smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(N2C(=O)/C(=C\c3ccccc3Cl)SC2=S)cc1	4832783	KPTZVDTVGZIFAC-XNTDXEJSSA-N	345.876	5.054	10	50	EKCA	
Cc1c(C(=O)O)ccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@@H]21	94600	LPMBESPHZMRLCH-JTDSTZFVSA-N	339.822	5.173	10	50	EKCA	
COc1ccc(Cl)c2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@@H]21	4728014	LOQFRSMQFWDUQO-QWQRMKEZSA-N	346.257	5.829	10	50	EKCA	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1c(F)cccc1Cl)N2	222464826	SCUOKCBFDYYYOU-FMTVUPSXSA-N	343.785	5.004	10	50	EKCA	
CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1	3898208	IBLISPOQVZVSMS-HSZRJFAPSA-N	341.458	5.108	10	50	EKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2ccc(C)o2)SC1=S	2678104	VIFJAQHNQASWNL-OJNRTJSBSA-N	337.510	5.006	10	50	EKCA	
CCCCN(Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O	19632926	OUZSAKCDIKFJFB-UHFFFAOYSA-N	338.278	5.501	10	50	EKCA	
COc1cc(/C=C2\C=C(c3ccc(C(C)C)cc3)OC2=O)ccc1C	320078	PQUVXDGPJVJWPD-YBFXNURJSA-N	334.415	5.108	10	50	EKCA	
Cc1ccc(Cl)c2c1N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21	5578560	JOGOJDAYENVHIR-ZRGWGRIASA-N	339.822	5.173	10	50	EKCA	
Cc1cc([N+](=O)[O-])c(C)cc1/N=N/c1c(C)cc(N(C)C)cc1C	4774409	DZGSVTUGEKXDTM-FMQUCBEESA-N	326.400	5.310	10	50	EKCA	
Oc1ccc2ccccc2c1/N=N/c1ccc2ccccc2c1Cl	4798523	JNRMWKUPXFMILX-GHVJWSGMSA-N	332.790	6.767	10	50	EKCA	
COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC	96028090	OYVPLBCEFWDLLH-UHFFFAOYSA-N	330.387	5.149	10	50	EKCA	
Clc1ccccc1[C@@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@H]21	4321214	NUTFFTIAYAJRGC-GSHUGGBRSA-N	331.846	6.320	10	50	EKCA	
Cc1ccc2cc(C3=C/C(=C/c4ccccc4Cl)C(=O)O3)ccc2c1	2926266	SGJFGPVRKCVECQ-UNOMPAQXSA-N	346.813	5.783	10	50	EKCA	
COc1ccc(Cl)c2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21	4825521	JQRBCYRXMJSMHL-SUNYJGFJSA-N	329.802	5.314	10	50	EKCA	
C[n+]1c(/C=C/C=C/Nc2cccc3ccccc23)ccc2ccccc21	3129744	DNQCIQAVKRGCEA-UHFFFAOYSA-O	337.446	5.457	10	50	EKCA	
Brc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]([C@@H]1CC=CCC1)N2	169617653	SIBQPRMYIDHIQZ-LJGDNWOOSA-N	330.269	5.259	10	50	EKCA	
CCN(CC)CCCCN1c2ccccc2Oc2ccc(Cl)cc21	13831231	GYBXAGDWMCJZJK-UHFFFAOYSA-N	344.886	5.706	10	50	EKCA	in-vitro
Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	226758323	MYYNCBWMQYJPGO-VFVRVIDISA-N	331.246	5.402	10	50	EKCA	
Cc1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)cc1	4860272	QJHVVYRAJSYOCQ-XNTDXEJSSA-N	345.876	5.054	10	50	EKCA	
Nc1[nH]nc(-c2ccc(Cl)cc2)c1/N=N/c1ccccc1Cl	4086006	MTUIYMWNSPAKHE-XUTLUUPISA-N	332.194	5.381	10	50	EKCA	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2C=CC[C@@H]21	970810	NJPIZHHLAIMUSN-FHSNZYRGSA-N	326.783	5.075	10	50	EKCA	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc3ccccc13)N2	5024330	YHMTYRYWRWHSTG-IZIIKQMZSA-N	339.438	5.869	10	50	EKCA	
O=[N+]([O-])c1ccc(/N=N/c2ccc(N3CCCCCCC3)cc2)cc1	4774693	XPLBGFPCVWZZRW-QZQOTICOSA-N	338.411	5.781	10	50	EKCA	
Cc1cc(=O)oc2cc(O)c(/N=N/c3cccc4ccccc34)cc12	5534395	XHONQLQQEFCVPS-QURGRASLSA-N	330.343	5.376	10	50	EKCA	
Cc1cccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)c1	4719512	FKGZCBISZAIYCX-XNTDXEJSSA-N	345.876	5.054	10	50	EKCA	
Cc1ccc(C(c2ccc(C)cc2)C2C(=O)c3ccccc3C2=O)cc1	100337861	WVSGPYQBTCTAFQ-UHFFFAOYSA-N	340.422	5.131	10	50	EKCA	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@@H]21	101147861	GWTBAIHFEJIJHZ-JKIFEVAISA-N	326.783	5.075	10	50	EKCA	
Cc1ccc(C(=O)c2ccccc2)c(NC(=S)Nc2ccccc2)c1	170620246	PITCSSBVGKCEKD-UHFFFAOYSA-N	346.455	5.035	10	50	EKCA	
S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCCC1	189860	XZNIHWUEFYUQCG-UHFFFAOYSA-N	340.275	5.415	10	50	EKCA	
COc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@@H]21	13576356	HUEJRZIDSOSUHH-SOZUMNATSA-N	346.257	5.829	10	50	EKCA	
Cc1ccc2cc(C3=C/C(=C/c4ccccc4F)C(=O)O3)ccc2c1	2923428	XMIRYCQHLQRRKA-UNOMPAQXSA-N	330.358	5.269	10	50	EKCA	
COc1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21	4718523	KJBXMONKDMKDMS-JCGVRSQUSA-N	346.257	5.829	10	50	EKCA	
CCOC(=O)c1ccccc1Nc1c2ccccc2nc2ccccc12	6418394	HVQQJEDCKJRINC-UHFFFAOYSA-N	342.398	5.308	10	50	EKCA	
Cc1ccc2nc(-c3ccccn3)c(Nc3ccc(Cl)cc3)n2c1	4632330	OZPGNQQJVCQOEU-UHFFFAOYSA-N	334.810	5.102	10	50	EKCA	
Clc1ccccc1[C@@H]1Nc2ccc3ccccc3c2[C@@H]2C=CC[C@@H]21	975125	NUTFFTIAYAJRGC-HYFFOGBASA-N	331.846	6.320	10	50	EKCA	
CC(=O)c1ccc(O)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2	12380082	XNLLUKGSUWZNBI-JTDSTZFVSA-N	339.822	5.075	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2	101119255	YWKBTFYWHHQQLN-VBHSOAQHSA-N	326.783	5.075	10	50	EKCA	
O=[N+]([O-])c1ccc(/N=N/N(Cc2ccccc2)Cc2ccccc2)cc1	4950021	BBUFKDXRLAXMOP-QURGRASLSA-N	346.390	5.296	10	50	EKCA	
O=C1/C(=C\c2ccc3ccccc3c2)SC(=S)N1c1ccccc1	4478030	ZXXZLGOFTGGZOG-QGOAFFKASA-N	347.464	5.246	10	50	EKCA	
Cc1ccc2cc(C3=C/C(=C/c4ccc(F)cc4)C(=O)O3)ccc2c1	2925081	GTNRBARKFWZBTF-ODLFYWEKSA-N	330.358	5.269	10	50	EKCA	
O=C1c2ccccc2-c2nnc(-c3ccc(-c4ccccc4)cc3)cc21	62970	LLOMPWIJBMCGQX-UHFFFAOYSA-N	334.378	5.022	10	50	EKCA	
Cc1ccc(N=Nc2ccccc2)c(NC(=O)Nc2ccccc2F)c1	254405329	UCZLQEUDKKWVIO-UHFFFAOYSA-N	348.381	6.194	10	50	EKCA	
CCN1C=C/C(=C/C=C2/C=Nc3ccc(OC)cc32)c2ccccc21	334157091	JFOUZWIMCFWAHD-JCDHFMOQSA-N	328.415	5.232	10	50	EKCA	
Cc1cc(C=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1	333952	UNOOVQMHDJJQBX-UHFFFAOYSA-N	339.822	5.139	10	50	EKCA	
Cc1ccc(-c2cccc(-n3c(C)ccc3-c3cccc(N)c3)c2)o1	377045	FFZWVDVWORUZLB-UHFFFAOYSA-N	328.415	5.603	10	50	EKCA	
O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1	455956	FLNOUSWYPHZPIM-UHFFFAOYSA-N	329.355	5.477	10	50	EKCA	
