573	2.867	50	50	JFGA	
COc1ccc(C(=O)NCC(=O)NN=Cc2c(C)nn(-c3ccccc3)c2Cl)cc1OC	252679184	JDQVIVQTIKTHBM-UHFFFAOYSA-N	455.902	2.731	50	50	JFGA	
COc1ccc(C2=NO[C@@H]3[C@H]2/C(=N/NC(=O)c2cc4cc(F)ccc4[nH]2)[C@H]2OC[C@H]3O2)cc1	824659924	NFOVOJOJPSUICL-FXPFHYNBSA-N	450.426	2.576	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)ccc1O	2958056	OGVCDAAITRQRGF-FOKLQQMPSA-N	459.446	2.726	50	50	JFGA	
O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br)c1ccc(Br)cc1	239412428	SRODBPYDOPUEGV-ORIIPUBOSA-N	458.102	2.746	50	50	JFGA	
Cc1cc2c(c(=O)o1)[C@@H](c1cc(Br)ccc1OC(=O)N1CCOCC1)C(C#N)=C(N)O2	717423	PQPYAWDRLSHTDB-KRWDZBQOSA-N	488.294	2.760	50	50	JFGA	
CCCCCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc1	8443321	UATPLBTXNAFDAL-WGOQTCKBSA-N	495.588	2.941	50	50	JFGA	
Cc1ccc(C(=O)NCC(=O)N2CC[C@H](c3ccc(F)cc3)[C@@H](NC(=O)CCl)C2)s1	1875383561	ZCHBHAKZHXLLIX-SJORKVTESA-N	451.951	2.665	50	50	JFGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc(Br)c1	4283501	DBEFSIMJFDLEGQ-AWQFTUOYSA-N	486.107	2.934	50	50	JFGA	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	251059895	JFYMANOWUKMNNF-WMLLRYHISA-N	470.161	2.711	50	50	JFGA	
COc1cccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	239338929	LKXBETPEAKBTSM-BLVNTSPVSA-N	543.208	2.588	50	50	JFGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC(C)=O)c(OC)c3)[nH]n2)cc1OC	5352152	BXEFOXWWCUQBEV-WYMPLXKRSA-N	468.466	2.800	50	50	JFGA	
O=C(Cc1ccccc1)NN[C@@H](c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccccc1O	5399279	MBHPXBOSUKWGCP-GMAHTHKFSA-N	464.909	2.920	50	50	JFGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)ccc1O	2573338	HSCOOWWDFRDOFA-DNTJNYDQSA-N	455.106	2.797	50	50	JFGA	
COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@@H](O4)/C(=N\NC(=O)c4cc5cc(F)ccc5[nH]4)[C@H]23)cc1	824659925	NFOVOJOJPSUICL-ICXBYNKUSA-N	450.426	2.576	50	50	JFGA	
Cc1nn(-c2ccccc2)c2sc(C(=O)NNC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)cc12	857738500	CCHJQCWMDMLTOF-BSEYFRJRSA-N	494.577	2.657	50	50	JFGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	11341980	NRCYZLHZTVHTMQ-CVKSISIWSA-N	459.506	2.679	50	50	JFGA	
O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239229149	UTWBUOTXVVOIPF-IHEMHTGZSA-N	526.225	2.878	50	50	JFGA	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239174520	QEEAIIYSYFFAIZ-IFLCCBJRSA-N	457.118	2.756	50	50	JFGA	
O=C(Cc1ccccc1)NN[C@H](c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccccc1O	5399271	MBHPXBOSUKWGCP-FYYLOGMGSA-N	464.909	2.920	50	50	JFGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1OC	2553408	JUAINNUGEMUJIN-DHRITJCHSA-N	467.503	2.865	50	50	JFGA	
NC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(Cl)c(Cl)c1	5317231	JDMLZSINFBLGIL-VRHSPDTKSA-N	451.226	2.656	50	50	JFGA	
CN1C(=O)[C@]2(C(C#N)=C(N)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)c2ccccc21	12416890	OAEMJBUQPUEWCI-QHCPKHFHSA-N	460.494	2.583	50	50	JFGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	4230016	NWQNHAIFSVAZKS-MFKUBSTISA-N	481.530	2.651	50	50	JFGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccccc2Br)S(C)(=O)=O)cc1	12380323	FOOWYQNIEMEYDL-DZUMZMOTSA-N	454.346	2.763	50	50	JFGA	
Cc1ccc(N2C(=O)C[C@H](C(=O)N([C@H]3CCS(=O)(=O)C3)N(C)C)[C@@H]2c2cccs2)cc1	229497362	CGLYOZNEPYVPDL-BBTUJRGHSA-N	461.609	2.643	50	50	JFGA	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(COc2ccc(Br)cc2)o1	2791989	YULHDJXLYMUYNS-AWEZNQCLSA-N	454.346	2.909	50	50	JFGA	
CCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(I)c1OCC	15799147	HKAVYYNJKDQOMU-NTUHNPAUSA-N	493.305	2.795	50	50	JFGA	
C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239038550	DKNJZBIFGOBHFU-AFXLEZPWSA-N	488.151	2.931	50	50	JFGA	
CN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)c2ccccc21	12416892	OAEMJBUQPUEWCI-HSZRJFAPSA-N	460.494	2.583	50	50	JFGA	
CCOc1ccc(Br)c(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c1	4210943	PYQKFVNADVEVMJ-BHGWPJFGSA-N	494.342	2.754	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)sc2c1CC[C@@H](C)C2	4229198	SDGPHZICSZLFDU-CJCQAYSXSA-N	480.546	2.980	50	50	JFGA	
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)[C@H]1COc2ccccc2O1	711743	VDCDUAWYNMSGGZ-PGMACEPVSA-N	472.089	2.913	50	50	JFGA	
COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(N)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1	12418606	MSBBIGWYABUYKR-LJQANCHMSA-N	479.489	2.610	50	50	JFGA	
COC(=O)[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C	13430941	YYJNNBRJCNKRNJ-TXEJJXNPSA-N	468.594	2.500	50	50	JFGA	
O=C(N/N=C/c1ccc(O)c(O)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	20534233	XSJPINHLKIUYBB-BUVRLJJBSA-N	453.520	2.802	50	50	JFGA	
C=CC(=O)NCc1ccc(C(=O)NNC(=O)[C@@H]2Cc3ccccc3CN2Cc2ccccc2)cc1	215833329	NVWCCMVQHVPOPJ-VWLOTQADSA-N	468.557	2.877	50	50	JFGA	
CCOc1cc(/C=C(\C#N)C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)ccc1OC(C)=O	20175814	WAOCSXANWJJJAW-RIYZIHGNSA-N	471.491	2.812	50	50	JFGA	
Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)NCc1ccccc1	2862143	BMDZGEIVRGSNKX-UHFFFAOYSA-N	462.344	2.689	50	50	JFGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2cc(Br)c(C)o2)S(C)(=O)=O)cc1	2883993	QCQFERNMXWDZJF-VSMYLPJWSA-N	458.334	2.664	50	50	JFGA	
CC1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)cc3)c2)CC1	16320112	YPGPOKRUZMLWHC-UHFFFAOYSA-N	480.384	2.945	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC)c2O)sc2c1CC[C@@H](C)C2	4282115	WQNLUIKFBJMWTA-MIDUAYCOSA-N	459.524	2.853	50	50	JFGA	
COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(Cl)cc1	2520701	ORWCVJMCWIWCCQ-YSURURNPSA-N	482.888	2.546	50	50	JFGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	5221222	WVOGLDFEHZMYKC-RVDMUPIBSA-N	483.488	2.712	50	50	JFGA	biogenic
COc1ccc(/C=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1	13785428	YJFXZNMVGDCIBC-WGLQLPMYSA-N	455.474	2.553	50	50	JFGA	
CN(C(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)C1CCCCC1	169689911	YJMSSGMPNZCKDR-ZZIDHEKVSA-N	476.209	2.555	50	50	JFGA	
CCCc1[nH]nc2c1[C@H](c1ccc(OCCN3CCOCC3)c(OCC)c1)C(C#N)=C(N)O2	20406588	QXSLTOSDWUZJLP-OAQYLSRUSA-N	453.543	2.690	50	50	JFGA	
Cc1nn(-c2ccccc2)c2sc(C(=O)NNC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)cc12	857738503	CCHJQCWMDMLTOF-SHACYNPGSA-N	494.577	2.657	50	50	JFGA	
CCOc1cc(/C=N\NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(Cl)c1O	32617974	MHXGINZYAQICKE-AQHIEDMUSA-N	455.862	2.577	50	50	JFGA	
COc1ccc(OC)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1	4282487	BETTZWZQNSCUDW-MFKUBSTISA-N	452.511	2.855	50	50	JFGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@@H](C)Oc2ccc3c(c2)OCO3)sc(C)c1C	20343219	LCKUKNKQPRMJNW-SNVBAGLBSA-N	451.526	2.665	50	50	JFGA	
CCOc1ccc2nc(SCC(=O)NNC(=O)CSc3nnc(C)s3)sc2c1	2753953	GJNJXAIVAVUHQX-UHFFFAOYSA-N	455.612	2.887	50	50	JFGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)OC3)c2ccccc21	12361939	JERLSOXGMGYZIZ-DEOSSOPVSA-N	460.852	2.722	50	50	JFGA	biogenic
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC)c2O)sc2c1CC[C@H](C)C2	2520345	WQNLUIKFBJMWTA-LITAXMHPSA-N	459.524	2.853	50	50	JFGA	
C=CCOc1cccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)c1	4327380	NVQUWSDEYGPLMN-WSDLNYQXSA-N	463.275	2.736	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)c(OC)c2)sc2c1CC[C@@H](C)C2	4259825	PEZXPNOEWMOVEL-MIDUAYCOSA-N	459.524	2.853	50	50	JFGA	
COc1cc(/C=N/NC(=O)c2nonc2N)ccc1OC(=O)c1cc(F)c(F)cc1Cl	713962	ZMCWKVSLIYNNGT-HCGXMYGOSA-N	451.773	2.575	50	50	JFGA	
O=C(CCC(=O)Nc1ccc(I)cc1)N/N=C/c1ccc2c(c1)OCO2	1949366	UDOIWXTZHOPXMD-KEBDBYFISA-N	465.247	2.889	50	50	JFGA	
COC(=O)c1ccc(/C=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1	2902014	GDVZUPSVOYKJLR-PCLIKHOPSA-N	481.530	2.827	50	50	JFGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@@H]1c1ccccc1F	9110430	PRGBUBLFNJLVET-PMACEKPBSA-N	469.494	2.944	50	50	JFGA	
CN1C(=O)[C@@]2(C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c2ccccc21	12416879	AJZLKUBTSVNRNG-JOCHJYFZSA-N	452.392	2.945	50	50	JFGA	
CCn1ncc(/C=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1C	20213968	DPUOOEUXXUKOOJ-LFIBNONCSA-N	451.512	2.656	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC)c(OC)c2OC)sc2c1CCCC2	25583997	UMCXVCNADOJLFM-WYMPLXKRSA-N	489.550	2.918	50	50	JFGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C	914829973	LQKJXSLYIGNWEO-CRYYWNKWSA-N	486.528	2.754	50	50	JFGA	
O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1ccccc1	229977407	ACOCMIJFRAERIM-WMLLRYHISA-N	470.161	2.793	50	50	JFGA	
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SC[C@H](O)CCl)n2Cc1ccccc1	13230545	UBDACQFWILOGPG-GOSISDBHSA-N	470.982	2.685	50	50	JFGA	
CC(=O)NNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](C)O	239030596	CCYMURFWGARVOR-BMXSVZAFSA-N	709.800	2.864	50	50	JFGA	
COc1ccc(N(CC(=O)N/N=C/c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1	2899453	JXYUFTDGVNPNBB-ZVHZXABRSA-N	467.503	2.770	50	50	JFGA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NC[C@H]4CCCO4)c3N2)cc1	239296800	DJKSIFPGPJSHJP-HYVNUMGLSA-N	498.531	2.840	50	50	JFGA	
O=C(CCCCC(=O)NNC(=O)c1cccc(Cl)c1)NNC(=O)c1cccc(Cl)c1	8397896	MQLYAYPIQAXYRC-UHFFFAOYSA-N	451.310	2.776	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(OC)ccc2OC)sc2c1CCCC2	25583973	FLNTYAWJCSDZOB-FSJBWODESA-N	459.524	2.910	50	50	JFGA	
