smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)c1ccc(C(=O)OC)c2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@H]21	4237848	GOJPJRTVUUKVBZ-QIBSRJKCSA-N	331.324	1.798	10	50	EDCA	
COc1ccc(N2CCN(C(=O)C[C@H]3CNCCO3)CC2(C)C)cc1	91745265	ZBCHIEJRVHYJLO-KRWDZBQOSA-N	347.459	1.501	10	50	EDCA	
Cn1c(Sc2ncc([N+](=O)[O-])s2)nnc1[C@H]1CCCNC1	192457905	WAABZVDHCICNNA-ZETCQYMHSA-N	326.407	1.798	10	50	EDCA	
CN(C)C/C=C/C(=O)NCc1ccc(N2CCN3CCC[C@H]3C2)cc1	1875379770	WJHALOSEUMRSHO-OQBYNLHGSA-N	342.487	1.705	10	50	EDCA	
Cn1c(O)nnc1CCNC1CCN(c2ccc3c(c2)CCC3)CC1	1506427259	LIRQFFGSQYAGNP-UHFFFAOYSA-N	341.459	1.811	10	50	EDCA	
O=C(NCc1c(O)cccc1O)c1ccccc1CN1CCOCC1	952995299	HRQROBWQNOXGLU-UHFFFAOYSA-N	342.395	1.860	10	50	EDCA	
COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(OC)c1	1005001	PASSBNGUBKVNBZ-VZUCSPMQSA-N	339.394	1.990	10	50	EDCA	
COC(=O)[C@@H]1CCCC[C@H]1S(=O)(=O)NCCc1ccc(N)cc1	253415916	CFWNDKWZMDVXGC-HUUCEWRRSA-N	340.445	1.463	10	50	EDCA	
COc1ccc(N2CCC(NCCn3nc(O)ccc3=O)CC2)cc1	67642732	VGKWKCQDPMNGQA-UHFFFAOYSA-N	344.415	1.216	10	50	EDCA	
C[C@H](NC(=O)c1cc(CN2CCOCC2)on1)c1ccccc1O	67852450	MEJVHBNCFXDUIJ-LBPRGKRZSA-N	331.372	1.703	10	50	EDCA	
COc1ccc(N2CCN(CC(=O)Nc3nccs3)CC2)cc1	35427079	QAMZMTWSDIMPJQ-UHFFFAOYSA-N	332.429	1.912	10	50	EDCA	
NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C[C@@H]3CCCO3)cc2)C1	229568060	CFCNRPCSSLMTBI-WBVHZDCISA-N	345.443	1.574	10	50	EDCA	
O=C(O)[C@@H]1COCCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C1	1772815764	VQNQBGUNUJMUJO-ZDUSSCGKSA-N	348.399	1.417	10	50	EDCA	
COc1ccc(N2CCN(CC(=O)NCc3ccco3)CC2)cc1	55069644	AABXTUMOZQNJHC-UHFFFAOYSA-N	329.400	1.727	10	50	EDCA	
CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1	13479985	WBLRWQFVVHCCLM-ATNYBXOESA-N	328.368	1.119	10	50	EDCA	
COCCN1CC[C@H](CN(C)C(=O)NCc2ccc(O)cc2O)C1	534640772	BFQMKINZBFJVAO-CYBMUJFWSA-N	337.420	1.208	10	50	EDCA	
CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@](C)(C(=O)O)N[C@H]2c1ccccc1O	245254838	CKKSMJUTOODXSR-MOROJQBDSA-N	346.383	1.281	10	50	EDCA	
C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1CCCN1C1CCOCC1	183462013	IVDFPAGULCSTQR-CJNGLKHVSA-N	348.443	1.788	10	50	EDCA	
CNC(=O)CN1CCC[C@@H](N2CCN(c3ccc(OC)cc3)CC2)C1	72165828	MTISRKJTQLGVNH-QGZVFWFLSA-N	346.475	1.028	10	50	EDCA	
COc1ccc(N2CCC(N3CCN(C)[C@H](CCO)C3)CC2)cc1	104428120	IYVPUYIOLUAHBW-GOSISDBHSA-N	333.476	1.662	10	50	EDCA	
Oc1ccc(-c2ncccn2)cc1CN1CCN(c2ncccn2)CC1	20916505	PPYHVKOOIDPGDB-UHFFFAOYSA-N	348.410	1.961	10	50	EDCA	