Oc1ccc(NCc2ccccc2OCc2ccccc2Cl)cc1	359760	BGTSSWDXBZRGGB-UHFFFAOYSA-N	339.822	5.237	10	50	EKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2	4727550	XORRMCWMRYNNOM-VGTOOOLASA-N	343.785	5.004	10	50	EKCA	
O=[N+]([O-])c1ccc(/N=N/c2ccc(N3Cc4ccccc4C3)cc2)cc1	4774691	QHKNDSHJVDOKFY-QURGRASLSA-N	344.374	5.530	10	50	EKCA	
O=C(COc1ccccc1)Nc1ccc(/N=N/c2ccccc2)cc1	4996557	WYYKASIEYFLARB-GHVJWSGMSA-N	331.375	5.120	10	50	EKCA	
FC(F)(F)c1ccc(/N=N/c2ccc(N3CCCCCC3)cc2)cc1	4774698	MFKCKNCEXHDLNG-WCWDXBQESA-N	347.384	6.501	10	50	EKCA	
Brc1ccc(N=Nc2ccc(Br)cc2)cc1	254867934	LTPLLZWVPBTAMH-UHFFFAOYSA-N	340.018	5.627	10	50	EKCA	
COc1ccc(Cl)c2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@@H]21	4728015	LOQFRSMQFWDUQO-HBUWYVDXSA-N	346.257	5.829	10	50	EKCA	
Clc1cc(Cl)c2c(-c3ccccc3)[nH]nc(-c3ccccc3)c1-2	2495411	CDQVEDSGFCQRGM-UHFFFAOYSA-N	339.225	6.155	10	50	EKCA	
CCN(CC)Cc1cc(C(C)(C)CC)cc(-c2ccccc2)c1O	1718279	POZQGXXZKSCTNO-UHFFFAOYSA-N	325.496	5.589	10	50	EKCA	
CCCCOc1ccc(C)cc1/N=N/c1c(O)ccc2ccccc12	4681127	OZHNUXYCXWSPOE-GHVJWSGMSA-N	334.419	6.448	10	50	EKCA	
Cc1ccsc1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O	1091476	RTNUVSOQTCGRTB-DYTQJMLRSA-N	345.514	5.019	10	50	EKCA	
Cc1nn(-c2ccccc2)c(O)c1/N=N/c1ccc2ccccc2c1	102268757	ZNCVEXVFJAJCAD-QURGRASLSA-N	328.375	5.455	10	50	EKCA	
Oc1ccc2ccccc2c1CN1CCC(Cc2ccccc2)CC1	975742	PRZVBHGCKWIOFQ-UHFFFAOYSA-N	331.459	5.000	10	50	EKCA	
COc1cccc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@H]21	4852942	SKKQABGIWDFDEH-LRXVAGHRSA-N	327.427	5.675	10	50	EKCA	
C[C@H]1CCCCN1Cc1cc(-c2nc3ccccc3s2)ccc1O	14995205	DOMWNLXQXNWXRT-AWEZNQCLSA-N	338.476	5.043	10	50	EKCA	
COc1cc(/N=N/c2ccc(N)c3ccccc23)c2ncccc2c1	71766984	BFKWJJBADBMYQS-WCWDXBQESA-N	328.375	5.394	10	50	EKCA	
C[C@@H](c1ccccc1)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21	104798	BMRUKUAEFOSVIF-KRWDZBQOSA-N	341.458	5.379	10	50	EKCA	
O=C(O)CCc1ccc(-c2cccs2)n1-c1cccc2ccccc12	37739	VCLVPVIBZPAXRU-UHFFFAOYSA-N	347.439	5.376	10	50	EKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2	59267085	XORRMCWMRYNNOM-CZIZLABSSA-N	343.785	5.004	10	50	EKCA	
CCOc1ccccc1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1	5004005	KVCBJYKXAVEJEW-WCWDXBQESA-N	345.402	5.753	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2	13614485	ONJUTHIWGVUHNE-IIDMSEBBSA-N	326.783	5.075	10	50	EKCA	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1ccc2ccccc2c1O	2534134	RDNZDNZJUNAHHV-QGZVFWFLSA-N	327.424	5.008	10	50	EKCA	
C[C@@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1O	5675564	RCDMSFXEDZYIRV-GOSISDBHSA-N	331.459	5.265	10	50	EKCA	
C[C@H](c1ccccc1)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21	104807	BMRUKUAEFOSVIF-QGZVFWFLSA-N	341.458	5.379	10	50	EKCA	
Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	264274	MYYNCBWMQYJPGO-VBHSOAQHSA-N	331.246	5.402	10	50	EKCA	
CC(=O)c1ccc(N=Nc2ccc(N3Cc4ccccc4C3)cc2)cc1	254591885	DOJCRFBRKUBSNL-UHFFFAOYSA-N	341.414	5.825	10	50	EKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S	2696788	CPRSWUPLLHYFNH-ZKMNFCBKSA-N	347.549	5.413	10	50	EKCA	
COc1ccccc1/C=C1/C=C(c2ccc3cc(C)ccc3c2)OC1=O	434188	YEBVVVYFGRSLDZ-MOSHPQCFSA-N	342.394	5.138	10	50	EKCA	
CCN(CC)c1ccc([C@@H]2Nc3ccccc3C(CC)(CC)O2)cc1	3617943	NHHNMFAIGVYECQ-OAQYLSRUSA-N	338.495	5.689	10	50	EKCA	
CC(C)c1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1	33924606	VDVBCWXUQYUOGF-SFQUDFHCSA-N	345.533	5.344	10	50	EKCA	
CCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2	4758433	QXCVXDWBEVDVHY-HLIPFELVSA-N	325.839	5.565	10	50	EKCA	
CCc1cccc(C)c1N1C(=O)/C(=C/c2cccs2)SC1=S	1136181	IOSRJHBKFMPWOV-UVTDQMKNSA-N	345.514	5.025	10	50	EKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)[C@@H]1C[C@@H]1c1ccccc1	4416987	VMLMKHHSRPPXDN-NHKDPIBXSA-N	341.414	5.844	10	50	EKCA	
Oc1ccc2ccccc2c1CNc1nc(-c2ccccc2)cs1	174519	HSAWOLLRYRFJIX-UHFFFAOYSA-N	332.428	5.281	10	50	EKCA	
c1ccc2c(NCCc3c[nH]c4ccccc34)c3ccccc3nc2c1	4073156	BBZAEOUKIQSLMH-UHFFFAOYSA-N	337.426	5.524	10	50	EKCA	biogenic
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@@H]32)cc1	14550705	LOKINRXCCWRUJB-MPGHIAIKSA-N	326.783	5.075	10	50	EKCA	
COc1cc(N2Cc3ccccc3C2)ccc1/N=N/c1ccc(C)cc1	4774686	ZBIAVMIXIRHODC-WCWDXBQESA-N	343.430	5.939	10	50	EKCA	
Cc1cc(C=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	4088247	CLZNKQWINRJGFS-UHFFFAOYSA-N	333.475	5.374	10	50	EKCA	
O=C(c1ccccc1)c1cc2cc(/N=N/c3ccccc3)ccc2o1	4492474	UUYUABZSBBRWJA-GHVJWSGMSA-N	326.355	6.079	10	50	EKCA	
Cc1ccc(/N=N/c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1	3877065	OICAIOAFNPDTGQ-OCEACIFDSA-N	338.414	6.468	10	50	EKCA	
COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2	4048163	OAORQAINFAGFIL-PJIJBLCYSA-N	346.257	5.829	10	50	EKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@H]32)cc1	4156798	XYVREAVYUWSPEO-VBQJREDUSA-N	326.783	5.075	10	50	EKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1cc2ccccc2o1	5734965	WSOWCBPDQPMZAA-WCWDXBQESA-N	341.370	6.101	10	50	EKCA	
COc1cc(/C=C/c2cccs2)cc2c1N(C)C(C)(C)C[C@@H]2C	253495657	MROZKMXKJFSALX-VFNNOXKTSA-N	327.493	5.649	10	50	EKCA	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21	4498445	GWTBAIHFEJIJHZ-GRDNDAEWSA-N	326.783	5.075	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Cl)N2	13563383	YWKBTFYWHHQQLN-SNUQEOBHSA-N	326.783	5.075	10	50	EKCA	