COc1cc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc(OC)c1O	32573632	ABPBPWXVNXPPBB-SCDVKCJHSA-N	494.258	2.682	50	50	JFGA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NC[C@H]4CCCO4)c3N2)cc1	239296801	DJKSIFPGPJSHJP-PVAVHDDUSA-N	498.531	2.840	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)sc2c1CC[C@@H](C)C2	4259382	LRNSJDCOTHRONC-DDFZXGMKSA-N	487.534	2.602	50	50	JFGA	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc2c(c1)OCO2	2899521	CLLWQBSWCRUPNV-ZVHZXABRSA-N	451.504	2.757	50	50	JFGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1OC	2553179	TVCOVSBSAKYEFD-CCVNUDIWSA-N	479.464	2.942	50	50	JFGA	
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)OC1CCCCC1	230013952	DODBPXLKIGGSIZ-SLQSZJTJSA-N	463.166	2.640	50	50	JFGA	
Cc1ccc(C)c(-c2cc(C(=O)NNC(=O)[C@H]3CCN(C(C)C)C[C@H]3c3cnn(C)c3)n[nH]2)c1	849568996	QYMKOHFFNTUBGJ-FPOVZHCZSA-N	463.586	2.702	50	50	JFGA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)CCl)C(Cl)(Cl)Cl	3130722	FXRBLGBTAHPOAY-JTQLQIEISA-N	450.131	2.941	50	50	JFGA	
COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C	6156139	JKOGXZRSIOKEAK-AQTBWJFISA-N	452.492	2.630	50	50	JFGA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C	914829975	LQKJXSLYIGNWEO-XGCWNURASA-N	486.528	2.754	50	50	JFGA	
COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	239309781	HVRGUHFBXUFPPS-GFIYSBKGSA-N	459.134	2.986	50	50	JFGA	
COc1cccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	239338932	LKXBETPEAKBTSM-ZFIVZNEBSA-N	543.208	2.588	50	50	JFGA	
COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC	19892817	XHXWXAUWKLHOAH-AFUMVMLFSA-N	460.962	2.634	50	50	JFGA	
O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]([C@H](Br)[C@H]2Br)[C@@H]1C(=O)O)c1ccccc1	239128697	KQOKZSAXBGRZRV-RXDVDPODSA-N	460.118	2.906	50	50	JFGA	
O=C(NNC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)N[C@@H]1CCS(=O)(=O)C1	919888555	FWGXZEXFZZUUNH-HGLWPWQMSA-N	476.558	2.853	50	50	JFGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	2940925	SNOZQNMHMSANEV-FLCUQOGHSA-N	474.429	2.950	50	50	JFGA	
C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239038553	DKNJZBIFGOBHFU-SEYSKFQBSA-N	488.151	2.931	50	50	JFGA	
O=C(CCn1ccc([N+](=O)[O-])n1)N/N=C/c1cc(Br)c(Br)s1	2777964	ZUDCJILESJMSOK-MKMNVTDBSA-N	451.100	2.918	50	50	JFGA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)CCl)CC[C@]34C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1772491934	LFDSJZUWJKJWAH-IMENDPQRSA-N	480.985	2.688	50	50	JFGA	
C/C(=N/NC(=O)[C@H](C)Cn1cc([N+](=O)[O-])cn1)c1ccc(OCc2ccc(C(=O)O)o2)cc1	8815651	WEBWPWIYVLOAAO-HLHDEOROSA-N	455.427	2.838	50	50	JFGA	
COc1ccc(OCC(=O)N/N=C(\C)C[C@]2(O)C(=O)Nc3ccccc32)c(Br)c1	12343136	MLYVWWDIKCABPU-NVAXRVGSSA-N	462.300	2.559	50	50	JFGA	
CCSc1nc2c(c(=O)[nH]1)[C@@]1(C(=O)N(Cc3ccc(F)cc3)c3ccccc31)C(C#N)=C(N)N2	12412567	GPNVICUOCYKYLR-DEOSSOPVSA-N	474.521	2.973	50	50	JFGA	
Cc1ccc2c(c1)S[C@H](C(=O)NCc1cccc(-n3cc(CNC(=O)CCl)nn3)c1)C2	1875385746	AQCBSORJAOQXFR-FQEVSTJZSA-N	455.971	2.764	50	50	JFGA	
C[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NN[C@@H]3CC(=O)N(c4cccc5ccccc45)C3=O)c2N1	13959335	HMPQLBRRXYKDHY-XHBKTUGNSA-N	486.454	2.910	50	50	JFGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2)c1	2543102	RJMTVNOFOCBSQM-BUVRLJJBSA-N	451.504	2.643	50	50	JFGA	
O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cc(O)c(Br)cc1Br	16677675	HVRYBWKLMSOMQF-KWWOJMJQSA-N	481.144	2.897	50	50	JFGA	
O=C(NN[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(-n2cccc2)cc1	2781982	WKCAELQRGORPLK-SFHVURJKSA-N	453.296	2.806	50	50	JFGA	
O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]([C@H](Br)[C@@H]2Br)[C@@H]1C(=O)O)c1ccccc1	239128696	KQOKZSAXBGRZRV-MDUHGFIHSA-N	460.118	2.906	50	50	JFGA	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1	4282966	SSSKNZPRSWYYIA-MFKUBSTISA-N	465.531	2.951	50	50	JFGA	
Cc1cc(C)n(Cc2ccc(C(=O)NNC(=O)[C@@H](C)Cn3nc(C)c(Br)c3C)o2)n1	2785695	DTJOZVXPEXZAHC-NSHDSACASA-N	477.363	2.814	50	50	JFGA	
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1	3913857	NPWDYMIFMREHLR-AQTBWJFISA-N	471.560	2.843	50	50	JFGA	
CC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)N1)C(C#N)=C(N)Oc1ccc(Br)cc12	2871166	QGFMWFJKJCBQSD-QFIPXVFZSA-N	466.291	2.920	50	50	JFGA	
COc1cc(C(=O)C/C(CCC(=O)Nc2ccc(Cl)cc2C)=N/NC(=O)NN)ccc1O	102300071	ZHDRFYGITJGSIH-CVKSISIWSA-N	461.906	2.883	50	50	JFGA	
O=C(COCC(=O)NN=Cc1ccc(Br)cc1)NN=Cc1ccc(Br)cc1	23549980	FVHCHHKBPWHFSU-UHFFFAOYSA-N	496.159	2.829	50	50	JFGA	
Cc1ccccc1NC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	252427791	GDYYNPPSNRQWIC-WRJRQJQLSA-N	470.161	2.711	50	50	JFGA	
O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21	22077495	IVWOIJNRIPDKQD-UTHFBDFBSA-N	452.514	2.626	50	50	JFGA	
O=C(Cc1ccccc1)NN[C@@H](c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccccc1O	5399263	MBHPXBOSUKWGCP-JTHBVZDNSA-N	464.909	2.920	50	50	JFGA	
C=CCOc1ccc(/C=N/NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OC	6731558	FAUSCAMJBUJAPD-PFRBSUFTSA-N	461.540	2.573	50	50	JFGA	
O=C(NNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12)c1cccc(F)c1	226242896	MAOXMNDVVXNATF-AAGQGRHCSA-N	490.528	2.832	50	50	JFGA	
O=C(O)CCSSCCNC(=O)c1ccc(S(=O)(=O)NCc2cccs2)cc1	1875388689	LZXFIWYFFWFWET-UHFFFAOYSA-N	460.624	2.813	50	50	JFGA	
NC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(Cl)c(Cl)c1	5317232	JDMLZSINFBLGIL-KSJDGYIASA-N	451.226	2.656	50	50	JFGA	
COc1cc([C@@H]2CC(=O)NC(SCC(=O)Nc3nccs3)=C2C#N)cc(OC)c1OC	9015140	JSQGDIJQNIXESK-LBPRGKRZSA-N	460.537	2.879	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2coc3ccccc3c2=O)sc2c1CCCC2	25584133	VJHXDUPSJPDNNL-BHGWPJFGSA-N	467.503	2.999	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(Cl)cc1	2542010	GNQBBXBGVRDLTR-OPEKNORGSA-N	496.915	2.936	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(OC)ccc2O)sc2c1CC[C@H](C)C2	2520159	RHDBYWOCEUBWLH-LITAXMHPSA-N	459.524	2.853	50	50	JFGA	
COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@@H](C)C[C@H]3C(F)(F)F)c(OC)c1	2793722	KVWAGMMYBILCDI-XPTSAGLGSA-N	458.466	2.839	50	50	JFGA	
CCOP(=O)(CCOCCOCCOCCOCCOCCBr)OCC	96308246	LVKZCSJHVKMWKR-UHFFFAOYSA-N	465.318	2.730	50	50	JFGA	in-vitro
O=C(N/N=C/c1cc(I)cc(I)c1O)c1ccccn1	8435492	RLXOITIWSOLORJ-REZTVBANSA-N	493.042	2.760	50	50	JFGA	
O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239229148	UTWBUOTXVVOIPF-FXVDGXSLSA-N	526.225	2.878	50	50	JFGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3c(C)cc([N+](=O)[O-])cc32)c(Br)c1	12445817	GVHMKJIAYNZAHQ-UHFFFAOYSA-N	463.244	2.526	50	50	JFGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1	12418600	DFIGFZCHSQOSSO-LJQANCHMSA-N	497.479	2.749	50	50	JFGA	
Cc1ccc(C)c(-c2cc(C(=O)NNC(=O)[C@@H]3CCN(C(C)C)C[C@@H]3c3cnn(C)c3)n[nH]2)c1	849569004	QYMKOHFFNTUBGJ-TZIWHRDSSA-N	463.586	2.702	50	50	JFGA	
COc1ccc(N(CC(=O)N/N=C\c2ccccc2O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	16347895	DXJGDRIFDACFNP-OYKKKHCWSA-N	498.517	2.963	50	50	JFGA	
Cc1ccc(S(=O)(=O)NNC(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1	1909894	NYEAOJAAKAVJQG-LGMDPLHJSA-N	461.590	2.596	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)sc2c1CCCC2	4229174	QKZZXTZMAZEUAY-WYMPLXKRSA-N	466.519	2.734	50	50	JFGA	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1	169876166	KKLQDUCRZCCKHG-VBSBHUPXSA-N	486.714	2.751	50	50	JFGA	
O=C(N/N=C\c1cccc(Br)c1)c1ccn(Cn2cc(Br)cn2)n1	32476122	ANINQTDHJBSFAF-WSVATBPTSA-N	452.110	2.874	50	50	JFGA	
COC(=O)c1c(NC(=S)NNC(=O)c2csc(C)c2C)sc(C(=O)N(C)C)c1C	20343453	JEGXWVAVDZHRAL-UHFFFAOYSA-N	454.599	2.855	50	50	JFGA	
C[C@H](NC(=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1nnc2ncccn12	1875309013	MNEOLGINBAATRD-INIZCTEOSA-N	467.493	2.682	50	50	JFGA	
O=C(NNS(=O)(=O)C1=Cc2ccccc2CC1)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1	916567607	UMGMSXRXDYXJMY-UHFFFAOYSA-N	486.557	2.940	50	50	JFGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)cc1	4296381	ZEABPTHJSFAGNF-RWPZCVJISA-N	491.500	2.812	50	50	JFGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1OC	25539937	FOKJETLWZNFLSK-MFKUBSTISA-N	452.511	2.855	50	50	JFGA	
CC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)N1)C(C#N)=C(N)Oc1ccc(Br)cc12	2871165	QGFMWFJKJCBQSD-JOCHJYFZSA-N	466.291	2.920	50	50	JFGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(N(C)C)c(Br)c2)S(C)(=O)=O)cc1	2907611	FGMYBHSWJPZFEN-KOUDTOEKSA-N	497.415	2.829	50	50	JFGA	
COc1ccccc1NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239046606	FTMTXESUGBVYCA-HDALPOKESA-N	500.187	2.800	50	50	JFGA	
CCC/C(=N\NC(=O)C(=O)NN)[C@H](CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1	102308983	SQTYSMNODAUHSV-FILRDALWSA-N	493.608	2.853	50	50	JFGA	
CCC/C(=N\NC(=O)C(=O)NN)[C@@H](CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1	102308987	SQTYSMNODAUHSV-CUKBVIGYSA-N	493.608	2.853	50	50	JFGA	
O=C(COC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C[C@H]1[C@H](Br)[C@H]2Br)c1ccccc1	239128698	KQOKZSAXBGRZRV-SLQSZJTJSA-N	460.118	2.906	50	50	JFGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	12376888	SZISTHDSUJAARL-JOCHJYFZSA-N	451.490	2.959	50	50	JFGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(N(C)C)c(Br)c2)S(C)(=O)=O)cc1	12380318	FGMYBHSWJPZFEN-CYGNYLSHSA-N	497.415	2.829	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)cc(I)c1O	1226625	JAFMOVSDSPKDQA-FCASDWRQSA-N	468.247	2.686	50	50	JFGA	