CC[C@@H](NCc1cc(Cl)cc(F)c1O)C(=O)N1CCOCC1	1461265452	OMXBQMNLAYOULO-CYBMUJFWSA-N	330.787	1.912	10	50	EDCA	
O=C(O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	3884699	VBKASXGVBZDKSY-UHFFFAOYSA-N	338.297	1.799	10	50	EDCA	
O=C(/C=C/c1ccc(N2CCOCC2)cc1)N1C[C@@H](O)C2(CC2)C1	368727719	KPAINAPACHQWTR-ZNNBYXKUSA-N	328.412	1.520	10	50	EDCA	
O=C1/C(=C\c2cccnc2)SC(=S)N1CCN1CCOCC1	2332237360	IMINPSUZVVCMTG-JLHYYAGUSA-N	335.454	1.615	10	50	EDCA	
C[C@@H](Cn1cncn1)C(=O)NCc1ccc(N2CCOCC2)cc1	23367943	OBZNLGOGLSNTOU-AWEZNQCLSA-N	329.404	1.067	10	50	EDCA	
O[C@]1(Cn2ccnn2)CCN(Cc2ccc(N3CCCCC3)cc2)C1	794154473	BPXRLFXWTPMMFH-LJQANCHMSA-N	341.459	1.905	10	50	EDCA	
CCCCCCN1C(=O)NC(=O)/C(=C/N[C@@H]2CCCC[C@H]2N)C1=O	137517918	MIKUAYLWFXGCHG-QDLRVKAISA-N	336.436	1.389	10	50	EDCA	
COc1ccc(N2CCN(C(=O)COc3ncccn3)CC2)cc1	82230465	XURXIWILOYWJTG-UHFFFAOYSA-N	328.372	1.213	10	50	EDCA	
C[C@@]1(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CCCCN1	237594657	RYEWOYFEQAYEHU-IBGZPJMESA-N	349.450	1.935	10	50	EDCA	
CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)C(=O)NC1=S	441005	DWSLSKFMQSTDCG-SDNWHVSQSA-N	329.425	1.933	10	50	EDCA	
COc1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1	451615	BCGNRQQCLBFTFI-ZROIWOOFSA-N	326.308	1.950	10	50	EDCA	
C[C@H]1CCc2cc(F)ccc2N1C=C1C(=O)N(C)C(=O)N(C)C1=O	3463560	INURLZJMJKVGMO-JTQLQIEISA-N	331.347	1.901	10	50	EDCA	
CN(C)C(=O)CN1CCC(NCc2cc(Cl)cc(F)c2O)CC1	1308245807	KZYBPHGVWZYTCT-UHFFFAOYSA-N	343.830	1.827	10	50	EDCA	
COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1)CC2	299802827	WUFLIVUCLYZLQI-STQMWFEESA-N	331.376	1.629	10	50	EDCA	
Cn1nncc1/C=C/c1nc2ccccc2c(=O)n1CCCC(=O)O	1775996527	YINHSUGNFXVLGJ-CMDGGOBGSA-N	339.355	1.560	10	50	EDCA	
CCOc1cc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)on1	881853413	VJWNQXLOQDMXJX-UHFFFAOYSA-N	344.415	1.755	10	50	EDCA	
O=C1NC(=O)C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N1	2891471	REOBGWBQLJKHPG-UHFFFAOYSA-N	326.264	1.394	10	50	EDCA	
CN1CCN(C2=NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)CC1	19842419	MVQNHKGAFFBNKR-RAXLEYEMSA-N	332.385	1.813	10	50	EDCA	
O[C@@]1(Cn2ccnn2)CCN(Cc2ccc(N3CCCCC3)cc2)C1	794154471	BPXRLFXWTPMMFH-IBGZPJMESA-N	341.459	1.905	10	50	EDCA	
COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1	4117254	BTOPSOQDDAFROP-OAHLLOKOSA-N	333.388	1.570	10	50	EDCA	
CN(C)c1ccc(CN[C@@H]2CCC(=O)N(C)[C@H]2c2ccnn2C)cc1	922407338	VOBGWVKDOXRWNK-VQIMIIECSA-N	341.459	1.938	10	50	EDCA	