CCCCn1c(N[C@H](C)c2cc(Cl)ccc2O)nc2ccccc21	1904742	REVFJSSWVJIHOH-CYBMUJFWSA-N	343.858	5.369	10	50	EKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)[C@@H]1C[C@H]1c1ccccc1	4416986	VMLMKHHSRPPXDN-GPOLMQBUSA-N	341.414	5.844	10	50	EKCA	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc13)N2	12380185	YHMTYRYWRWHSTG-ZILOHOTNSA-N	339.438	5.869	10	50	EKCA	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1c(F)cccc1Cl)N2	37696	SCUOKCBFDYYYOU-SOZUMNATSA-N	343.785	5.004	10	50	EKCA	
O=C1c2ccccc2C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	3897244	FEXPLBGUHRVUIU-UHFFFAOYSA-N	345.996	5.076	10	50	EKCA	
CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2	111441145	QXCVXDWBEVDVHY-FUHIMQAGSA-N	325.839	5.565	10	50	EKCA	
Cc1cc(N2Cc3ccccc3C2)cc(C)c1/N=N/c1ccccc1	4774684	NIFGZXYFFRYUSE-WCWDXBQESA-N	327.431	6.239	10	50	EKCA	
CCOc1ccc(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1	4997215	DYBDAVFYNQKVFI-WCWDXBQESA-N	345.402	5.753	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@@H]32)c1	4321186	SBXQTXXILVHMSZ-IPJJNNNSSA-N	342.398	5.575	10	50	EKCA	
Cn1c(/N=N/c2ccc(Nc3ccccc3)cc2)nc2ccccc21	4786119	FDLDFNBKKPHSGV-WCWDXBQESA-N	327.391	5.732	10	50	EKCA	
CCC(=O)N[C@H](c1ccc(C(C)C)cc1)c1c(O)ccc2ccccc12	308477	SYPGMTTVMLIBER-HSZRJFAPSA-N	347.458	5.284	10	50	EKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@@H]32)cc1	4156792	XYVREAVYUWSPEO-ZQIUZPCESA-N	326.783	5.075	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@@H]32)c1	4492022	QTCBVCMEJTUCSW-MPGHIAIKSA-N	326.783	5.075	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc3ccccc13)N2	169617620	DXRNIHSFUZJKKE-ZWCUEREDSA-N	342.398	5.575	10	50	EKCA	
Cc1ccc(Oc2ccc3noc4c3c2C(=O)c2ccccc2-4)cc1	2590797	USIMXZMKRJPJEF-UHFFFAOYSA-N	327.339	5.140	10	50	EKCA	
COc1cc2c(cc1NCc1cccc([N+](=O)[O-])c1)oc1ccccc12	4614746	RLGLVKGNWJHFFE-UHFFFAOYSA-N	348.358	5.115	10	50	EKCA	
Cc1cccc2c(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3nc12	4981555	JTVKYDSHCKUUGM-UHFFFAOYSA-N	329.359	5.348	10	50	EKCA	
COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1Cl)N2	4048161	OAORQAINFAGFIL-BIENJYKASA-N	346.257	5.829	10	50	EKCA	
O=C1/C(=C/C=C/c2ccco2)SC(=S)N1CCC1CCCCC1	15011198	BOHTZSJGUFXCME-MMPACVFLSA-N	347.505	5.007	10	50	EKCA	
COc1cccc2c1N[C@H](c1cccc3ccccc13)[C@H]1CC=C[C@@H]21	969718	SKKQABGIWDFDEH-ZWCUEREDSA-N	327.427	5.675	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc3ccccc13)N2	101124530	DXRNIHSFUZJKKE-JUXOCIIHSA-N	342.398	5.575	10	50	EKCA	
Brc1ccc(C2Nc3cccc4cccc(c34)N2)s1	232261	SMABEUWQIVNBPR-UHFFFAOYSA-N	331.238	5.200	10	50	EKCA	aggregator
Cc1ccccc1/N=N/c1ccc(NC(=O)c2cccs2)c(C)c1	4714266	LBYVLEJVFLTQDJ-QURGRASLSA-N	335.432	6.033	10	50	EKCA	
COc1ccc(/N=N/Nc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	4952279	MEQQVHUTBHKDJM-UHFFFAOYSA-N	341.154	5.021	10	50	EKCA	
Cc1ccc(Nc2ccc(/N=N/c3nc4ccccc4n3C)cc2)cc1	3876532	XTRSMRFFIVVWPV-OCOZRVBESA-N	341.418	6.041	10	50	EKCA	
Clc1ccccc1[C@@H]1Nc2ccc3ccccc3c2[C@@H]2C=CC[C@H]21	4321213	NUTFFTIAYAJRGC-DRSNIGMVSA-N	331.846	6.320	10	50	EKCA	
CCCCCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S	4979884	ASSGJBRBGYWMBF-FOWTUZBSSA-N	333.522	5.201	10	50	EKCA	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@H]21	4758686	GXEYAHWHGILHHG-YRISNDGFSA-N	342.398	5.575	10	50	EKCA	
Cc1cc2ccc(CN[C@@H]3C[C@@H](C)c4c(Cl)ccc(O)c43)cc2[nH]1	1875341205	KQCRVOYJGGESBD-PIGZYNQJSA-N	340.854	5.173	10	50	EKCA	
Nc1ccc(Oc2ccc3ccc(Oc4ccc(N)cc4)cc3c2)cc1	3077456	NGHVXWLOTSZENC-UHFFFAOYSA-N	342.398	5.589	10	50	EKCA	
c1ccc(-c2ccccc2/N=N/Nc2ccccc2-c2ccccc2)cc1	71769579	WSRYBTXZPZLWJA-UHFFFAOYSA-N	349.437	7.131	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3C=CC[C@@H]32)c1	28964	QTCBVCMEJTUCSW-VKJFTORMSA-N	326.783	5.075	10	50	EKCA	
Fc1cccc2c1N[C@H](c1ccccc1Br)[C@H]1CC=C[C@@H]21	4721963	JXXTVJTZLCBGMT-PEBVRCNWSA-N	344.227	5.415	10	50	EKCA	
CCOc1cccc(OCC)c1/N=N/c1c(O)ccc2ccccc12	4949262	VIIQWPDZYBKURZ-QURGRASLSA-N	336.391	5.758	10	50	EKCA	
COc1ccc(Cl)c2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@H]21	4728013	LOQFRSMQFWDUQO-PMUMKWKESA-N	346.257	5.829	10	50	EKCA	
CCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S	1188591	DOLLODVKWQVNBG-PDGQHHTCSA-N	349.480	5.214	10	50	EKCA	
CCCCCCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S	6264018	UTGZGCBHAGJKJA-USJAFLQSSA-N	331.506	5.024	10	50	EKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1cccc(F)c1)N2	111478938	XIMHWDQOXFCVJX-PBFPGSCMSA-N	343.785	5.004	10	50	EKCA	
Clc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc13)N2	169683015	OBNCSWAOEBOXHV-SFGWALBWSA-N	331.846	6.320	10	50	EKCA	
Cc1cc(C)cc(-n2c(C)cc(/C=C3/SC(=S)N=C3O)c2C)c1	1207121	JFNZQSOKUSBKRP-CXUHLZMHSA-N	342.489	5.040	10	50	EKCA	
CCN1/C(=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21	1605563	WCJHMNADZOKGGL-UHFFFAOYSA-N	339.509	5.139	10	50	EKCA	
CC(=O)c1ccc(O)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2	4332024	XNLLUKGSUWZNBI-MDZRGWNJSA-N	339.822	5.075	10	50	EKCA	
Cc1cccc(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c1	1228437	FKGZCBISZAIYCX-GDNBJRDFSA-N	345.876	5.054	10	50	EKCA	
Cc1cc2ccc(CN[C@H]3C[C@H](C)c4c(Cl)ccc(O)c43)cc2[nH]1	1875341204	KQCRVOYJGGESBD-GTNSWQLSSA-N	340.854	5.173	10	50	EKCA	
Cc1cc(Cl)ccc1-n1c(CCC(=O)O)ccc1-c1cccs1	94902	RRFBMBYXYJTWME-UHFFFAOYSA-N	345.851	5.185	10	50	EKCA	
Cc1ccc([C@H](NC(=O)CC(C)C)c2c(O)ccc3ccccc23)cc1	379089	FKOJPBXMTMTTCN-QHCPKHFHSA-N	347.458	5.106	10	50	EKCA	
COc1ccccc1CNc1ccc2c(c1)ncn2C1CCCCC1	204081	XYSMDOXKQNDQIT-UHFFFAOYSA-N	335.451	5.162	10	50	EKCA	
O=C1c2ccccc2C(=O)C1Cc1c2ccccc2cc2ccccc12	100807031	NYYLZVVOESREGX-UHFFFAOYSA-N	336.390	5.231	10	50	EKCA	
Cc1c(C(=O)O)ccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@@H]21	111441603	LPMBESPHZMRLCH-GPMSIDNRSA-N	339.822	5.173	10	50	EKCA	