CCOc1ccccc1NC(=O)C(=N/Nc1ccc(C)cc1[N+](=O)[O-])/C(C)=N\NC(=O)C[N+](C)(C)C	38166337	ZOTYTXQSEOJBLL-UHFFFAOYSA-O	498.564	2.907	50	50	JFGA	
COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@H](C)C[C@@H]3C(F)(F)F)c(OC)c1	2793725	KVWAGMMYBILCDI-YMTOWFKASA-N	458.466	2.839	50	50	JFGA	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239433755	YKLGDWIPUNLGKX-LACSLYJWSA-N	456.134	2.927	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)sc2c1CC[C@H](C)C2	2520240	QFYDDBOPGYUCRZ-RPCHLKFKSA-N	457.508	2.867	50	50	JFGA	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	252428327	YJKUFULJQHEEEM-ZZIDHEKVSA-N	470.161	2.711	50	50	JFGA	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	251059891	JFYMANOWUKMNNF-QAKAVFCJSA-N	470.161	2.711	50	50	JFGA	
O=C(Cc1ccccc1)NN[C@H](c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccccc1O	5399284	MBHPXBOSUKWGCP-GGAORHGYSA-N	464.909	2.920	50	50	JFGA	
COc1ccc(N(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1	2899538	NLCQAQBHDURTTL-HZHRSRAPSA-N	468.491	2.949	50	50	JFGA	
O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1C(=O)O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1	25573066	SKRKPPKMDHCGAA-RFFZPADBSA-N	460.384	2.879	50	50	JFGA	
CCc1c(C)sc(NC(=S)NNC(=O)COc2ccc3c(c2)OCO3)c1C(=O)OC	20191490	QMMUQSBZSUDGHF-UHFFFAOYSA-N	451.526	2.531	50	50	JFGA	
Cn1ncc(Cl)c1C(=O)N/N=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1	2089572	ZIBJRZXYKLHUNV-KTZMUZOWSA-N	497.726	2.992	50	50	JFGA	
O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cc(O)c(Br)cc1Br	16677677	HVRYBWKLMSOMQF-VYMDOWJZSA-N	481.144	2.897	50	50	JFGA	
C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@H]2C1=O	239125190	KBRHSLVEPANRHZ-YGARTUKASA-N	519.161	2.862	50	50	JFGA	
NNC(=O)CSc1nnc(CNc2ccc(I)cc2)n1-c1ccccc1	34925086	YUEDRWLZFRISSL-UHFFFAOYSA-N	480.335	2.566	50	50	JFGA	
Cc1ccccc1[Si](O)(c1ccccc1C)[Si](O)(c1ccccc1C)c1ccccc1C	169816039	LIOKQTWJNWPWKL-UHFFFAOYSA-N	454.718	2.803	50	50	JFGA	
C=CCOc1ccc(/C=N/NC(=O)CC(=O)N/N=C/c2ccc(OCC=C)c(OC)c2)cc1OC	4527759	IUGJFPZAMGVSNQ-CTVDDJEBSA-N	480.521	2.824	50	50	JFGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)ccc1OC(=O)c1cccs1	2187670	PCIPWJUDQYAUGB-LGJNPRDNSA-N	495.513	2.627	50	50	JFGA	
COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccccc1Cl	2541988	ZWOJLLGOVJNZLL-YSURURNPSA-N	482.888	2.546	50	50	JFGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc(Cl)s2)sc(C(=O)N(C)C)c1C	15919315	BBIDTPDMZGSUIQ-UHFFFAOYSA-N	460.990	2.891	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1cccc(C)c1	2542011	TXZAEXZXRVFPEG-BRJLIKDPSA-N	476.497	2.591	50	50	JFGA	
C[C@@H]1CCC[C@H](C(=O)O)N1C(=O)CCSSCCC(=O)N1[C@H](C)CCC[C@@H]1C(=O)O	8680735	YAFUBSHQRSFEPZ-KLHDSHLOSA-N	460.618	2.856	50	50	JFGA	
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NC[C@@H]4CCCO4)c3N2)cc1	2793593	DJKSIFPGPJSHJP-XIRDDKMYSA-N	498.531	2.840	50	50	JFGA	
COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@@H](C)C[C@@H]3C(F)(F)F)c(OC)c1	2793724	KVWAGMMYBILCDI-LKFCYVNXSA-N	458.466	2.839	50	50	JFGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OCc1ccccc1	239339121	LSHICCWRFGKHEP-QAKAVFCJSA-N	471.145	2.508	50	50	JFGA	
O=C(COC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C[C@H]1[C@@H](Br)[C@H]2Br)c1ccccc1	239128695	KQOKZSAXBGRZRV-GURSMSNASA-N	460.118	2.906	50	50	JFGA	
CN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c2ccccc21	12416898	NLONXXDKZXCOQA-HSZRJFAPSA-N	460.494	2.583	50	50	JFGA	
CCn1c(SCC(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)nnc1-c1ccc(OC)cc1	2248540	AHRPCNSIXOBKOV-FSJBWODESA-N	471.539	2.939	50	50	JFGA	
O=C(N/N=C1/C(=O)Nc2ccc(F)cc21)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	16671845	ZCMZLHWNCNPMSS-NDENLUEZSA-N	473.420	2.977	50	50	JFGA	
COc1cccc(/C=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)c1	2819782	UEIRVISRRIRTIA-WGLQLPMYSA-N	455.474	2.553	50	50	JFGA	
CSc1nc2c(c(=O)[nH]1)[C@]1(C(=O)N(Cc3ccccc3F)c3ccccc31)C(C#N)=C(N)N2	12371876	FBWQPTTVRISVFV-HSZRJFAPSA-N	460.494	2.583	50	50	JFGA	
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239173941	OZADADBTGRACAL-TVQXOTEMSA-N	457.118	2.756	50	50	JFGA	
COc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1Cl	55437029	LHJCUPVOQIJONA-UHFFFAOYSA-N	464.975	2.742	50	50	JFGA	
C[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NN[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)c2N1	239090949	HMPQLBRRXYKDHY-PUECVXPYSA-N	486.454	2.910	50	50	JFGA	
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl	15899657	IFCVNIZISSOMNT-UHFFFAOYSA-N	451.892	2.993	50	50	JFGA	
COc1cc([C@H]2CC(=O)NC(SCC(=O)Nc3nccs3)=C2C#N)cc(OC)c1OC	9015141	JSQGDIJQNIXESK-GFCCVEGCSA-N	460.537	2.879	50	50	JFGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@@H]1c1ccccc1F	9357007	PRGBUBLFNJLVET-VQTJNVASSA-N	469.494	2.944	50	50	JFGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N\NC(=O)[C@@H](O)c1ccccc1	18254650	NYNBLCUWHYUNAM-AWEZNQCLSA-N	453.090	2.718	50	50	JFGA	
COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(N)=C(C#N)[C@@H]1c1cc(OC)c(OC)c(OC)c1	12418608	MSBBIGWYABUYKR-IBGZPJMESA-N	479.489	2.610	50	50	JFGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N\NC(=O)[C@H](O)c1ccccc1	18254648	NYNBLCUWHYUNAM-CQSZACIVSA-N	453.090	2.718	50	50	JFGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1	2520056	BRNSJJHATDGLOU-BUVRLJJBSA-N	451.504	2.643	50	50	JFGA	
Cc1ccc2c(c1)S[C@@H](C(=O)NCc1cccc(-n3cc(CNC(=O)CCl)nn3)c1)C2	1875385747	AQCBSORJAOQXFR-HXUWFJFHSA-N	455.971	2.764	50	50	JFGA	
CCOc1ccc(/C=N/NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC	6573546	RPDQHWBOZSMORE-LGVXEURYSA-N	463.556	2.797	50	50	JFGA	
O=C(NN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)c1ccc(Cl)cc1	245242317	ZYYJIDIYDXXGHG-DZDPUUJWSA-N	476.552	2.763	50	50	JFGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	4210705	WLBZPDUTYWJTMQ-MFKUBSTISA-N	465.531	2.951	50	50	JFGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1	239433287	XLVPOSFANWBCSX-LHVLRZJLSA-N	578.051	2.953	50	50	JFGA	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21	22077493	IVWOIJNRIPDKQD-FCXVRUGRSA-N	452.514	2.626	50	50	JFGA	
O=C(COc1ccc(Cl)cc1Br)N/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21	23549826	HFNZLLBVWMOFFT-UHFFFAOYSA-N	453.636	2.862	50	50	JFGA	
CCCc1n[nH]c2c1[C@H](c1ccc(OC(=O)N3CCOCC3)c(OCC)c1)C(C#N)=C(N)O2	1025874	KPHAMHQQQHBUHX-LJQANCHMSA-N	453.499	2.810	50	50	JFGA	
COc1ccc(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	13865463	TWMHWKSQBWNAGL-SNVBAGLBSA-N	450.131	2.941	50	50	JFGA	
Cc1nc2ccccn2c1C(=O)NNC(=O)N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1	916461008	WASZXQFCLBDBLP-QGZVFWFLSA-N	488.470	2.969	50	50	JFGA	
COc1cc(OC)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)c(OC)c1	95850000	RMHAFUGKBGOZJQ-AFUMVMLFSA-N	460.962	2.634	50	50	JFGA	
Cc1cccc(C(C)C)c1NC(=O)/C(CC(=O)/C=C/c1cccc([N+](=O)[O-])c1)=N\NC(=O)C(N)=O	25585260	PXCNOBXGCGPDRH-UBGKZJFOSA-N	479.493	2.595	50	50	JFGA	
C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239038552	DKNJZBIFGOBHFU-LYZDCOGGSA-N	488.151	2.931	50	50	JFGA	
COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	239309783	HVRGUHFBXUFPPS-IGYYUICOSA-N	459.134	2.986	50	50	JFGA	
Cc1cc(NC(=O)NNC(=O)[C@H]2Cc3ccccc3CN2Cc2ccccc2)cc(C(N)=O)c1	1476623338	NMTHKIDVTLGBFH-HSZRJFAPSA-N	457.534	2.874	50	50	JFGA	
O=C(N/N=C/c1ccccc1Br)C(=O)N/N=C/c1ccccc1Br	2819744	SJBMCSZITACOOK-LQGKIZFRSA-N	452.106	2.812	50	50	JFGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@@H](C)Oc2ccc3c(c2)OCO3)sc2c1CCCC2	20312169	GBAFVXBQORQHHZ-LLVKDONJSA-N	477.564	2.927	50	50	JFGA	
COc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCCN1CCOCC1	20228604	HSOWPCLFHXJFMJ-QGOAFFKASA-N	452.467	2.860	50	50	JFGA	
COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	245266144	ISHCKAGUDSDJBO-HUXGKSLCSA-N	457.118	2.756	50	50	JFGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)[C@H]1COc2ccccc2O1	16309860	DOAFGYGSJJCUQJ-CYBMUJFWSA-N	481.100	2.824	50	50	JFGA	
Cc1cc(C)nc(NNC(=O)c2nnn([C@H]3CCN(C(=O)OC(C)(C)C)C3)c2C(F)F)n1	1875353550	XJEUUOJFJCSCGD-LBPRGKRZSA-N	452.466	2.561	50	50	JFGA	
CCn1ncc(NC(=S)NNC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c1C	13960018	JNPSQXWAOOWUCA-LWYUSKRHSA-N	463.011	2.770	50	50	JFGA	
C[C@@H](NC(=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1nnc2ncccn12	1875309014	MNEOLGINBAATRD-MRXNPFEDSA-N	467.493	2.682	50	50	JFGA	
COc1ccc(CCNC(=O)/C(C#N)=C/c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC	20258987	QIGMYGFRURPTGG-CJLVFECKSA-N	495.576	2.689	50	50	JFGA	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(C(=O)O)cc1	9720648	VADWFBAUHIIZDI-BUVRLJJBSA-N	451.504	2.726	50	50	JFGA	
Cc1ccc(C)c(-c2cc(C(=O)NNC(=O)[C@H]3CCN(C(C)C)C[C@@H]3c3cnn(C)c3)n[nH]2)c1	849569000	QYMKOHFFNTUBGJ-PZJWPPBQSA-N	463.586	2.702	50	50	JFGA	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc([N+](=O)[O-])ccc3O)c3ccccc32)cc1	1922677	VSKNCRWEPCCMFA-ROMGYVFFSA-N	473.445	2.728	50	50	JFGA	