CN1C(=O)/C(=C/c2ccccc2OS(C)(=O)=O)SC1=S	3000627	GIXPNKIYBXMBGC-YFHOEESVSA-N	329.424	1.856	10	50	EDCA	
O=C(O)[C@@H]1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	178266853	ILFBLSDZMPXDTG-YFCVBGDOSA-N	330.384	1.470	10	50	EDCA	
COc1ccc(N2CN=c3s/c(=C\c4ccco4)c(=O)n3C2)cc1	88159	UERNNVQEZNZMIJ-DHDCSXOGSA-N	341.392	1.395	10	50	EDCA	
COc1ccc(CN[C@@H]2CCN(S(C)(=O)=O)C[C@H]2C)cc1C	252671769	OEMSQGFYHCOFNQ-UKRRQHHQSA-N	326.462	1.763	10	50	EDCA	
COc1cc([C@@H](CC(N)=O)c2oc(C)cc(=O)c2O)cc(O)c1O	217819828	NTRLTCVLXUIGMR-SECBINFHSA-N	335.312	1.081	10	50	EDCA	biogenic
COc1ccc(N2CCN(C(=O)C[C@@H]3CNCCO3)CC2(C)C)cc1	91745264	ZBCHIEJRVHYJLO-QGZVFWFLSA-N	347.459	1.501	10	50	EDCA	
Cn1cccc1/C=C1\C(=O)NC(=S)N(c2ccccc2F)C1=O	309673	MFMARZZDMBQGTG-PKNBQFBNSA-N	329.356	1.996	10	50	EDCA	
COc1ccc(CN[C@H]2CCN(S(C)(=O)=O)C[C@H]2C)cc1C	252671768	OEMSQGFYHCOFNQ-HIFRSBDPSA-N	326.462	1.763	10	50	EDCA	
COC(=O)c1ccc(O)c([C@@H](C(=O)O)N2Cc3ccccc3C2=O)c1	2356147558	BYEASTQIRIGGNX-HNNXBMFYSA-N	341.319	1.961	10	50	EDCA	
c1ncn(C[C@H]2CCCN2Cc2ccc(N3CCOCC3)cc2)n1	359976471	HPSPNLBKPRCDOA-GOSISDBHSA-N	327.432	1.779	10	50	EDCA	
Cc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)o1	13153773	FXBANHZGPICQGQ-ISAHRAOESA-N	343.451	1.976	10	50	EDCA	
COc1ccc(N2CCN(C(=O)CN3CCOC3=O)[C@H](C)C2)cc1	77341399	VKUJISYIZOSPHY-CYBMUJFWSA-N	333.388	1.185	10	50	EDCA	
CCCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC	2899640	CSHNVUOEWAZKLO-UHFFFAOYSA-N	334.397	1.788	10	50	EDCA	
CNC(=O)C[C@@H](C)N(C)C1CCN(c2ccc3c(c2)OCO3)CC1	65508293	ZEFZHEZOPWIQLW-CYBMUJFWSA-N	333.432	1.841	10	50	EDCA	
CC(=O)N[C@H]1[C@H](N=[N+]=[N-])O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O	5234412	PEVZMZIOLKXJNJ-OJVARPOJSA-N	334.332	1.001	10	50	EDCA	biogenic
CC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F	226354866	SIJKQYATNINFOZ-DYEKYZERSA-N	345.321	1.563	10	50	EDCA	
COC(=O)c1cn(CCc2ccc(O)c(O)c2)cc2c(=O)[nH]nc1-2	253413224	UEAJXTIDPQDSRU-UHFFFAOYSA-N	329.312	1.117	10	50	EDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1CCCCN1	238154592	INOBKGDKLCQESM-MRXNPFEDSA-N	335.423	1.545	10	50	EDCA	
CC(=O)N1C[C@@H]2CN(Cc3cc(Cl)ccc3O)C[C@]2(C(=O)O)C1	209835264	BYCSSLXGNRZOGK-LRDDRELGSA-N	338.791	1.411	10	50	EDCA	
COCCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1C	2998429	QLPPWOLWVBFCPN-UVTDQMKNSA-N	346.339	1.914	10	50	EDCA	
COc1ccc(CCNC=C2C(=O)OC(C)(C)OC2=O)cc1OC	2582206	GTLWGXHYGYVFIV-UHFFFAOYSA-N	335.356	1.556	10	50	EDCA	