COc1ccc(Cl)c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21	13389450	JQRBCYRXMJSMHL-HBUWYVDXSA-N	329.802	5.314	10	50	EKCA	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@@H]21	16426007	GXEYAHWHGILHHG-HGHGUNKESA-N	342.398	5.575	10	50	EKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3C=CC[C@@H]32)cc1	226804834	LOKINRXCCWRUJB-VKJFTORMSA-N	326.783	5.075	10	50	EKCA	
C[C@@H]1CCCCN1Cc1cc(-c2nc3ccccc3s2)ccc1O	14995203	DOMWNLXQXNWXRT-CQSZACIVSA-N	338.476	5.043	10	50	EKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1cccc(Cl)c1	18006916	BVHXJXQDOFAUQY-GHVJWSGMSA-N	335.794	6.008	10	50	EKCA	aggregator,in-vivo
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1	4263952	BBTMMDJTGGYOTM-QURGRASLSA-N	346.346	5.263	10	50	EKCA	
CCc1ccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)O)c2C)cc1	4237708	AITXDYPTJYTTMF-UHFFFAOYSA-N	339.822	5.367	10	50	EKCA	
CC1(C)CC(=O)c2cc(-c3ccccc3)n(-c3ccccc3F)c2C1	58470	UMSRVYBCPUTNGK-UHFFFAOYSA-N	333.406	5.439	10	50	EKCA	biogenic
C[C@@H](CCc1ccc2c(c1)c(N)c1ccccc1[n+]2[O-])CC(C)(C)C	95918030	UJCYQEICSATQMS-HNNXBMFYSA-N	336.479	5.214	10	50	EKCA	
Nc1ccc2cc3ccccc3cc2c1N=Nc1ccc([N+](=O)[O-])cc1	254698363	HAHAZTBWZBDHQZ-UHFFFAOYSA-N	342.358	5.899	10	50	EKCA	
Nc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1	612757	RRIBPNBJIQVROP-UHFFFAOYSA-N	336.247	5.443	10	50	EKCA	
CCN(CC)c1ccc(/N=N/c2ccccc2Br)cc1	4774741	RJSJCOYXUBAZKO-VHEBQXMUSA-N	332.245	5.711	10	50	EKCA	
CNCCc1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12	2835944	MIGXTNZZZYVYHD-UHFFFAOYSA-N	326.443	5.059	10	50	EKCA	
CCCC[C@H](CC)CN1C(=O)/C(=C/c2cccs2)SC1=S	2678052	CEDZKZRRPVWLKH-GVIGZQTCSA-N	339.551	5.166	10	50	EKCA	
Fc1cccc2c1N[C@H](c1ccccc1Br)[C@@H]1CC=C[C@H]21	4721960	JXXTVJTZLCBGMT-JKDFXYPNSA-N	344.227	5.415	10	50	EKCA	
COc1cccc(CNc2ccc3c(c2)ncn3C2CCCCC2)c1	350008	FEYRNGBQGFMFNG-UHFFFAOYSA-N	335.451	5.162	10	50	EKCA	
Cc1cc2c(cc1N=Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)CC(C)(C)N2	254763872	ISOLDHAMKHKUIN-ZDUSSCGKSA-N	338.411	6.016	10	50	EKCA	
CN(Cc1ccccc1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O	4987577	ZWDUMIBRDHSDRN-UHFFFAOYSA-N	339.523	5.619	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)Oc1ccc(/N=N/c3ccccc3)cc1C=C2	4689178	IEWUMVRXESYLMY-QURGRASLSA-N	343.342	6.286	10	50	EKCA	
Cc1ccc(/C=C/C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1	5539773	ZDEHZBKFAKYWOS-DXJHLZNTSA-N	341.414	6.062	10	50	EKCA	
COc1cc([N+](=O)[O-])ccc1Nc1c2ccccc2nc2ccccc12	5061793	ULZIVHMLYBNIQW-UHFFFAOYSA-N	345.358	5.048	10	50	EKCA	
CCCCn1c(N[C@@H](C)c2cc(Cl)ccc2O)nc2ccccc21	1904735	REVFJSSWVJIHOH-ZDUSSCGKSA-N	343.858	5.369	10	50	EKCA	
Fc1cccc2c1N[C@H](c1ccccc1Br)[C@@H]1CC=C[C@@H]21	4721962	JXXTVJTZLCBGMT-QFSBIZTOSA-N	344.227	5.415	10	50	EKCA	
CCCSc1nc(Cl)c(/N=N/c2ccccc2)c(Cl)n1	114175981	CHMWELOETJHCTM-VHEBQXMUSA-N	327.240	5.701	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3C=CC[C@H]32)c1	101124552	QTCBVCMEJTUCSW-RKVPGOIHSA-N	326.783	5.075	10	50	EKCA	
Cc1ccc(-n2c(-c3ccccc3)cc3c2CC(C)(C)CC3=O)cc1C	1434251	GWZCMJYUQUJBEM-UHFFFAOYSA-N	343.470	5.916	10	50	EKCA	biogenic
CCN(CC)c1ccc(/N=N/c2cccc(Br)c2)cc1	4774734	LBRFHLAOZUGKSE-VHEBQXMUSA-N	332.245	5.711	10	50	EKCA	
O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccccc1	482314	XVLKESFBJBJSTP-UHFFFAOYSA-N	339.394	5.884	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@H]32)c1	2060748	HIYKAPSJQREYHP-VBQJREDUSA-N	326.783	5.075	10	50	EKCA	
S=C(Nc1ccccc1)c1c(-c2ccccc2)cc2ccccn12	2703517	JMZCFFYKWZYAMT-UHFFFAOYSA-N	328.440	5.394	10	50	EKCA	
S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCCCC1	447567	SFXIAQRTVLSMEJ-UHFFFAOYSA-N	340.275	5.415	10	50	EKCA	in-vitro
Cc1ccc(Cl)c2c1N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@@H]21	13389535	JOGOJDAYENVHIR-SPYBWZPUSA-N	339.822	5.173	10	50	EKCA	
O=C1OC(c2ccc(Oc3ccccc3)cc2)=C/C1=C/c1ccco1	200039	OLRVKWLSMSMVSE-SSZFMOIBSA-N	330.339	5.053	10	50	EKCA	
COc1ccc(Cl)c2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21	4728012	LOQFRSMQFWDUQO-SUNYJGFJSA-N	346.257	5.829	10	50	EKCA	
Cc1c2ccccc2nc2c1c(O)c(O)c1c(C)c3ccccc3nc12	8816117	PNWFWWBEUJRIDK-UHFFFAOYSA-N	340.382	5.117	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2	101147869	ONJUTHIWGVUHNE-VKJFTORMSA-N	326.783	5.075	10	50	EKCA	
CCN(CC)c1ccc(/N=N/c2ccc(Br)cc2)cc1	4300916	LDBYWLHTEGDQDL-VHEBQXMUSA-N	332.245	5.711	10	50	EKCA	
CN(C)c1ccc([C@@H]2CC(c3cccs3)=NN2c2ccccc2)cc1	45068147	LZAGMWZBCKOOMI-FQEVSTJZSA-N	347.487	5.170	10	50	EKCA	
CC1(C)CC(=O)c2cc(-c3ccccc3)n(-c3ccc(F)cc3)c2C1	59882	VCNOGUAJFDZNEZ-UHFFFAOYSA-N	333.406	5.439	10	50	EKCA	biogenic
O=[N+]([O-])c1ccc(N/N=N/c2ccc(/N=N/c3ccccc3)cc2)cc1	17969333	SMMIDVLUFMPWFN-FMQUCBEESA-N	346.350	6.121	10	50	EKCA	
CC1=NN(c2ccccc2)C(=S)/C1=C/Nc1c(C)cc(C)cc1C	296384	CPWPBNUGAVTEDI-LDADJPATSA-N	335.476	5.131	10	50	EKCA	
CN(C)c1ccc(CNc2ccc3c(c2)ncn3C2CCCCC2)cc1	549995	OURYSUIEJJUHCI-UHFFFAOYSA-N	348.494	5.220	10	50	EKCA	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc3ccccc13)N2	29108	GXVKXTHXJJXWEO-LZNRXBQRSA-N	341.410	5.365	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2	13563385	YWKBTFYWHHQQLN-VFVRVIDISA-N	326.783	5.075	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@@H]32)c1	4156842	HIYKAPSJQREYHP-ZQIUZPCESA-N	326.783	5.075	10	50	EKCA	
CCN(CC)CCNc1ccc(/N=N/c2ccccc2)c2ccccc12	71767006	FIQJGKLNYNOONW-OCOZRVBESA-N	346.478	6.009	10	50	EKCA	
Cc1ccc2cc(C3=C/C(=C/c4ccc(Cl)cc4)C(=O)O3)ccc2c1	2075746	MKSQPOQSLOLKTG-ODLFYWEKSA-N	346.813	5.783	10	50	EKCA	
S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCCCC1	283793	MWMZGOSRVSQKAC-UHFFFAOYSA-N	340.275	5.415	10	50	EKCA	