CSc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccc(F)cc43)C3=C2CCCC3=O)s1	12371922	KWHLXUOOVOTJSA-HXUWFJFHSA-N	454.512	2.810	50	50	JFGA	
COc1cc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3ccc(O)c(OC)c3)c(C)nc2C)ccc1O	39749502	CPMAPHOCEOLSCT-JCAXBWHZSA-N	491.504	2.655	50	50	JFGA	
CSc1nc2c(c(=O)[nH]1)[C@@]1(C(=O)N(Cc3cccc(F)c3)c3ccccc31)C(C#N)=C(N)N2	12371871	ULKOGICXKSQQGY-QHCPKHFHSA-N	460.494	2.583	50	50	JFGA	
COC(=O)c1ccc(P(=O)(c2ccc(C(=O)OC)cc2)c2ccc(C(=O)OC)cc2)cc1	136545745	QECUTBRWVVPITM-UHFFFAOYSA-N	452.399	2.686	50	50	JFGA	
CC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239073202	GSSHMADOQRCHEI-MAZGIHILSA-N	512.198	2.994	50	50	JFGA	
COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)/C=C/c1ccccc1	2521175	IKFMXGNWAKPERX-AROWNJAOSA-N	493.541	2.743	50	50	JFGA	
O=C(NNC(=S)Nc1ccccc1)c1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1	3107536	LOSQMFMVFDXNEF-UHFFFAOYSA-N	464.576	2.949	50	50	JFGA	
O=C(N/N=C\c1ccc2c(c1)OCO2)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1	32573617	WSELNTPLNGUPIV-SWNXQHNESA-N	462.216	2.688	50	50	JFGA	
COc1cc2nc(O)c(C(=O)NC[C@H](Br)CBr)c(O)c2cc1OC	299738160	CSCIYNATWLNCEU-SSDOTTSWSA-N	464.110	2.551	50	50	JFGA	
Cn1nc(C(=O)N2CCCC[C@@H]2[C@H](CNC(=O)CCl)Cc2ccccc2)c2c1CCOC2	1875386113	JEJMOMNSVMCVRC-AZUAARDMSA-N	458.990	2.701	50	50	JFGA	
COc1cc(/C=C(\C#N)C(N)=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	2950109	FCKKXCYQLIHNRR-NTUHNPAUSA-N	498.298	2.768	50	50	JFGA	
CCOc1ccc(OCc2ccc(C(=O)NN[C@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1	8815645	VZXWMHCWJOOIGO-FQEVSTJZSA-N	493.472	2.522	50	50	JFGA	
CCCc1n[nH]c2c1[C@@H](c1cc(OCC)c(OC(=O)N3CCOCC3)c([N+](=O)[O-])c1)C(C#N)=C(N)O2	8856063	NVGYEHWLEPRMLJ-SFHVURJKSA-N	498.496	2.718	50	50	JFGA	
Cc1ccc(C)c(-c2cc(C(=O)NNC(=O)[C@@H]3CCN(C(C)C)C[C@H]3c3cnn(C)c3)n[nH]2)c1	849568993	QYMKOHFFNTUBGJ-CTNGQTDRSA-N	463.586	2.702	50	50	JFGA	
O=C(N/N=C/c1coc2ccccc2c1=O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	2520002	PZKFWUYVBANQRO-VULFUBBASA-N	460.490	2.944	50	50	JFGA	
COc1ccc2[nH]cc(CC(=O)NNC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)c2c1	915277852	DOSVUNJTYTWVBX-UHFFFAOYSA-N	481.512	2.938	50	50	JFGA	
Cc1cccc(C)c1NC(=O)CCCC(=O)[C@@H]1C/C(=N/NC(=O)CC#N)CC/C1=N/NC(=O)CC#N	102308869	KBHLMFJUCPEANI-CKNMDQRDSA-N	491.552	2.553	50	50	JFGA	
CCSc1nc2c(c(=O)[nH]1)[C@]1(C(=O)N(Cc3ccc(F)cc3)c3ccccc31)C(C#N)=C(N)N2	12412569	GPNVICUOCYKYLR-XMMPIXPASA-N	474.521	2.973	50	50	JFGA	
Cn1nc(C(=O)N2CCCC[C@H]2[C@H](CNC(=O)CCl)Cc2ccccc2)c2c1CCOC2	1875386114	JEJMOMNSVMCVRC-ICSRJNTNSA-N	458.990	2.701	50	50	JFGA	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSSCCC(=O)O)CC2)cc1C	1875388497	DHJIJYDTLGWQHU-UHFFFAOYSA-N	460.643	2.676	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2	25583872	HCMQFRYRUSVFQO-WYMPLXKRSA-N	489.550	2.918	50	50	JFGA	
Cc1cccc(-c2cccc(CNC(=O)NNc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)c2)c1	726851637	SRWJHSDRYGWPQD-UHFFFAOYSA-N	494.621	2.819	50	50	JFGA	
COc1ccc(OC)c(NC(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	16361222	RJIMFJNEKRMIMM-UHFFFAOYSA-N	496.973	2.611	50	50	JFGA	
O=C(NNC(=O)c1ccco1)c1ccc(Oc2ccc(C(=O)NNC(=O)c3ccco3)cc2)cc1	2850397	ROHLGRJDRLBNDN-UHFFFAOYSA-N	474.429	2.815	50	50	JFGA	
O=C(NNc1ccc(-n2ccnc2)nn1)C(=O)Nc1ccc2nc(-c3ccc(F)cc3)oc2c1	1875353426	RYISFFXQIOEBRT-UHFFFAOYSA-N	458.413	2.691	50	50	JFGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520208	UFDJYZQEGVJMRL-CVKSISIWSA-N	453.458	2.869	50	50	JFGA	
Cc1nn2c(=O)c3ccccc3[nH]c2c1/C=N/NC(=O)Cc1nc(O)c2c(C)c(C)sc2n1	2325716446	QIZLUXUXNNRWBR-NUGSKGIGSA-N	461.507	2.504	50	50	JFGA	
O=C(Cc1c(F)cccc1Cl)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	2857864	NZMLAGKHTCXJPT-UHFFFAOYSA-N	494.961	2.630	50	50	JFGA	
Cc1cc2c(c(=O)o1)[C@H](c1cc(Br)ccc1OC(=O)N1CCOCC1)C(C#N)=C(N)O2	717424	PQPYAWDRLSHTDB-QGZVFWFLSA-N	488.294	2.760	50	50	JFGA	
COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC	2832032	CBWNOSADRSBWPZ-ZHZULCJRSA-N	490.472	2.844	50	50	JFGA	
O=C(N[C@H](C(=O)N/N=C/c1coc2ccccc2c1=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1	9716189	IDXXFGRSJJJTEZ-RYIRVSIUSA-N	493.479	2.651	50	50	JFGA	
COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)ccc1OC(C)=O	19879077	RTLILLMDXVALFQ-AFUMVMLFSA-N	458.946	2.542	50	50	JFGA	
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239173939	OZADADBTGRACAL-HUXGKSLCSA-N	457.118	2.756	50	50	JFGA	
COc1ccc(C=NNC(=O)[C@@H](NC(=O)c2ccccc2)c2nnc(O)c3ccccc23)cc1	252680278	YJFXZNMVGDCIBC-QFIPXVFZSA-N	455.474	2.965	50	50	JFGA	
COC(=O)[C@@H](CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C	13430942	YYJNNBRJCNKRNJ-VXGBXAGGSA-N	468.594	2.500	50	50	JFGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2)cc1OC	2543827	IXKNAWVGKAZOBD-CCVNUDIWSA-N	479.464	2.942	50	50	JFGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(O)cc2O)cc1	2520205	BNIODTRFKLLXLR-AFUMVMLFSA-N	462.462	2.838	50	50	JFGA	
Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239403167	ROIGSQZNJHPUNL-YWALVYIISA-N	527.209	2.889	50	50	JFGA	
O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21	1211321	IVWOIJNRIPDKQD-XJKZQUQJSA-N	452.514	2.626	50	50	JFGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	38176129	YRWGDIURFLCWTJ-ZMOGYAJESA-N	461.434	2.950	50	50	JFGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1	2532036	HXZOYYMIYRYEGS-JFLMPSFJSA-N	461.474	2.803	50	50	JFGA	
CSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccc(F)cc43)C3=C2CCCC3=O)s1	12371923	KWHLXUOOVOTJSA-FQEVSTJZSA-N	454.512	2.810	50	50	JFGA	
O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br)c1ccc(Br)cc1	239412429	SRODBPYDOPUEGV-SLQSZJTJSA-N	458.102	2.746	50	50	JFGA	
O=C(NNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21)c1cccc(F)c1	111935735	MAOXMNDVVXNATF-ZJQTUCFNSA-N	490.528	2.832	50	50	JFGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)cc(OC)c1OC	1244397	YSDXTKROBMLTBF-OAQYLSRUSA-N	460.490	2.844	50	50	JFGA	
O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1	2886510	KAZXUXOHDJYOPI-UHFFFAOYSA-N	487.719	2.725	50	50	JFGA	
O=C(COc1ccc2c(c1)OCO2)NNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1	20457978	NKGREWIIURZNHY-UHFFFAOYSA-N	459.915	2.710	50	50	JFGA	
C[C@H]1CCC[C@@H](C(=O)O)N1C(=O)CCSSCCC(=O)N1[C@H](C)CCC[C@@H]1C(=O)O	36075092	YAFUBSHQRSFEPZ-GEEKYZPCSA-N	460.618	2.856	50	50	JFGA	
COc1ccc(N2C(N)=C(C#N)[C@H](c3ccc(NC(C)=O)cc3)C3=C2CCS3(=O)=O)cc1	12364354	JJXQBRLFSNYYLX-NRFANRHFSA-N	450.520	2.981	50	50	JFGA	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	252428326	YJKUFULJQHEEEM-QAKAVFCJSA-N	470.161	2.711	50	50	JFGA	
COc1ccc(/C(C)=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1	12343060	LVNJBHOTPDACFN-GRIZMQLISA-N	469.501	2.943	50	50	JFGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Br)cc3)c2[C@]12C(=O)N(CC(=O)O)c1ccccc12	970227	RCMBLIRYAYOMCH-JOCHJYFZSA-N	492.289	2.643	50	50	JFGA	
COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1O	8780673	DVHSADGWMFPRIG-WSDLNYQXSA-N	457.443	2.580	50	50	JFGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C	914829974	LQKJXSLYIGNWEO-SOKVYYICSA-N	486.528	2.754	50	50	JFGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1	239433286	XLVPOSFANWBCSX-IHXMYUSMSA-N	578.051	2.953	50	50	JFGA	
O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32)c1ccc(Br)cc1	239412427	SRODBPYDOPUEGV-NCPBCQDQSA-N	458.102	2.746	50	50	JFGA	
C#CCN1C(=O)C(=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21	245326942	NFCCWGNAZCBWMA-XMAMPMLTSA-N	492.491	2.687	50	50	JFGA	
COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cn1cnc([N+](=O)[O-])n1	25581769	CHHYAKQUPQNVAZ-ZVBGSRNCSA-N	459.260	2.770	50	50	JFGA	
CCOc1ccc(/C=N/NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC	2907302	RPDQHWBOZSMORE-PFRBSUFTSA-N	463.556	2.797	50	50	JFGA	
CCOc1ccc(/C=N/NC(=O)CCC(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC	4527774	IHDRXWSUURQEPM-RYQLWAFASA-N	470.526	2.882	50	50	JFGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2cc(Br)c(C)o2)S(C)(=O)=O)cc1	13520885	QCQFERNMXWDZJF-VURRPDKYSA-N	458.334	2.664	50	50	JFGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12	1420985	SMFHALFAXPDHSV-DEOSSOPVSA-N	461.861	2.705	50	50	JFGA	
COc1cc([C@H]2C(C#N)=C(SCC(N)=O)NC(C)=C2C(=O)OC(C)C)cc(OC)c1OC	19597435	OQOLJPNZVKEGAL-IBGZPJMESA-N	461.540	2.578	50	50	JFGA	
CC(C)(C)OC(=O)N1CCCC[C@H]1CCn1cc(C(=O)NN=c2cnc3ccccc3[nH]2)nn1	1875353140	KRMSISUUEGISKW-INIZCTEOSA-N	466.546	2.580	50	50	JFGA	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)cc1OCCN1CCOCC1	20259304	YAWFGJIIVAZKBR-XMHGGMMESA-N	465.506	2.723	50	50	JFGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(Cl)cc1	36006892	XUAGLOAGEHYBOB-LPYMAVHISA-N	499.818	2.559	50	50	JFGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)c2ccccc21	718601	GXTRSCZUKXZVAI-XMMPIXPASA-N	475.892	2.726	50	50	JFGA	
CC(C)(C)c1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)o2)cc1	20613848	WWARZLZYBQFBKY-UHFFFAOYSA-N	474.627	2.987	50	50	JFGA	
COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	239309779	HVRGUHFBXUFPPS-BMTCLBQJSA-N	459.134	2.986	50	50	JFGA	
CC(/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)=C\c1ccco1	13598095	PKFZDMKEUDYIIU-JCIZPVLLSA-N	495.399	2.554	50	50	JFGA	