Cc1ccc(Sc2ccc3noc4c3c2C(=O)c2ccccc2-4)cc1	262410	XFRAUAAVDZSDNV-UHFFFAOYSA-N	343.407	5.499	10	50	EKCA	
COc1cccc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@@H]21	13615428	SKKQABGIWDFDEH-SFGWALBWSA-N	327.427	5.675	10	50	EKCA	
Cc1ccc(NC(=S)Nc2ccccc2)c(C(=O)c2ccccc2)c1	303059	UQCPIMHCHGUORF-UHFFFAOYSA-N	346.455	5.035	10	50	EKCA	
CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	4151260	OSHKKYSYOUUOFF-UHFFFAOYSA-N	327.387	5.090	10	50	EKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3C=CC[C@H]32)cc1	250247835	LOKINRXCCWRUJB-RKVPGOIHSA-N	326.783	5.075	10	50	EKCA	
COc1cccc(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c1	5005649	QYQCRMAYGOFHPR-GHVJWSGMSA-N	331.375	5.363	10	50	EKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2	111478886	XORRMCWMRYNNOM-RLFDGXBXSA-N	343.785	5.004	10	50	EKCA	
O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc2ccccc12	318797	AMCNVTTVYZSTEK-UHFFFAOYSA-N	341.410	5.315	10	50	EKCA	
O=C1c2c(Cl)ccc(Cl)c2C(=O)c2c(Cl)ccc(Cl)c21	5543460	DUJPMUKIEFLXRE-UHFFFAOYSA-N	345.996	5.076	10	50	EKCA	
Cc1ccc(OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1	4387213	ZMJLAQBTHXYVCF-WCWDXBQESA-N	345.402	5.428	10	50	EKCA	
CC[n+]1c(/C=C/N2CCCc3ccccc32)sc2cc(C)c(C)cc21	2975205	VLMOEKVLAUTPJF-UHFFFAOYSA-N	349.523	5.249	10	50	EKCA	
COc1cc2c(cc1NCc1ccc([N+](=O)[O-])cc1)oc1ccccc12	2768653	RUJUWSMULSYZEJ-UHFFFAOYSA-N	348.358	5.115	10	50	EKCA	
Cc1cc(N(C)C)ccc1N=Nc1c(C)c(C)c([N+](=O)[O-])c(C)c1C	254816918	MSPOEHLRWULPPV-UHFFFAOYSA-N	340.427	5.618	10	50	EKCA	
COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	181045	OAORQAINFAGFIL-TYILLQQXSA-N	346.257	5.829	10	50	EKCA	
Cc1cc2c(n1-c1ccc(F)c(C(F)(F)F)c1)CC(C)(C)CC2=O	2561597	BQNHXTMBCWMJSQ-UHFFFAOYSA-N	339.332	5.099	10	50	EKCA	
COc1ccc(/N=N/c2ccc3ccccc3c2Br)cc1	4100716	OGGGRUDSDPMNND-FMQUCBEESA-N	341.208	6.026	10	50	EKCA	
Cc1cc2ccc(CN[C@@H]3C[C@H](C)c4c(Cl)ccc(O)c43)cc2[nH]1	1875341202	KQCRVOYJGGESBD-APPDUMDISA-N	340.854	5.173	10	50	EKCA	
CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=CC=Cc1ccccc1	2053556423	BJEBBXQAQBREAV-UHFFFAOYSA-N	330.431	5.075	10	50	EKCA	
Cc1cc2c(cc1N=Nc1ccc([N+](=O)[O-])cc1)[C@H](C)CC(C)(C)N2	254763870	ISOLDHAMKHKUIN-CYBMUJFWSA-N	338.411	6.016	10	50	EKCA	
Cc1ccc(Cl)c2c1N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21	2578390	JOGOJDAYENVHIR-YZVOILCLSA-N	339.822	5.173	10	50	EKCA	
COc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@H]21	197860	HUEJRZIDSOSUHH-IUUKEHGRSA-N	346.257	5.829	10	50	EKCA	
CCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2	1461958	QXCVXDWBEVDVHY-MBOZVWFJSA-N	325.839	5.565	10	50	EKCA	
Cc1ccc(Cl)c2c1N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@H]21	4320930	JOGOJDAYENVHIR-QMTMVMCOSA-N	339.822	5.173	10	50	EKCA	
CC1CCN(c2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)CC1	4774707	UFMOZPIFQBRZME-WCWDXBQESA-N	347.384	6.357	10	50	EKCA	
Cn1c(-c2ccccc2)c(/N=N\c2scc[n+]2C)c2ccccc21	5161557	MBSCGGXZUJHLJX-UHFFFAOYSA-N	333.440	5.147	10	50	EKCA	
CC(C)COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1)N2	4844720	HIPDAEFSOQJFGG-KNKQGSTJSA-N	347.458	5.326	10	50	EKCA	
CCCCC(=O)N[C@H](c1cccs1)c1ccc2ccccc2c1O	4304281	FOWWMCLSGQHXBO-IBGZPJMESA-N	339.460	5.003	10	50	EKCA	
Cc1ccc(Cl)cc1-n1c(CCC(=O)O)ccc1-c1cccs1	94903	JJILBEAMEQJPBC-UHFFFAOYSA-N	345.851	5.185	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@H]32)c1	1013844	QTCBVCMEJTUCSW-DAYGRLMNSA-N	326.783	5.075	10	50	EKCA	
CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2	4758427	QXCVXDWBEVDVHY-UWVAXJGDSA-N	325.839	5.565	10	50	EKCA	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc13)N2	111442383	GXVKXTHXJJXWEO-SFGWALBWSA-N	341.410	5.365	10	50	EKCA	
COc1ccc(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1	5005064	VTIZTHHRRVYTGX-GHVJWSGMSA-N	331.375	5.363	10	50	EKCA	
CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(C)cc1	368479	KGTQALRHKCVISG-OQLLNIDSSA-N	345.229	5.108	10	50	EKCA	
Fc1cccc2c1N[C@H](c1ccccc1Br)[C@H]1CC=C[C@H]21	1461887	JXXTVJTZLCBGMT-PRXAMGSTSA-N	344.227	5.415	10	50	EKCA	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@@H]21	4866574	NJPIZHHLAIMUSN-ZJNRKIDTSA-N	326.783	5.075	10	50	EKCA	
C[C@H](CCc1ccc2c(c1)c(N)c1ccccc1[n+]2[O-])CC(C)(C)C	95918031	UJCYQEICSATQMS-OAHLLOKOSA-N	336.479	5.214	10	50	EKCA	
Oc1ccc(Br)cc1CNc1ccc(Cl)cc1Cl	44836205	LQTUBAYSXXQINR-UHFFFAOYSA-N	347.039	5.074	10	50	EKCA	
O=C1c2ccccc2-c2onc3ccc(Oc4ccc(Cl)cc4)c1c23	507345	XJJQPUGEPCTXCW-UHFFFAOYSA-N	347.757	5.485	10	50	EKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc2c(c1)OCO2	4646666	ITSNXUZJXOQCKS-GHVJWSGMSA-N	345.358	5.083	10	50	EKCA	
Cc1cc(C=O)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1	333955	TVQHCDGRGDIRCP-UHFFFAOYSA-N	339.822	5.139	10	50	EKCA	
CC1=CC(C)(C)N2C(=O)/C(=C\c3c[nH]c4ccccc34)c3cccc1c32	1848442470	USKNGLLJUYRMCK-ODLFYWEKSA-N	340.426	5.251	10	50	EKCA	
O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2	43769618	XORRMCWMRYNNOM-AGKHESDQSA-N	343.785	5.004	10	50	EKCA	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1c(F)cccc1Cl)N2	101947574	SCUOKCBFDYYYOU-SEDUGSJDSA-N	343.785	5.004	10	50	EKCA	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc3ccccc13)N2	5024332	YHMTYRYWRWHSTG-ZYKOEDHHSA-N	339.438	5.869	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@H]32)c1	229836748	HIYKAPSJQREYHP-CPUCHLNUSA-N	326.783	5.075	10	50	EKCA	
Cc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1Cl	359447	NYNNSWPOVJWZMA-UHFFFAOYSA-N	339.822	5.123	10	50	EKCA	