COc1ccc(/C=N/NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	2907520	ACZTZCJROPTJPH-HZHRSRAPSA-N	468.491	2.949	50	50	JFGA	
CCCCCC(=O)N[C@H](NC(=S)NNC(=O)c1ccccc1O)C(Cl)(Cl)Cl	25575908	BWZTYTDAIOPPDK-CQSZACIVSA-N	455.795	2.894	50	50	JFGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1nn(Cc2cccc(Br)c2)cc1[N+](=O)[O-]	38173545	CITUJPCQBWLPEN-DNTJNYDQSA-N	489.242	2.980	50	50	JFGA	
O=C(Cn1nnc2ccccc21)N/N=C/c1cc(Br)cc(Br)c1O	1501019	MLGVORSTGCSRKV-CNHKJKLMSA-N	453.094	2.812	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)sc2c1CC[C@H](C)C2	38166421	WBUVYBKPBBDIDI-ZOCVZFIWSA-N	474.495	2.752	50	50	JFGA	
COc1cc(/C=N/NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(O)c1O	1875264470	HXKCDMYHADISGI-AFUMVMLFSA-N	483.546	2.999	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc(I)c1O	1226623	JAFMOVSDSPKDQA-UGNSCYDZSA-N	468.247	2.686	50	50	JFGA	
CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1ccccc1I	4329557	SGWKFSVICOIASV-SRZZPIQSSA-N	451.264	2.570	50	50	JFGA	
O=C(N/N=C/c1cc(I)c(O)c(I)c1)c1ccccn1	4017780	HYICCSZUDAOWRU-REZTVBANSA-N	493.042	2.760	50	50	JFGA	
COc1ccc(-c2cc(C(=O)NNC(=S)NC(=O)c3c(-c4ccccc4)noc3C)n[nH]2)cc1	9463204	ITHPJRLXRMOBAQ-UHFFFAOYSA-N	476.518	2.998	50	50	JFGA	
COc1ccccc1NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239046609	FTMTXESUGBVYCA-YFTGRYEESA-N	500.187	2.800	50	50	JFGA	
CC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239073205	GSSHMADOQRCHEI-PVGSKZQLSA-N	512.198	2.994	50	50	JFGA	
COc1ccc(OCC(=O)N/N=C(\C)C[C@@]2(O)C(=O)Nc3ccccc32)c(Br)c1	8575001	MLYVWWDIKCABPU-QOOAHNBZSA-N	462.300	2.559	50	50	JFGA	
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)OC3)c2ccccc21	12361937	JERLSOXGMGYZIZ-XMMPIXPASA-N	460.852	2.722	50	50	JFGA	biogenic
COc1ccc(C2=NO[C@H]3[C@H]2/C(=N/NC(=O)c2cc4cc(F)ccc4[nH]2)[C@H]2OC[C@H]3O2)cc1	824659926	NFOVOJOJPSUICL-ZPHOFEKTSA-N	450.426	2.576	50	50	JFGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Br)cc3)c2[C@@]12C(=O)N(CC(=O)O)c1ccccc12	970226	RCMBLIRYAYOMCH-QFIPXVFZSA-N	492.289	2.643	50	50	JFGA	
O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1ccccc1	238997250	ACOCMIJFRAERIM-QAKAVFCJSA-N	470.161	2.793	50	50	JFGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)OCc1ccccc1	239339122	LSHICCWRFGKHEP-ZZIDHEKVSA-N	471.145	2.508	50	50	JFGA	
CCCc1n[nH]c2c1[C@H](c1cc(OCC)c(OC(=O)N3CCOCC3)c([N+](=O)[O-])c1)C(C#N)=C(N)O2	8856064	NVGYEHWLEPRMLJ-GOSISDBHSA-N	498.496	2.718	50	50	JFGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C1\C(=O)Nc2ccccc21	1208910	FOMBOKHEWLKHHZ-UHFFFAOYSA-N	455.503	2.894	50	50	JFGA	
COc1cccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)c1OCc1ccccc1Cl	2541971	ZOLZULJNDKUGNH-YSURURNPSA-N	482.888	2.546	50	50	JFGA	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)NNC(=O)c1ccc2ccccc2c1	918013771	UTAVLAQDLZCADB-MRXNPFEDSA-N	459.506	2.890	50	50	JFGA	
COc1ccc(NC(=S)NNC(=O)c2cnn3c2N[C@H](C)C[C@H]3C(F)(F)F)c(OC)c1	2793723	KVWAGMMYBILCDI-OTYXRUKQSA-N	458.466	2.839	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1	2530501	VCFUCTKTTGMZOB-PCLIKHOPSA-N	481.530	2.733	50	50	JFGA	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)CNC(=O)c2ccc(OC)cc2)cc1	4302964	AIQYIAXZMJAGBS-RWPZCVJISA-N	475.501	2.941	50	50	JFGA	
COc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c(I)c1	1234693	NJXKWWCEHPGFIR-FRKPEAEDSA-N	461.237	2.799	50	50	JFGA	
O=C(N/N=C\c1ccccc1I)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1	8456101	JZCABUWLVDNIOH-WSVATBPTSA-N	465.207	2.801	50	50	JFGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2)cc1	4347389	NGADVDPUWAXYHM-RWPZCVJISA-N	491.500	2.812	50	50	JFGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C(C)C)c32)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1	8854873	NSELIJRRUDQFLZ-KRWDZBQOSA-N	498.496	2.889	50	50	JFGA	
C/C(=N\NC(=O)CCC(=O)Nc1ccc(I)cc1)c1ccc(O)cc1O	16663595	GRDYRFMMQABPSX-SRZZPIQSSA-N	467.263	2.962	50	50	JFGA	
COc1cc(/C=N\NC(=O)CCCCCC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O	35474590	ITBSASPLBJXOAF-WJVNUPORSA-N	456.499	2.666	50	50	JFGA	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239173940	OZADADBTGRACAL-KJKVDNPUSA-N	457.118	2.756	50	50	JFGA	
CCN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c2ccccc21	12412029	RDNLJHUZMVEQTB-XMMPIXPASA-N	474.521	2.973	50	50	JFGA	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239174523	QEEAIIYSYFFAIZ-ZZWKFIDSSA-N	457.118	2.756	50	50	JFGA	
COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NC[C@@H]4CCCO4)c3N2)cc1	20613832	DJKSIFPGPJSHJP-BHYGNILZSA-N	498.531	2.840	50	50	JFGA	
O=C(NN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)c1ccc(Cl)cc1	245242318	ZYYJIDIYDXXGHG-HKLHZYFVSA-N	476.552	2.763	50	50	JFGA	
Cc1ccc(NC(=O)CCC/C(CC(=O)c2ccc(Cl)cc2)=N\NC(=O)C(=O)NN)cc1C	102299861	ZATAJNGAFIIRPH-TURZUDJPSA-N	471.945	2.801	50	50	JFGA	
Cc1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	252427790	GDYYNPPSNRQWIC-UXTSJCJBSA-N	470.161	2.711	50	50	JFGA	
O=C(O)COc1ccccc1/C=N/NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	2942489	IEKLYFOFECVSGJ-MNXJUHOTSA-N	487.468	2.800	50	50	JFGA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)CCl)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491930	LFDSJZUWJKJWAH-GISGOQGQSA-N	480.985	2.688	50	50	JFGA	
COc1ccc(OCC(=O)N/N=C/c2ccc(OC)c([N+](=O)[O-])c2)c(I)c1	1234701	OVOXWAIJFCNNNG-DJKKODMXSA-N	485.234	2.746	50	50	JFGA	
O=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(COc2ccc(Br)cc2)o1	2791988	YULHDJXLYMUYNS-CQSZACIVSA-N	454.346	2.909	50	50	JFGA	
COc1ccc(NC(=S)N[C@H](NC(=O)CCl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	13865465	TWMHWKSQBWNAGL-JTQLQIEISA-N	450.131	2.941	50	50	JFGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)cc1OC	25782307	MMLFQLRSOWMBKN-QFIPXVFZSA-N	480.546	2.656	50	50	JFGA	
COc1ccccc1N(CC(=O)N/N=C/c1ccc(OC)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1	2903581	QFEZPATVVGHPIV-BUVRLJJBSA-N	498.517	2.958	50	50	JFGA	
C/C(=N/NC(=O)[C@@H](C)Cn1cc([N+](=O)[O-])cn1)c1ccc(OCc2ccc(C(=O)O)o2)cc1	8815650	WEBWPWIYVLOAAO-HYGVVEGASA-N	455.427	2.838	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(C(=O)OC)cc2)sc2c1CC[C@H](C)C2	2520184	DSSLGULVYSATIA-ZGUVFNMESA-N	471.535	2.925	50	50	JFGA	
Cc1ccccc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	252427789	GDYYNPPSNRQWIC-RJTBJPLASA-N	470.161	2.711	50	50	JFGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4)c32)c2ccccc21	717425	CKILHUHFPXJENI-QHCPKHFHSA-N	461.865	2.622	50	50	JFGA	
O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C/c1cc(Br)cc(Br)c1O	1877454	HMSXXUKKZWLXAX-AERZKKPOSA-N	499.115	2.526	50	50	JFGA	
CC(C)(C)[Si](OC1CCN(Cc2ccc(B(O)O)cc2)CC1)(c1ccccc1)c1ccccc1	230557456	QIGXTULPLMMVPU-UHFFFAOYSA-N	473.498	2.907	50	50	JFGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CSc2nc3ccccc3s2)c2ccccc21	2542320	SZUZCBFPZWQSKX-CLCOLTQESA-N	454.533	2.819	50	50	JFGA	
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c2ccccc21	12361947	OBSYNGDLTHYFLS-XMMPIXPASA-N	476.414	2.948	50	50	JFGA	biogenic
O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)OC1CCCCC1	230013957	DODBPXLKIGGSIZ-ORIIPUBOSA-N	463.166	2.640	50	50	JFGA	
CSc1nc2c(c(=O)[nH]1)[C@]1(C(=O)N(Cc3cccc(F)c3)c3ccccc31)C(C#N)=C(N)N2	12371872	ULKOGICXKSQQGY-HSZRJFAPSA-N	460.494	2.583	50	50	JFGA	
CCOc1cc(I)cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)c1O	973757	UESRUJVFSVRGGJ-UGNSCYDZSA-N	468.247	2.686	50	50	JFGA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C	914829972	LQKJXSLYIGNWEO-CBZJRKILSA-N	486.528	2.754	50	50	JFGA	
COc1cccc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)c1	2819780	UEIRVISRRIRTIA-QVGKIPNLSA-N	455.474	2.553	50	50	JFGA	
C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O	239125189	KBRHSLVEPANRHZ-NSAPBPOKSA-N	519.161	2.862	50	50	JFGA	
C[C@@H]1CCCCN1CCCCNC(=O)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1	916503846	HEUBCIFELAJTGA-HXUWFJFHSA-N	490.612	2.987	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])cc(I)c1O	1092733	QNYDWTJNGLNNED-DJKKODMXSA-N	485.234	2.833	50	50	JFGA	
Cn1nc(C(=O)NNC(=O)NCc2ccc(-c3ccc4c(c3)CCO4)cc2)c2ccccc2c1=O	747309616	MIHFUZXWJIBAGV-UHFFFAOYSA-N	469.501	2.680	50	50	JFGA	
O=C(COc1ccc(Br)cc1[N+](=O)[O-])N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	2819879	MOWZGDLJWYYMIP-NGYBGAFCSA-N	467.188	2.523	50	50	JFGA	
CCOc1ccc(OCc2ccc(C(=O)NN[C@@H]3CC(=O)N(c4cccc(C(=O)O)c4)C3=O)o2)cc1	18166607	VZXWMHCWJOOIGO-HXUWFJFHSA-N	493.472	2.522	50	50	JFGA	
O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C1/C(=O)N(CCc2ccccc2)c2ccccc21	22077491	IVWOIJNRIPDKQD-KICXXQQLSA-N	452.514	2.626	50	50	JFGA	
COc1cccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	239338930	LKXBETPEAKBTSM-LHRFKPOLSA-N	543.208	2.588	50	50	JFGA	
C/C(=N\NC(=O)c1nn(C)cc1I)c1cccc(NC(=O)C(C)C)c1	681605	MPQRHWQVSHXBIH-RGVLZGJSSA-N	453.284	2.773	50	50	JFGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)[C@@H]1COc2ccccc2O1	16309856	DOAFGYGSJJCUQJ-ZDUSSCGKSA-N	481.100	2.824	50	50	JFGA	
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SC[C@@H](O)CCl)n2Cc1ccccc1	13230547	UBDACQFWILOGPG-SFHVURJKSA-N	470.982	2.685	50	50	JFGA	
CCCCCC(=O)N[C@@H](NC(=S)NNC(=O)c1ccccc1O)C(Cl)(Cl)Cl	25575901	BWZTYTDAIOPPDK-AWEZNQCLSA-N	455.795	2.894	50	50	JFGA	
COc1ccc(N(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1	2900842	RGSNZMFVCYVBQY-HZHRSRAPSA-N	468.491	2.949	50	50	JFGA	
CSc1nc2c(c(=O)[nH]1)[C@@]1(C(=O)N(Cc3ccccc3F)c3ccccc31)C(C#N)=C(N)N2	12371875	FBWQPTTVRISVFV-QHCPKHFHSA-N	460.494	2.583	50	50	JFGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1	38166135	VKGRKJZUKPUKBQ-ZMOGYAJESA-N	461.434	2.950	50	50	JFGA	
CCc1c(C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)csc1C	2853317	ZTEXLFKMBLKACY-UHFFFAOYSA-N	476.609	2.841	50	50	JFGA	
CN(C(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)C1CCCCC1	239433729	YJMSSGMPNZCKDR-QAKAVFCJSA-N	476.209	2.555	50	50	JFGA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)CCl)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253534591	LFDSJZUWJKJWAH-VXKYXQPUSA-N	480.985	2.688	50	50	JFGA	
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N/N=C/c1cc2c(cc1Br)OCO2	719726	MQPTXODTNJWZBM-LSFURLLWSA-N	488.319	2.990	50	50	JFGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)cc(OC)c1OC	1244396	YSDXTKROBMLTBF-NRFANRHFSA-N	460.490	2.844	50	50	JFGA	
COc1ccc(Br)cc1/C=N/NC(=O)c1nn(C)cc1I	675780	VFVPTTRDZUHEHG-OMCISZLKSA-N	463.073	2.560	50	50	JFGA	
Cc1cccc(C)c1NC(=O)CCCC(=O)[C@H]1C/C(=N/NC(=O)CC#N)CC/C1=N/NC(=O)CC#N	102308866	KBHLMFJUCPEANI-PDLRRFROSA-N	491.552	2.553	50	50	JFGA	
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)[C@@H]1c1cc(OC)c(OC)c(OC)c1	12418603	DFIGFZCHSQOSSO-IBGZPJMESA-N	497.479	2.749	50	50	JFGA	
Cc1nc2ccccn2c1C(=O)NNC(=O)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1	916461004	WASZXQFCLBDBLP-KRWDZBQOSA-N	488.470	2.969	50	50	JFGA	
COc1ccc(C2=NO[C@H]3[C@H]4CO[C@@H](O4)/C(=N\NC(=O)c4cc5cc(F)ccc5[nH]4)[C@H]23)cc1	824659918	NFOVOJOJPSUICL-FEGGMFAXSA-N	450.426	2.576	50	50	JFGA	
Cc1cc(NC(=O)NNC(=O)[C@@H]2Cc3ccccc3CN2Cc2ccccc2)cc(C(N)=O)c1	1476623339	NMTHKIDVTLGBFH-QHCPKHFHSA-N	457.534	2.874	50	50	JFGA	
COC(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C	13430938	YYJNNBRJCNKRNJ-RYUDHWBXSA-N	468.594	2.500	50	50	JFGA	in-vitro
COc1ccc(C=NNC(=O)[C@@H](NC(=O)c2ccccc2)c2nnc(O)c3ccccc23)c(OC)c1	252680059	VCEHAQAFSQINMT-QHCPKHFHSA-N	485.500	2.974	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)c(OCC)c2)sc2c1CCCC2	4360151	NHPJKAHIJOLJKI-FSJBWODESA-N	459.524	2.997	50	50	JFGA	
CCOc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2ccc(C)cc2)cc1	55190213	MEAZDCFEBDIUBK-UHFFFAOYSA-N	458.584	2.787	50	50	JFGA	
CCCc1n[nH]c2c1[C@@H](c1ccc(OC(=O)N3CCOCC3)c(OCC)c1)C(C#N)=C(N)O2	1025879	KPHAMHQQQHBUHX-IBGZPJMESA-N	453.499	2.810	50	50	JFGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c2ccccc21	12361973	KLKAQLZKSLFNRX-VWLOTQADSA-N	484.516	2.587	50	50	JFGA	
COc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1I	1076317	VJPSCSZLXWMOTC-UHFFFAOYSA-N	481.290	2.969	50	50	JFGA	
CCOC(=O)CS[C@@]1(c2ccc(OC)cc2)OC(/N=C/N(C)C)=C(C#N)C1=C(C#N)C#N	1775938165	VAZOFADUSPQMPD-MNVTYAKESA-N	451.508	2.843	50	50	JFGA	
CCCc1[nH]nc2c1[C@@H](c1ccc(OCCN3CCOCC3)c(OCC)c1)C(C#N)=C(N)O2	20406590	QXSLTOSDWUZJLP-NRFANRHFSA-N	453.543	2.690	50	50	JFGA	
O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1ccccc1	238997251	ACOCMIJFRAERIM-ZZIDHEKVSA-N	470.161	2.793	50	50	JFGA	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc(O)c(Br)cc1Br	16677676	HVRYBWKLMSOMQF-UFWLIYBHSA-N	481.144	2.897	50	50	JFGA	
C=CC(=O)NCc1ccc(C(=O)NNC(=O)[C@H]2Cc3ccccc3CN2Cc2ccccc2)cc1	215833374	NVWCCMVQHVPOPJ-RUZDIDTESA-N	468.557	2.877	50	50	JFGA	
O=C(NNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12)c1cccc(F)c1	230086343	MAOXMNDVVXNATF-MTSAVCEVSA-N	490.528	2.832	50	50	JFGA	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	245266145	ISHCKAGUDSDJBO-KJKVDNPUSA-N	457.118	2.756	50	50	JFGA	
C[C@H](C(=O)NNc1nnc(-c2ccccc2)n1-c1ccccc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	252457226	OPEKDLVGVYXKFV-NSISKUIASA-N	456.506	2.717	50	50	JFGA	
Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	251059900	JFYMANOWUKMNNF-ZZIDHEKVSA-N	470.161	2.711	50	50	JFGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1OC	3145742	GSGVHJIIRKMQJK-JFLMPSFJSA-N	461.474	2.803	50	50	JFGA	
COc1cccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	239338931	LKXBETPEAKBTSM-YOOVBDOLSA-N	543.208	2.588	50	50	JFGA	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)NNC(=O)c1ccc2ccccc2c1	918013770	UTAVLAQDLZCADB-INIZCTEOSA-N	459.506	2.890	50	50	JFGA	
Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239403164	ROIGSQZNJHPUNL-DJQNJWNESA-N	527.209	2.889	50	50	JFGA	
Cn1cc(I)c(C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)n1	1117556	KZCMQTCCTZUHQE-UHFFFAOYSA-N	469.230	2.675	50	50	JFGA	
O=C(N/N=C/c1cc(Br)cc(I)c1O)[C@H](O)c1ccccc1	1215970	RIQMAEJWSXOWLD-GHIJENOOSA-N	475.080	2.943	50	50	JFGA	
CCOC(=O)CS[C@]1(c2ccc(OC)cc2)OC(/N=C/N(C)C)=C(C#N)C1=C(C#N)C#N	1775938166	VAZOFADUSPQMPD-RVWJGDDESA-N	451.508	2.843	50	50	JFGA	
CCOc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc1	2553781	TZLBCDIHEUUIBQ-SRZZPIQSSA-N	451.264	2.570	50	50	JFGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc(OC)c1OC	4230341	PMTXPQZWVBCYNO-CVKSISIWSA-N	482.537	2.864	50	50	JFGA	
Cc1cc(C)nc(NNC(=O)c2nnn([C@@H]3CCN(C(=O)OC(C)(C)C)C3)c2C(F)F)n1	1875353549	XJEUUOJFJCSCGD-GFCCVEGCSA-N	452.466	2.561	50	50	JFGA	
O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1	223211652	SDUDZBCEHIZMFZ-UHFFFAOYSA-N	467.209	2.739	50	50	JFGA	
COC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239254638	YOAHMGOTCOOKFH-VKUPVEMESA-N	528.197	2.578	50	50	JFGA	
O=C(N/N=C/C=N/NC(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O	2897937	UPPGJEJITYOIMU-OGBZJDJUSA-N	484.104	2.754	50	50	JFGA	
C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O	239125188	KBRHSLVEPANRHZ-FCHWROMDSA-N	519.161	2.862	50	50	JFGA	
COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	239309785	HVRGUHFBXUFPPS-UPOJRHOVSA-N	459.134	2.986	50	50	JFGA	
C[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NN[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)c2N1	239090950	HMPQLBRRXYKDHY-PZPSRYQVSA-N	486.454	2.910	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(C)cc1	2541986	PSPABRPJXPKWAE-BRJLIKDPSA-N	476.497	2.591	50	50	JFGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@H](C)Oc2ccc3c(c2)OCO3)sc2c1CCCC2	20312175	GBAFVXBQORQHHZ-NSHDSACASA-N	477.564	2.927	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCCO3)sc2c1CCCC2	25584122	BOMPEYHPRZOMDY-FSJBWODESA-N	457.508	2.664	50	50	JFGA	
O=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]	2853203	IAHPBPAEUUYYTR-UHFFFAOYSA-N	450.476	2.976	50	50	JFGA	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1	4282649	AHXZDJSYZPDEJW-AFUMVMLFSA-N	469.494	2.782	50	50	JFGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21	13564209	NLLPDNFNEOAMSE-UHFFFAOYSA-N	498.087	2.971	50	50	JFGA	
COc1cccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c1O	19840359	AIPRPVPORLDDEX-GXHLCREISA-N	464.232	2.673	50	50	JFGA	
Cn1nc(C(=O)N2CCCC[C@@H]2[C@@H](CNC(=O)CCl)Cc2ccccc2)c2c1CCOC2	1875386116	JEJMOMNSVMCVRC-UYAOXDASSA-N	458.990	2.701	50	50	JFGA	
COc1ccc(C(=O)N/N=C2\C(=O)N(CN3CCCC3)c3ccc(Br)cc32)cc1	100339024	KHHVOJCYUAFSPB-NMWGTECJSA-N	457.328	2.992	50	50	JFGA	
COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC(C)=O	19892792	JNAWGOWLOZMFPV-VULFUBBASA-N	488.972	2.550	50	50	JFGA	
COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239038459	DFSICQVPFWZDFN-PSWKNJSVSA-N	543.208	2.589	50	50	JFGA	
O=C(N/N=C/c1cc(I)cc(I)c1O)c1cccnc1	8984706	BUEAFBMRHDTYOX-REZTVBANSA-N	493.042	2.760	50	50	JFGA	
COc1cc([C@@H]2C(C#N)=C(SCC(N)=O)NC(C)=C2C(=O)OC(C)C)cc(OC)c1OC	2863410	OQOLJPNZVKEGAL-LJQANCHMSA-N	461.540	2.578	50	50	JFGA	
CCN1C(=O)[C@]2(C(C#N)=C(N)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c2ccccc21	12412027	RDNLJHUZMVEQTB-DEOSSOPVSA-N	474.521	2.973	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(C(=O)OC)cc2)sc2c1CCCC2	25584020	MHRLDCHYDSDFCB-FSJBWODESA-N	457.508	2.679	50	50	JFGA	
C/C(=N\NC(=O)CCN(C)C)c1ccc2c(c1)c1cc(/C(C)=N/NC(=O)CCN(C)C)ccc1n2C	1875301731	RJIYKDNKYXGKQS-UOSOPFLXSA-N	491.640	2.915	50	50	JFGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1	4282559	MBFUJHLWITUKRH-VULFUBBASA-N	474.473	2.800	50	50	JFGA	
COc1ccc(/C(C)=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1	12343061	LVNJBHOTPDACFN-JPJGIZCJSA-N	469.501	2.943	50	50	JFGA	
CCCOc1ccc(C(=O)NNC(=S)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)cc1	20562917	KIKWPNPPLPMVSI-UHFFFAOYSA-N	478.596	2.965	50	50	JFGA	
C[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NN[C@@H]3CC(=O)N(c4cccc5ccccc45)C3=O)c2N1	2781694	HMPQLBRRXYKDHY-NJAPINKUSA-N	486.454	2.910	50	50	JFGA	
COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl	3130723	FXRBLGBTAHPOAY-SNVBAGLBSA-N	450.131	2.941	50	50	JFGA	
O=C(N/N=C/c1cc(Br)cc(I)c1O)[C@@H](O)c1ccccc1	1215967	RIQMAEJWSXOWLD-PVJNQWLSSA-N	475.080	2.943	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)sc2c1CC[C@H](C)C2	2520375	SDGPHZICSZLFDU-XIXVAHAYSA-N	480.546	2.980	50	50	JFGA	
CCNC(=S)NNC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1-c1ccccc1	2699860	IHEADWOSCQUMDZ-UHFFFAOYSA-N	472.596	2.559	50	50	JFGA	