C[C@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1O	5672191	RCDMSFXEDZYIRV-SFHVURJKSA-N	331.459	5.265	10	50	EKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S	2696784	CPRSWUPLLHYFNH-UHVIJJLKSA-N	347.549	5.413	10	50	EKCA	
Cc1c(C(=O)O)ccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@H]21	4140607	LPMBESPHZMRLCH-FRQCXROJSA-N	339.822	5.173	10	50	EKCA	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc2ccccc2c1O	4237587	RDNZDNZJUNAHHV-KRWDZBQOSA-N	327.424	5.008	10	50	EKCA	
Fc1ccc(Br)cc1C1Nc2cccc3cccc(c23)N1	2083066	GOTUUALGRYOGRW-UHFFFAOYSA-N	343.199	5.278	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@@H]32)c1	4321185	SBXQTXXILVHMSZ-DXIQSLLYSA-N	342.398	5.575	10	50	EKCA	
COc1ccc(OC)c(Nc2c3ccccc3nc3ccccc23)c1	4168505	YVQXFSMRTWYKKB-UHFFFAOYSA-N	330.387	5.149	10	50	EKCA	
O=C1c2ccccc2-c2onc3ccc(Sc4ccccc4)c1c23	2588648	VVZBJQLCFQMRLI-UHFFFAOYSA-N	329.380	5.190	10	50	EKCA	
CCCCCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)SC1=S	5502611	XVDUPNGGODARJD-DTQAZKPQSA-N	347.549	5.376	10	50	EKCA	
Cc1ccc(-n2nc(C)c(N=Nc3cccc([N+](=O)[O-])c3)c2C)cc1C	244884327	YKDDWKCQYQUENY-UHFFFAOYSA-N	349.394	5.430	10	50	EKCA	
O=C(/C=C/c1ccccc1)Nc1ccc(/N=N/c2ccccc2)cc1	12403559	DHYCVNULLGWOSW-FKJSSSJWSA-N	327.387	5.754	10	50	EKCA	
CCCCC(=O)N[C@@H](c1cccs1)c1ccc2ccccc2c1O	4304285	FOWWMCLSGQHXBO-LJQANCHMSA-N	339.460	5.003	10	50	EKCA	
CCC(C)(C)c1ccc(Oc2ccc(N)cc2)c(C(C)(C)CC)c1	4774851	ZJKJIAWCFFWMTQ-UHFFFAOYSA-N	325.496	6.436	10	50	EKCA	
CCN(CC)c1ccc(/N=N/c2nc3ccc(OC)cc3s2)cc1	22017034	QPNBYKOUCCEXOD-QZQOTICOSA-N	340.452	5.567	10	50	EKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@H]32)cc1	229836719	XYVREAVYUWSPEO-CPUCHLNUSA-N	326.783	5.075	10	50	EKCA	
Cc1ccccc1Oc1ccc2noc3c2c1C(=O)c1ccccc1-3	433467	FWXZUUTVRFUGJN-UHFFFAOYSA-N	327.339	5.140	10	50	EKCA	
Cc1ccc([C@@H](c2ccccc2)C2C(=O)c3ccccc3C2=O)c(C)c1	100366996	MAOVHTGGKZIQJH-OAQYLSRUSA-N	340.422	5.131	10	50	EKCA	
CC(C)COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2	12382328	HIPDAEFSOQJFGG-WOIUINJBSA-N	347.458	5.326	10	50	EKCA	
CC[C@H](C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1	4997213	ANMFTXULEPTJJP-PWKIUMOWSA-N	343.430	6.234	10	50	EKCA	
Nc1c(/N=N/c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1	4087500	XZRBRYBEWLNSMA-WCWDXBQESA-N	339.402	5.537	10	50	EKCA	
O=C(Nc1cccc(N2Cc3ccccc3C2)c1)c1ccc(Cl)cc1	471403	HCLBZEFWWICEDX-UHFFFAOYSA-N	348.833	5.113	10	50	EKCA	
CCCCn1c(NCc2c(O)ccc3ccccc23)nc2ccccc21	1800647	YBALEEFSKIWPDZ-UHFFFAOYSA-N	345.446	5.307	10	50	EKCA	
Cc1ccc(Nc2ccc3noc4c3c2C(=O)c2ccccc2-4)cc1	95807858	FHBQSWBRLWLIMW-UHFFFAOYSA-N	326.355	5.091	10	50	EKCA	
Brc1ccccc1C1Nc2cccc3cccc(c23)N1	4133126	JENNJSGVTKUMQP-UHFFFAOYSA-N	325.209	5.139	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2	13614482	ONJUTHIWGVUHNE-RKVPGOIHSA-N	326.783	5.075	10	50	EKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)[C@H]1C[C@@H]1c1ccccc1	4416980	VMLMKHHSRPPXDN-ASOIDBRSSA-N	341.414	5.844	10	50	EKCA	
O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@H]32)cc1	445459	LOKINRXCCWRUJB-DAYGRLMNSA-N	326.783	5.075	10	50	EKCA	
Cc1ccc(C)c(-n2c(-c3ccccc3)cc3c2CC(C)(C)CC3=O)c1	1196202	NDZCVMHFQIBKKR-UHFFFAOYSA-N	343.470	5.916	10	50	EKCA	
COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2	169617311	OAORQAINFAGFIL-LPMFXHHGSA-N	346.257	5.829	10	50	EKCA	
CN1CCCc2cc(/N=N/c3ccc([N+](=O)[O-])cc3)c3ccccc3c21	4773282	AZYYORKCMWPVMN-QURGRASLSA-N	346.390	5.546	10	50	EKCA	
Oc1ccc(NCc2ccccc2OCc2ccc(Cl)cc2)cc1	359758	QWZNPWAJQMJTTR-UHFFFAOYSA-N	339.822	5.237	10	50	EKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)[C@H]1C[C@H]1c1ccccc1	4416975	VMLMKHHSRPPXDN-AXFWCQQBSA-N	341.414	5.844	10	50	EKCA	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@H]21	4866572	NJPIZHHLAIMUSN-VEVIJQCQSA-N	326.783	5.075	10	50	EKCA	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc3ccccc13)N2	12380183	YHMTYRYWRWHSTG-NHCICSSKSA-N	339.438	5.869	10	50	EKCA	
O=C1c2ccccc2C(=O)c2c1cc(Cl)c1c2oc2ccccc21	4819967	QZCPZKAPCLDIRN-UHFFFAOYSA-N	332.742	5.015	10	50	EKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cccs2)SC1=S	2678050	CEDZKZRRPVWLKH-XTCQQWIJSA-N	339.551	5.166	10	50	EKCA	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21	4498450	GWTBAIHFEJIJHZ-JJRVBVJISA-N	326.783	5.075	10	50	EKCA	
Cc1nc(-c2cc(C)n(-c3ccccc3F)c2C)[nH]c1-c1ccccc1	1875391411	PYFJWYDDESIYRS-UHFFFAOYSA-N	345.421	5.599	10	50	EKCA	
Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1Cl)N2	4112557	MYYNCBWMQYJPGO-FHSNZYRGSA-N	331.246	5.402	10	50	EKCA	
CCCC[Sn](CCCC)(CCCC)N=[N+]=[N-]	169811471	JKVRTUCVPZTEQZ-UHFFFAOYSA-N	332.080	5.643	10	50	EKCA	
CC(C)c1ccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)cc1	469149	CFJMANBLKUZSME-UHFFFAOYSA-N	338.432	5.375	10	50	EKCA	
Brc1ccc(/N=N/c2ccc(Br)cc2)cc1	18100532	LTPLLZWVPBTAMH-FOCLMDBBSA-N	340.018	5.627	10	50	EKCA	
C[n+]1c(/C=C/C=C/Nc2ccc3ccccc3c2)ccc2ccccc21	3129748	IXPQPESCRPTHKT-UHFFFAOYSA-O	337.446	5.457	10	50	EKCA	
COc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@H]21	3998630	HUEJRZIDSOSUHH-PZROIBLQSA-N	346.257	5.829	10	50	EKCA	
Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1Cl	94899	OUVQVVPQIMNLLD-UHFFFAOYSA-N	345.851	5.185	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2	101147871	ONJUTHIWGVUHNE-RVKKMQEKSA-N	326.783	5.075	10	50	EKCA	
Brc1ccc(C2Nc3cccc4cccc(c34)N2)cc1	228763	YSRRRCGJBGQBDM-UHFFFAOYSA-N	325.209	5.139	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc13)N2	169617621	DXRNIHSFUZJKKE-SFGWALBWSA-N	342.398	5.575	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc3ccccc13)N2	101124528	DXRNIHSFUZJKKE-LZNRXBQRSA-N	342.398	5.575	10	50	EKCA	