O=C(NNC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)N[C@H]1CCS(=O)(=O)C1	919888554	FWGXZEXFZZUUNH-DNKLCNGGSA-N	476.558	2.853	50	50	JFGA	
Cn1c(=O)c2c(nc(Oc3cccc(/C=C(\C#N)c4nc5ccccc5[nH]4)c3)n2C)n(C)c1=O	15659015	LLAPPFVRCGDZFN-RVDMUPIBSA-N	453.462	2.703	50	50	JFGA	
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2520085	RJROLHUSQNYXMF-ZVHZXABRSA-N	471.922	2.988	50	50	JFGA	
COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(C)cc1	2506443	RPPFUMLMUMWBED-CVKSISIWSA-N	495.557	2.960	50	50	JFGA	
COc1cccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1O	2901167	YMIVMEKFIXWLMJ-BUVRLJJBSA-N	453.520	2.742	50	50	JFGA	
COc1cc(/C=C(\C#N)C(N)=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	15746238	LACKSQICQUNXPJ-IZZDOVSWSA-N	482.268	2.526	50	50	JFGA	
Cc1ccc2cc(/C=N/NC(=O)C(=O)Nc3ccccc3C(=O)N3CCOCC3)c(Cl)nc2c1	4210151	BSJOVKMNUPCPKT-VULFUBBASA-N	479.924	2.758	50	50	JFGA	
O=C(CNC(=O)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O	22018807	SNUSMZYYTPKYMG-DNTJNYDQSA-N	455.106	2.797	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)sc2c1CC[C@@H](C)C2	38166420	WBUVYBKPBBDIDI-WMJRALALSA-N	474.495	2.752	50	50	JFGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c(C(=O)O)c1OC	2869700	HJXQULZMIDINOM-SSDVNMTOSA-N	455.496	2.534	50	50	JFGA	
COC(=O)COc1cc(Br)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC	1145319	SHQKAPGEJVWESX-GOSISDBHSA-N	463.284	2.824	50	50	JFGA	
COc1ccc(/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC	4017637	SGUXLEOBVFPWFA-RYQLWAFASA-N	470.526	2.882	50	50	JFGA	
COC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239254635	YOAHMGOTCOOKFH-HFXKKSDGSA-N	528.197	2.578	50	50	JFGA	
Cn1nc(C(=O)N2CCCC[C@H]2[C@@H](CNC(=O)CCl)Cc2ccccc2)c2c1CCOC2	1875386115	JEJMOMNSVMCVRC-QUCCMNQESA-N	458.990	2.701	50	50	JFGA	
Cc1cc(Cl)ccc1NC(=O)/C(Cc1nc2ccccc2[nH]c1=O)=N\NC(=O)C[n+]1ccccc1	5399890	YNWGRRCRLFPCSP-UHFFFAOYSA-O	489.943	2.526	50	50	JFGA	
COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)Nc2c(C)cc([N+](=O)[O-])cc21	15018498	JEVDSGNLZQIKGV-UHFFFAOYSA-N	463.244	2.526	50	50	JFGA	
COc1c(Br)cc(Br)cc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N	16675943	VNDGHASCMBUQGW-ONNFQVAWSA-N	467.121	2.927	50	50	JFGA	
COc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCN(C)CC2)c2cc(C)cc(C)c2)cc1OC	22023143	HKRBJBHWAXFGGY-UHFFFAOYSA-N	488.610	2.714	50	50	JFGA	
COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCCN3CCOCC3)c(OC)c2)c(OC)c1	15880042	YBSZDQVQSMZEOB-XMHGGMMESA-N	467.522	2.969	50	50	JFGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4)c32)c2ccccc21	717426	CKILHUHFPXJENI-HSZRJFAPSA-N	461.865	2.622	50	50	JFGA	
O=C(NNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1)c1nnc(O)c2ccccc12	919691903	DUPVWJCYSFOMQL-QGZVFWFLSA-N	479.496	2.721	50	50	JFGA	
COc1cc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)ccc1O	2902752	BCDOJZXOQOHOTI-BUVRLJJBSA-N	453.520	2.742	50	50	JFGA	
COc1ccc(/C=C(/C#N)C(=O)Nc2ccc3c(c2)OCO3)cc1OCCN1CCOCC1	20568917	DSGYAXWENYABFH-PDGQHHTCSA-N	451.479	2.681	50	50	JFGA	
CCN(C)C(=O)c1cccc(C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c1	729307996	AKTWGKWZGBKGBE-UHFFFAOYSA-N	483.532	2.555	50	50	JFGA	
CCOC(=O)C1=C(C(Br)Br)NC(=O)N[C@H]1c1ccc2c(c1)OCO2	4342635	LORGFWCAZJODDC-NSHDSACASA-N	462.094	2.702	50	50	JFGA	
O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]	2870490	MMHADXPULGXTEH-UHFFFAOYSA-N	487.719	2.725	50	50	JFGA	
O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	8680742	KHUBWTYTOXSIPC-SJVSIACESA-N	462.418	2.633	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2	25584061	NEZMOBSKXVTKGC-UFFVCSGVSA-N	460.468	2.506	50	50	JFGA	
CCOC(=O)C1=C(C)N(c2nonc2NC(C)=O)C(N)=C(C#N)[C@@H]1c1c(F)cccc1Cl	1086590	NUZNTLPVLNWKFW-HNNXBMFYSA-N	460.853	2.955	50	50	JFGA	
Cc1ccc2c(c1)C[C@H](C(=O)NCc1cccc(-n3cc(CNC(=O)CCl)nn3)c1)S2	1875386219	LHCQTIWJWQREQS-HXUWFJFHSA-N	455.971	2.764	50	50	JFGA	
COc1cc(C=O)c(B(O)O)cc1OCc1csc(-c2cc(Br)ccc2OC)n1	2325854213	SCTMSQYVBYFGCJ-UHFFFAOYSA-N	478.129	2.661	50	50	JFGA	
CC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239073204	GSSHMADOQRCHEI-ONFLLPKCSA-N	512.198	2.994	50	50	JFGA	
O=C(N[C@@H](C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O)c1nnc(O)c2ccccc12)c1ccccc1	252678944	HWFDYCQGIDMMKF-OAQYLSRUSA-N	486.444	2.571	50	50	JFGA	
O=C(NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1)c1nnc(O)c2ccccc12	919691901	DUPVWJCYSFOMQL-KRWDZBQOSA-N	479.496	2.721	50	50	JFGA	
C[C@H]1CCCCN1CCCCNC(=O)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1	916503844	HEUBCIFELAJTGA-FQEVSTJZSA-N	490.612	2.987	50	50	JFGA	
COc1ccc(CCNC(=S)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1OC	2856211	RGCJAAGNSMZUCB-UHFFFAOYSA-N	465.575	2.678	50	50	JFGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OC)c(OC)c1	2552989	NNONBFYTXWGUHY-WYMPLXKRSA-N	476.327	2.911	50	50	JFGA	
Cn1cc(Br)cc1C(=O)NNS(=O)(=O)c1cnc(-c2ccc(F)cc2)s1	2325879278	PFBZSMODDRUSPQ-UHFFFAOYSA-N	459.322	2.674	50	50	JFGA	
O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc(O)c(Br)cc1Br	32614488	HVRYBWKLMSOMQF-RIEMTZOFSA-N	481.144	2.897	50	50	JFGA	
CC(=N/NC(=O)C[N+](C)(C)C)/C(=N/Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C	38175541	QZPZCYGCWUOQIK-UHFFFAOYSA-O	468.538	2.817	50	50	JFGA	
C=CCOc1ccc(/C=N/NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OC	2907320	FAUSCAMJBUJAPD-LGVXEURYSA-N	461.540	2.573	50	50	JFGA	
COc1ccccc1NC(=O)[C@H](C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239046607	FTMTXESUGBVYCA-RCPMSJRHSA-N	500.187	2.800	50	50	JFGA	
COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239038458	DFSICQVPFWZDFN-DJQNJWNESA-N	543.208	2.589	50	50	JFGA	
Cc1ccccc1NC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	252427788	GDYYNPPSNRQWIC-CPWZOYSTSA-N	470.161	2.711	50	50	JFGA	
COC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239254637	YOAHMGOTCOOKFH-RKXSCGEPSA-N	528.197	2.578	50	50	JFGA	
CS(=O)(=O)N(CC(=O)N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1Br	2975312	MUSDEDVACZCOKB-UFFVCSGVSA-N	498.424	2.860	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(OC)ccc2O)sc2c1CC[C@@H](C)C2	4230120	RHDBYWOCEUBWLH-MIDUAYCOSA-N	459.524	2.853	50	50	JFGA	
COc1ccc(/C=N/NC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1CN1CCOCC1	12648957	ICDKIJLELMVKPT-AFUMVMLFSA-N	451.527	2.746	50	50	JFGA	
O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccccc1	239339130	LSXCXWSRXHPUFM-HPKFOSBRSA-N	513.182	2.581	50	50	JFGA	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239174522	QEEAIIYSYFFAIZ-OEXQXWKBSA-N	457.118	2.756	50	50	JFGA	
C/C(N)=C(\C#N)C(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1	254438764	DYJCZMIONGJTBM-SZHPBNPOSA-N	459.568	2.758	50	50	JFGA	
CCOc1cc(I)cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c1O	973759	UESRUJVFSVRGGJ-FCASDWRQSA-N	468.247	2.686	50	50	JFGA	
CC(C)(C)OC(=O)N1CCCC[C@@H]1CCn1cc(C(=O)NN=c2cnc3ccccc3[nH]2)nn1	1875353141	KRMSISUUEGISKW-MRXNPFEDSA-N	466.546	2.580	50	50	JFGA	
C[C@@H]1CCC[C@@H](C(=O)O)N1C(=O)CCSSCCC(=O)N1[C@H](C)CCC[C@@H]1C(=O)O	8680737	YAFUBSHQRSFEPZ-FPCVCCKLSA-N	460.618	2.856	50	50	JFGA	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239173942	OZADADBTGRACAL-UQPQVDFHSA-N	457.118	2.756	50	50	JFGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2OC)cc1	2532083	RECGQIVHWWAXJE-CCVNUDIWSA-N	479.464	2.942	50	50	JFGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	2819881	UNHDJFMXVJCIBS-FRPIRNKASA-N	474.429	2.950	50	50	JFGA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](OC(=O)CCl)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491935	LFDSJZUWJKJWAH-JFSZOEGQSA-N	480.985	2.688	50	50	JFGA	
Cc1cccc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	251059897	JFYMANOWUKMNNF-YTKNBERCSA-N	470.161	2.711	50	50	JFGA	
CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O	252611783	INSXQZZQIZXYOJ-KRWDZBQOSA-N	463.288	2.968	50	50	JFGA	
NS(=O)(=O)c1ccc(NC(=S)NNC(=O)C2c3ccccc3Oc3ccccc32)cc1	2856785	MEDPMYKKZANMKP-UHFFFAOYSA-N	454.533	2.589	50	50	JFGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)c2ccccc21	718602	GXTRSCZUKXZVAI-DEOSSOPVSA-N	475.892	2.726	50	50	JFGA	
Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccccc1OCc1ccc(Br)cc1	2541987	KUCWKWXIPWPPPA-AUEPDCJTSA-N	497.313	2.646	50	50	JFGA	
COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	4261337	HVAQOLIGUNWAQE-MFKUBSTISA-N	450.495	2.625	50	50	JFGA	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239174521	QEEAIIYSYFFAIZ-JOJVEKOVSA-N	457.118	2.756	50	50	JFGA	
O=C(CC(=O)N/N=C/c1cc(Br)ccc1O)N/N=C/c1cc(Br)ccc1O	1880483	BQEPZHUKOIMUBP-IYJUZEOBSA-N	498.131	2.613	50	50	JFGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c2ccccc21	12361950	OBSYNGDLTHYFLS-DEOSSOPVSA-N	476.414	2.948	50	50	JFGA	biogenic
Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1	8691360	NJTXWEXWMZTBIE-QFIPXVFZSA-N	451.523	2.965	50	50	JFGA	
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	2521655	XLJZRWJCWXVVKD-ZVHZXABRSA-N	471.922	2.988	50	50	JFGA	
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c2ccccc21	12361975	KLKAQLZKSLFNRX-RUZDIDTESA-N	484.516	2.587	50	50	JFGA	
Cc1cc(C)n(Cc2ccc(C(=O)NNC(=O)[C@H](C)Cn3nc(C)c(Br)c3C)o2)n1	2785696	DTJOZVXPEXZAHC-LLVKDONJSA-N	477.363	2.814	50	50	JFGA	