CN(C)c1ccc(C=Cc2sc3ccc4ccccc4c3[n+]2C)cc1	4365691	DTRUZOYPUFQFMH-UHFFFAOYSA-N	345.491	5.115	10	50	EKCA	
Nc1ccc(/N=N/c2ccc(Br)cc2)c2ccccc12	71766981	OLXHSWOFFNPHRA-FMQUCBEESA-N	326.197	5.600	10	50	EKCA	
Nc1nc(-c2ccccc2)c(/N=N/c2cccc3ccccc23)s1	97797804	QAEAFNVULNJJSX-GHVJWSGMSA-N	330.416	5.961	10	50	EKCA	
O=C1c2ccccc2-c2onc3ccc(Nc4ccc(Cl)cc4)c1c23	262418	HLORSWZQASTNNE-UHFFFAOYSA-N	346.773	5.436	10	50	EKCA	
Cc1cccc(NC2=NC(=O)/C(=C\c3ccc(Cl)cc3)S2)c1C	5090780	DZRBLTMLQJVGTM-MHWRWJLKSA-N	342.851	5.039	10	50	EKCA	
CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21	3877501	AGJZCWVTGOVGBS-UHFFFAOYSA-N	327.451	5.041	10	50	EKCA	biogenic,in-vivo
CC1(C)CC(=O)Nc2cc(-c3ccccc3)n(-c3ccccc3)c2C1	2856587	VMWRRIVFEDNFOB-UHFFFAOYSA-N	330.431	5.055	10	50	EKCA	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21	13614473	GWTBAIHFEJIJHZ-CKEIUWERSA-N	326.783	5.075	10	50	EKCA	
Brc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]([C@H]1CC=CCC1)N2	229966634	SIBQPRMYIDHIQZ-WLLUSJSYSA-N	330.269	5.259	10	50	EKCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C/c2ccc(C)o2)SC1=S	2678102	VIFJAQHNQASWNL-NWFCWYBLSA-N	337.510	5.006	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@@H]32)c1	169617162	HIYKAPSJQREYHP-KEYYUXOJSA-N	326.783	5.075	10	50	EKCA	
CCOc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1	510252	GEVNBPJZXLXWIE-UHFFFAOYSA-N	343.430	5.036	10	50	EKCA	
Cc1sc(NCc2cc(Cl)ccc2O)nc1-c1ccc(F)cc1	563464	ZWMRJIYAMJISGK-UHFFFAOYSA-N	348.830	5.229	10	50	EKCA	
COc1cc(/C=C/c2cccs2)cc2c1N(C)C(C)(C)C[C@H]2C	253495656	MROZKMXKJFSALX-MYSGNRETSA-N	327.493	5.649	10	50	EKCA	
CC[C@@H](C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1	4997214	ANMFTXULEPTJJP-JOWZZTKRSA-N	343.430	6.234	10	50	EKCA	
CC(=O)c1ccc(O)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2	468780	XNLLUKGSUWZNBI-GJYPPUQNSA-N	339.822	5.075	10	50	EKCA	
CCCCCN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S	5502655	PQBNDWKLNZYDNW-GHRIWEEISA-N	341.501	5.231	10	50	EKCA	
CCN1C=CC(=CC=C2C=Nc3ccc(OC)cc32)c2ccccc21	1857525199	JFOUZWIMCFWAHD-UHFFFAOYSA-N	328.415	5.232	10	50	EKCA	
CN(C)c1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)cc1	4773653	IQDOOYRFBZVZJF-RLPYSRNMSA-N	329.407	6.583	10	50	EKCA	
O=C(Nc1cccc(N2CCCC2)c1)c1ccccc1-c1ccccc1	5077512	NDGZFRCZOVFWMK-UHFFFAOYSA-N	342.442	5.206	10	50	EKCA	
CC(=O)c1ccc(O)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2	12380084	XNLLUKGSUWZNBI-GPMSIDNRSA-N	339.822	5.075	10	50	EKCA	
Brc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	3899975	PRICPBFUNYHTPR-UHFFFAOYSA-N	349.231	5.894	10	50	EKCA	
COc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@@H]21	13576359	HUEJRZIDSOSUHH-FMTVUPSXSA-N	346.257	5.829	10	50	EKCA	
Brc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@@H]1CC=CCC1)N2	245232329	SIBQPRMYIDHIQZ-TXPWEPMLSA-N	330.269	5.259	10	50	EKCA	
Cc1ccc2cc(C3=C/C(=C/c4cccc(Cl)c4)C(=O)O3)ccc2c1	2925090	RZGVDOPNVBPNMY-GRSHGNNSSA-N	346.813	5.783	10	50	EKCA	
Cc1ccc2ccc([C@@H](Nc3ccccc3)c3ccccc3)c(O)c2n1	15965752	WEENRMPCSWFMTE-NRFANRHFSA-N	340.426	5.450	10	50	EKCA	in-vivo
O=[N+]([O-])c1ccc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@@H]32)cc1	169682378	XYVREAVYUWSPEO-KEYYUXOJSA-N	326.783	5.075	10	50	EKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1	4996753	SNFCLDLIFRJVTA-QURGRASLSA-N	346.346	5.263	10	50	EKCA	
COc1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@@H]21	13633921	KJBXMONKDMKDMS-VBHSOAQHSA-N	346.257	5.829	10	50	EKCA	
Cc1c(Cl)c(C)c(/N=N/c2ccccc2)c(O)c1Br	225438501	YVBRPJLNIAXURK-ISLYRVAYSA-N	339.620	5.840	10	50	EKCA	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccc3ccccc13)[C@H]1CC=C[C@H]21	4758688	GXEYAHWHGILHHG-DJPFJPOOSA-N	342.398	5.575	10	50	EKCA	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2	101119252	YWKBTFYWHHQQLN-FHSNZYRGSA-N	326.783	5.075	10	50	EKCA	
Oc1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1	2833369	XJVWAHMGFGUBSI-UHFFFAOYSA-N	348.405	5.823	10	50	EKCA	
Cc1ccc([C@H](c2ccccc2)C2C(=O)c3ccccc3C2=O)c(C)c1	100367001	MAOVHTGGKZIQJH-NRFANRHFSA-N	340.422	5.131	10	50	EKCA	
Cc1cccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)c1Cl	462290	SSEUCMQZMXBPSK-UHFFFAOYSA-N	339.822	5.123	10	50	EKCA	
Cc1cc2ccc(CN[C@H]3C[C@@H](C)c4c(Cl)ccc(O)c43)cc2[nH]1	1875341203	KQCRVOYJGGESBD-DIFFPNOSSA-N	340.854	5.173	10	50	EKCA	
CCN1C=C/C(=C/C=C2\C=Nc3ccc(OC)cc32)c2ccccc21	334157092	JFOUZWIMCFWAHD-VAQFQWRASA-N	328.415	5.232	10	50	EKCA	
COc1ccc(/N=N/c2nc3ccccc3n2Cc2ccccc2)cc1	3876445	NLECPKVNZCYXDH-WCWDXBQESA-N	342.402	5.509	10	50	EKCA	
Cc1ccc2ccc([C@H](Nc3ccccc3)c3ccccc3)c(O)c2n1	1694070	WEENRMPCSWFMTE-OAQYLSRUSA-N	340.426	5.450	10	50	EKCA	in-vivo
COc1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21	4718521	KJBXMONKDMKDMS-LXIYXOSZSA-N	346.257	5.829	10	50	EKCA	
COc1ccc(Cl)c2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21	478679	JQRBCYRXMJSMHL-QWQRMKEZSA-N	329.802	5.314	10	50	EKCA	
CCN1/C(=C/c2cc[n+](CC)c3ccccc23)C=Cc2ccccc21	2539430	CJRNTVYQEXDVCB-UHFFFAOYSA-N	327.451	5.041	10	50	EKCA	
Cc1ccsc1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O	1091474	RTNUVSOQTCGRTB-GQVHDAKQSA-N	345.514	5.019	10	50	EKCA	
COc1ccc(/N=N/c2ccc(N3Cc4ccccc4C3)cc2C)cc1	4774688	NBHOTBPINARUCW-WCWDXBQESA-N	343.430	5.939	10	50	EKCA	
CN(C)c1ccc(/C=C(/c2ccccc2)c2nc3ccccc3[nH]2)cc1	12374304	GTVXBBNRUIYXBC-SILNSSARSA-N	339.442	5.218	10	50	EKCA	
CCc1ccc(-n2nc(C)c(/N=N/c3cccc([N+](=O)[O-])c3)c2C)cc1	17070457	HXJOSUOZVAMIRS-QZQOTICOSA-N	349.394	5.375	10	50	EKCA	
Oc1ccc(-c2ccccc2)cc1CNC12CC3CC(CC(C3)C1)C2	5179289	OUMRNKSTLMHUAQ-UHFFFAOYSA-N	333.475	5.118	10	50	EKCA	
CCCCCCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S	5502025	DPCLAUQEJPEXDG-SDNWHVSQSA-N	339.913	5.122	10	50	EKCA	
CCN(CC)c1ccc([C@H]2Nc3ccccc3C(CC)(CC)O2)cc1	3617946	NHHNMFAIGVYECQ-NRFANRHFSA-N	338.495	5.689	10	50	EKCA	
CN(C)c1ccc([C@H]2CC(c3cccs3)=NN2c2ccccc2)cc1	45068150	LZAGMWZBCKOOMI-HXUWFJFHSA-N	347.487	5.170	10	50	EKCA	
CC(C)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2	201987691	RWGOYNCGDIHCFK-LVCYWYKZSA-N	333.431	5.335	10	50	EKCA	
Cc1ccccc1Nc1ccc2noc3c2c1C(=O)c1ccccc1-3	265959	CYJXLSBGNCDSAK-UHFFFAOYSA-N	326.355	5.091	10	50	EKCA	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc3ccccc13)N2	101124505	GXVKXTHXJJXWEO-JUXOCIIHSA-N	341.410	5.365	10	50	EKCA	
COc1ccc(Cl)c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21	302494	JQRBCYRXMJSMHL-PMUMKWKESA-N	329.802	5.314	10	50	EKCA	
Cc1cc([N+](=O)[O-])ccc1N/N=N/c1ccc(Cl)c(Cl)c1	4951206	XSARSFVJAJNELS-UHFFFAOYSA-N	325.155	5.321	10	50	EKCA	
CCC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c(O)ccc2ccccc12	308475	SYPGMTTVMLIBER-QHCPKHFHSA-N	347.458	5.284	10	50	EKCA	
Clc1ccccc1[C@@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@@H]21	4321212	NUTFFTIAYAJRGC-PNLZDCPESA-N	331.846	6.320	10	50	EKCA	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc3ccccc13)N2	111442385	GXVKXTHXJJXWEO-ZWCUEREDSA-N	341.410	5.365	10	50	EKCA	
Cc1ccc([C@@H](NC(=O)CC(C)C)c2c(O)ccc3ccccc23)cc1	379090	FKOJPBXMTMTTCN-HSZRJFAPSA-N	347.458	5.106	10	50	EKCA	
O=C(/C=C/c1ccccc1)Nc1ccc(N=Nc2ccccc2)cc1	257345131	DHYCVNULLGWOSW-AEEHWOJPSA-N	327.387	5.754	10	50	EKCA	
CN(C)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1	1672243	LTGRDWFVGBZDIR-UHFFFAOYSA-N	339.442	5.477	10	50	EKCA	
CCCCCCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S	5502019	GWYQBHCPIIFPGO-GHRIWEEISA-N	347.549	5.592	10	50	EKCA	
Cc1c(C(=O)O)ccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21	4140605	LPMBESPHZMRLCH-TXPKVOOTSA-N	339.822	5.173	10	50	EKCA	
CN1CCC(Nc2ccc(/N=N/c3ccccc3)c3c2CCCC3)CC1	59719263	OZPZJTPINORJST-OCOZRVBESA-N	348.494	5.487	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@H]32)c1	4321188	SBXQTXXILVHMSZ-JQVVWYNYSA-N	342.398	5.575	10	50	EKCA	
CCCCCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S	5502054	KHMWFQAYAWAQPS-SDNWHVSQSA-N	339.913	5.122	10	50	EKCA	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1c(F)cccc1Cl)N2	4018855	SCUOKCBFDYYYOU-FTLABTOESA-N	343.785	5.004	10	50	EKCA	
Cc1nn(-c2ccccc2)c(C)c1/N=N/c1ccc(Cl)c(Cl)c1	17070453	HHCUTNQGCKMYFS-QZQOTICOSA-N	345.233	6.211	10	50	EKCA	
CC(C)COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2	4844718	HIPDAEFSOQJFGG-DXIQSLLYSA-N	347.458	5.326	10	50	EKCA	
O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)c(Cl)c1	4991262	XLTMWFMRJZDFFD-VHEBQXMUSA-N	327.727	5.522	10	50	EKCA	in-vitro
Cc1ccc(-n2nc(C)c(/N=N/c3cccc([N+](=O)[O-])c3)c2C)c(C)c1	17070454	NJBBCDBOVMPJEE-QZQOTICOSA-N	349.394	5.430	10	50	EKCA	
CC(C)N(C)c1ccc(/N=N/c2ccc(Br)cc2)cc1	4774724	ZIVLTYFCTSNGCF-VHEBQXMUSA-N	332.245	5.709	10	50	EKCA	
Cc1ccccc1/N=N/c1ccc(NC(=O)c2ccccc2)c(C)c1	3896964	GLERRXAHDZJSHM-WCWDXBQESA-N	329.403	5.971	10	50	EKCA	
CN(C)c1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1	3898207	IBLISPOQVZVSMS-QHCPKHFHSA-N	341.458	5.108	10	50	EKCA	
CN(Cc1ccccc1O)c1cc(C(F)F)nc2ccc(Cl)cc12	2325759398	GCGRXTPMPCNUAD-UHFFFAOYSA-N	348.780	5.168	10	50	EKCA	
COc1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@@H]21	13633923	KJBXMONKDMKDMS-VFVRVIDISA-N	346.257	5.829	10	50	EKCA	
Cc1ccc(/C=C2\SC(=S)N(c3cccc(C)c3C)C2=O)cc1	16677638	LCRLUUKOBZLYPX-BOPFTXTBSA-N	339.485	5.018	10	50	EKCA	
CCOc1ccc(CNc2ccc3c(c2)ncn3C2CCCCC2)cc1	6690904	LXNYYQRECNQEAE-UHFFFAOYSA-N	349.478	5.552	10	50	EKCA	
Cc1cccc(Nc2ccc3noc4c3c2C(=O)c2ccccc2-4)c1	100430259	AKPJIQNCUBOTQL-UHFFFAOYSA-N	326.355	5.091	10	50	EKCA	
O=[N+]([O-])c1cccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@H]32)c1	4321187	SBXQTXXILVHMSZ-KNKQGSTJSA-N	342.398	5.575	10	50	EKCA	
COc1cccc2c1N[C@H](c1cccc3ccccc13)[C@H]1CC=C[C@H]21	4852938	SKKQABGIWDFDEH-LQBOVUBWSA-N	327.427	5.675	10	50	EKCA	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccc3ccccc13)[C@H]1CC=C[C@@H]21	5741290	GXEYAHWHGILHHG-PLMTUMEDSA-N	342.398	5.575	10	50	EKCA	
COc1cccc(/C=C2/C=C(c3ccc4cc(C)ccc4c3)OC2=O)c1	434244	YKUSKZXNBUSMOQ-JAIQZWGSSA-N	342.394	5.138	10	50	EKCA	
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2C=CC[C@H]21	101164127	NJPIZHHLAIMUSN-SNUQEOBHSA-N	326.783	5.075	10	50	EKCA	
Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2	4112560	MYYNCBWMQYJPGO-SNUQEOBHSA-N	331.246	5.402	10	50	EKCA	
Oc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1O	275239	IMWNOAJRQNURFJ-UHFFFAOYSA-N	341.410	5.345	10	50	EKCA	
Oc1ccc(NCc2cccc(OCc3ccccc3Cl)c2)cc1	359748	LLFFNIRWYVHJGS-UHFFFAOYSA-N	339.822	5.237	10	50	EKCA	
CCCn1cnc2cc(NCc3ccc(Cl)cc3Cl)ccc21	3907438	PWEPSIFNTIQCNN-UHFFFAOYSA-N	334.250	5.365	10	50	EKCA	
COc1ccc([N+](=O)[O-])cc1Nc1c2ccccc2nc2ccccc12	8648896	PKTDIPACDGKPJY-UHFFFAOYSA-N	345.358	5.048	10	50	EKCA	
Oc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1O	1149016	HBKZMXMDUOPHJE-UHFFFAOYSA-N	334.400	5.118	10	50	EKCA	
CC(C)COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2	12382326	HIPDAEFSOQJFGG-XQBPLPMBSA-N	347.458	5.326	10	50	EKCA	
O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc(Cl)cc1	17723506	FHIQJJSQNOTYPS-GHVJWSGMSA-N	335.794	6.008	10	50	EKCA	
COc1ccc(/C=C2/C=C(c3ccc4cc(C)ccc4c3)OC2=O)cc1	434153	UFNNRMXENBVSIJ-NDENLUEZSA-N	342.394	5.138	10	50	EKCA