C[N+](C)(C)CC(=O)NNC(=O)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1	25574388	VWUXVXJEHJJDCK-WOJGMQOQSA-O	450.346	2.618	50	50	JFGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OC1CCCCC1	239038624	DODBPXLKIGGSIZ-NCPBCQDQSA-N	463.166	2.640	50	50	JFGA	
COc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc(NC(C)=O)cc3)C3=C2CCS3(=O)=O)cc1	12364352	JJXQBRLFSNYYLX-OAQYLSRUSA-N	450.520	2.981	50	50	JFGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	1230361	FWDARGXQGQGUCK-UHFFFAOYSA-N	471.285	2.597	50	50	JFGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccccc1F	9357009	PRGBUBLFNJLVET-WOJBJXKFSA-N	469.494	2.944	50	50	JFGA	
CC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239073203	GSSHMADOQRCHEI-ONCRPUSPSA-N	512.198	2.994	50	50	JFGA	
C[C@H]1CCC[C@H](C(=O)O)N1C(=O)CCSSCCC(=O)N1[C@H](C)CCC[C@@H]1C(=O)O	8680736	YAFUBSHQRSFEPZ-QKPAOTATSA-N	460.618	2.856	50	50	JFGA	
CSCCOC(=O)COc1ccc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)cc1	16248648	LKJSXTQUUUTFLE-PCLIKHOPSA-N	471.579	2.568	50	50	JFGA	
Cc1cccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)Nc3ccccc3C)c3ccccc32)c1	25558411	ZGBSJNVNPFFQAG-FAJYDZGRSA-N	469.501	2.748	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccccc1Cl	2541981	WRPGRUXVKMEEFU-OPEKNORGSA-N	496.915	2.936	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)c(OC)c2)sc2c1CC[C@H](C)C2	2520262	PEZXPNOEWMOVEL-LITAXMHPSA-N	459.524	2.853	50	50	JFGA	
CCN(CC)c1ccc(C=NNC(=O)COCC(=O)NN=Cc2ccc(N(CC)CC)cc2)cc1	13563547	NDPPMYMXCUGAMS-UHFFFAOYSA-N	480.613	2.996	50	50	JFGA	
CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239433754	YKLGDWIPUNLGKX-JNWWKETESA-N	456.134	2.927	50	50	JFGA	
O=c1nc2n(CCN(CCCl)CCCl)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1	95535896	KSRJONBKCDSOFR-UHFFFAOYSA-N	451.141	2.671	50	50	JFGA	
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	2542452	IMYKVDYCYXFVEW-ZVHZXABRSA-N	471.922	2.988	50	50	JFGA	
O=C(CN1C(=O)S/C(=C\c2ccc(Br)cc2)C1=O)NNC(=O)c1ccccc1O	1237679	OAWLVJFBRIPOQR-DHDCSXOGSA-N	476.308	2.652	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccccc1C	2541993	WVIZPWUQOPWPGU-BRJLIKDPSA-N	476.497	2.591	50	50	JFGA	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-]	2898366	FTXDWPWWANNCPL-HZHRSRAPSA-N	452.492	2.936	50	50	JFGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccc(OC)cc1	9057249	NWEUIWXQYCJPKC-FSJBWODESA-N	469.523	2.679	50	50	JFGA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1	214942738	MFDKEYFIJHZKTQ-UHFFFAOYSA-N	487.502	2.908	50	50	JFGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)[C@@]2(C)CC2(Cl)Cl)c2cc(Br)ccc21	20167670	IYKODLOEHVCRJB-RDPIHGLISA-N	477.142	2.763	50	50	JFGA	
Cc1cc(I)ccc1NCc1nnc(SCC(=O)NN)n1-c1ccccc1	34925087	MCBAMMANPHUXAZ-UHFFFAOYSA-N	494.362	2.874	50	50	JFGA	
CCOC(=O)C1=C(C(Br)Br)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2	4342634	LORGFWCAZJODDC-LLVKDONJSA-N	462.094	2.702	50	50	JFGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12	1420986	SMFHALFAXPDHSV-XMMPIXPASA-N	461.861	2.705	50	50	JFGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(OC)cc2)=C(C#N)[C@H]1c1ccccc1F	9110431	PRGBUBLFNJLVET-UXHICEINSA-N	469.494	2.944	50	50	JFGA	
CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@]21C(=O)N(CC(=O)NC(C)(C)C)c2ccccc21	12413806	VKUUOESXBPSCDG-VWLOTQADSA-N	494.573	2.867	50	50	JFGA	
O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1ccccc1	229977402	ACOCMIJFRAERIM-YTKNBERCSA-N	470.161	2.793	50	50	JFGA	
COc1cc(OC)c(NC(=O)NNC(=O)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl	2156219	YMLSRTFYELQGBU-UHFFFAOYSA-N	472.241	2.710	50	50	JFGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccccc2Br)S(C)(=O)=O)cc1	2969342	FOOWYQNIEMEYDL-HMHKGCENSA-N	454.346	2.763	50	50	JFGA	
Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1	1800487	NJTXWEXWMZTBIE-JOCHJYFZSA-N	451.523	2.965	50	50	JFGA	
COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(I)cc2)ccc1O	2896696	NIMGJZUMWZTFRP-RGVLZGJSSA-N	467.263	2.874	50	50	JFGA	biogenic
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(F)cc1	2900306	JIVJNOHXXSKWSA-CVKSISIWSA-N	483.521	2.938	50	50	JFGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1	2542495	MNPSCWXEAMIHFF-PCLIKHOPSA-N	481.530	2.733	50	50	JFGA	
Cc1ccc(S(=O)(=O)N(C)N(C(=O)c2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1	1192726	HGLCRHRKSJJNOX-UHFFFAOYSA-N	469.544	2.822	50	50	JFGA	
COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)c1O	35338674	RGAOAFKLKHMWNC-KEBDBYFISA-N	465.260	2.941	50	50	JFGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)OC1CCCCC1	239038623	DODBPXLKIGGSIZ-DKJTXKKOSA-N	463.166	2.640	50	50	JFGA	
Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239403166	ROIGSQZNJHPUNL-VTAJJLHNSA-N	527.209	2.889	50	50	JFGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1	12376889	SZISTHDSUJAARL-QFIPXVFZSA-N	451.490	2.959	50	50	JFGA	
COc1cc(/C(C)=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(C)cc1	25783396	UPLXMXFVFQHJAI-AFUMVMLFSA-N	476.497	2.591	50	50	JFGA	
Cc1nn(-c2ccccc2)c2sc(C(=O)NNC(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)cc12	857738502	CCHJQCWMDMLTOF-LFPIHBKWSA-N	494.577	2.657	50	50	JFGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)ccc1O	4360246	ZHJDTRAFFOTSMA-MFKUBSTISA-N	452.511	2.942	50	50	JFGA	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	245266149	ISHCKAGUDSDJBO-UQPQVDFHSA-N	457.118	2.756	50	50	JFGA	
O=C(N[C@H](C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O)c1nnc(O)c2ccccc12)c1ccccc1	252678943	HWFDYCQGIDMMKF-NRFANRHFSA-N	486.444	2.571	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(OC)c(OC)cc2OC)sc2c1CCCC2	25584014	QBZKWQDYDYXMEQ-WYMPLXKRSA-N	489.550	2.918	50	50	JFGA	
COC(=O)c1c(NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCC2	20228269	UMHUZIXCGUQCOP-UHFFFAOYSA-N	465.553	2.681	50	50	JFGA	
COC(=O)COc1cc(Br)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC	1145317	SHQKAPGEJVWESX-SFHVURJKSA-N	463.284	2.824	50	50	JFGA	
COc1ccc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1	13785430	YJFXZNMVGDCIBC-QVGKIPNLSA-N	455.474	2.553	50	50	JFGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc(OC)c1OC	4261185	BMDBWUDTBBAGMG-LGJNPRDNSA-N	497.529	2.873	50	50	JFGA	
C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239038551	DKNJZBIFGOBHFU-KBZSNJJRSA-N	488.151	2.931	50	50	JFGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1	4326786	KBCJIWFLXZEURS-RWPZCVJISA-N	491.500	2.812	50	50	JFGA	
COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	245266147	ISHCKAGUDSDJBO-TVQXOTEMSA-N	457.118	2.756	50	50	JFGA	
Cc1nn(-c2ccccc2)c2sc(C(=O)NNC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)cc12	857738501	CCHJQCWMDMLTOF-JBEBIEQOSA-N	494.577	2.657	50	50	JFGA	
O=C(N[C@@H](C(=O)N/N=C/c1coc2ccccc2c1=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1	9716192	IDXXFGRSJJJTEZ-SGYITJBJSA-N	493.479	2.651	50	50	JFGA	
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)[C@@H]1COc2ccccc2O1	711739	VDCDUAWYNMSGGZ-VNHJGTEPSA-N	472.089	2.913	50	50	JFGA	
CCOC(=O)C1=C(C)N(c2nonc2NC(C)=O)C(N)=C(C#N)[C@H]1c1c(F)cccc1Cl	1086589	NUZNTLPVLNWKFW-OAHLLOKOSA-N	460.853	2.955	50	50	JFGA	
O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	36008513	VPDFSCBAMWQPGU-LPKGETPSSA-N	474.429	2.950	50	50	JFGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c1	2520181	GDPFIAWIZMTTFS-VULFUBBASA-N	474.473	2.800	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(C(=O)OC)cc2)sc2c1CC[C@@H](C)C2	4230342	DSSLGULVYSATIA-LFWZTCNZSA-N	471.535	2.925	50	50	JFGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4209712	PIPFALHLDJAFIQ-MTDXEUNCSA-N	486.528	2.827	50	50	JFGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)[C@]2(C)CC2(Cl)Cl)c2cc(Br)ccc21	20167671	IYKODLOEHVCRJB-JHDSZEHQSA-N	477.142	2.763	50	50	JFGA	
COc1cc2nc(O)c(C(=O)NC[C@@H](Br)CBr)c(O)c2cc1OC	299738161	CSCIYNATWLNCEU-ZETCQYMHSA-N	464.110	2.551	50	50	JFGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C(C)C)c32)cc([N+](=O)[O-])c1OC(=O)N1CCOCC1	8854874	NSELIJRRUDQFLZ-QGZVFWFLSA-N	498.496	2.889	50	50	JFGA	
CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)CCl	207192507	HHVCVAIASNFMBE-KVJIRVJXSA-N	458.935	2.863	50	50	JFGA	biogenic,in-vitro
CCn1ncc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C	2802467	ZYLQGABCGGTUJB-UHFFFAOYSA-N	468.303	2.515	50	50	JFGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)sc2c1CC[C@H](C)C2	2520234	LRNSJDCOTHRONC-DKZNWEEVSA-N	487.534	2.602	50	50	JFGA	
CCn1c(NNC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)nc2ccccc2c1=O	823899458	ACHZQKLYSDSYFQ-UHFFFAOYSA-N	488.529	2.734	50	50	JFGA	
O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccccc1	239339131	LSXCXWSRXHPUFM-OOLZNYFQSA-N	513.182	2.581	50	50	JFGA	
CN1C(=O)[C@]2(C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c2ccccc21	12416881	AJZLKUBTSVNRNG-QFIPXVFZSA-N	452.392	2.945	50	50	JFGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccccc1Br	4283603	GIYGVGJYIIZNCY-AWQFTUOYSA-N	486.107	2.934	50	50	JFGA	
COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1	21297251	KFCMZNUGNLCSJQ-NFBKMPQASA-N	486.977	2.874	50	50	JFGA	in-vitro