COC(=O)c1coc(CN2CC3(C2)CN(c2ccc(OC)cc2)C3)n1	2356136279	NJIOQDSPQPVFMJ-UHFFFAOYSA-N	343.383	1.792	10	50	EDCA	
COCCCNC(=O)C1CCN(Cc2cccc(OC)c2O)CC1	15855983	PKLXGMJWXDSNAK-UHFFFAOYSA-N	336.432	1.766	10	50	EDCA	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)cc([N+](=O)[O-])c1O	19843122	RWENLDVWQRURMT-NSHDSACASA-N	337.288	1.110	10	50	EDCA	
COc1ccc(N2CCN(C(=O)CC3CCNCC3)CC2)cc1F	237265513	FGSCLHBSTNSIKG-UHFFFAOYSA-N	335.423	1.873	10	50	EDCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OC(C)C	2949576	KWAPLUGXMFGVPI-UHFFFAOYSA-N	338.747	1.885	10	50	EDCA	
CN(C)c1ccc(C=c2sc3nc(-c4ccncc4)nn3c2=O)cc1	254745498	GRWWGWACIFXSMW-UHFFFAOYSA-N	349.419	1.827	10	50	EDCA	
CCOC(=O)c1c[nH]c(=NCc2ccc(N3CCC(O)CC3)cc2)o1	2325797185	YKKNQGVROKKCES-UHFFFAOYSA-N	345.399	1.846	10	50	EDCA	
CC(=O)c1cc(F)cc(CN2[C@H]3C[C@H]4[C@H]([C@@H]3O)[C@@H]3C[C@H]4[C@@H](O)[C@H]32)c1O	252535818	GYOSPEPVSDQJBN-GZKPBJDXSA-N	347.386	1.294	10	50	EDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCN=[N+]=[N-]	15784280	OQHIMLOZSDFRID-UHFFFAOYSA-N	332.361	1.690	10	50	EDCA	in-vitro
CN1C(=O)NC(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O	5061819	AOLLMUCGNRVSFP-LCYFTJDESA-N	340.295	1.477	10	50	EDCA	
O=C1NC(=O)C(=Cc2nc(-c3cccs3)n3ccccc23)C(=O)N1	7998474	FGRHVZDPSUHPOJ-UHFFFAOYSA-N	338.348	1.812	10	50	EDCA	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)cc([N+](=O)[O-])c1O	19843120	RWENLDVWQRURMT-LLVKDONJSA-N	337.288	1.110	10	50	EDCA	
CN1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1C(=O)O	240936880	SFHCLFGFYWSVPS-HNNXBMFYSA-N	347.415	1.085	10	50	EDCA	
Cc1c(/C=C2/C(=O)NC(=O)N=C2O)c(=O)n(-c2ccccc2)n1C	2981574	NKPQANDNJFQHDW-UHFFFAOYSA-N	326.312	1.074	10	50	EDCA	
COC(=O)C1=C(C)N(Cc2ccc3c(c2)OCO3)C(=O)/C1=C\N(C)C	1406730	KJLUJUODUYDSCX-LCYFTJDESA-N	344.367	1.650	10	50	EDCA	
CN1C(=O)C(=Cc2cc(Cl)cc([N+](=O)[O-])c2O)C(=O)N(C)C1=O	15016076	BJIXECGERQBCHE-UHFFFAOYSA-N	339.691	1.388	10	50	EDCA	
Cc1ccc(O)c(CN[C@H]2CCC(=O)N(C)[C@@H]2c2ccnn2C)c1	922403721	BIABWSLNGJHNSM-KSSFIOAISA-N	328.416	1.886	10	50	EDCA	
CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1	44401008	NJUKOIUFDVWCIH-CQSZACIVSA-N	339.461	1.040	10	50	EDCA	
COc1cc(Cl)c(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC	4755127	UMZBEEUIZYDXEV-UHFFFAOYSA-N	338.747	1.791	10	50	EDCA	
C[C@@H](NC(=O)c1cc(CN2CCOCC2)on1)c1ccccc1O	67852451	MEJVHBNCFXDUIJ-GFCCVEGCSA-N	331.372	1.703	10	50	EDCA	
CC(=O)O[C@H]1[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103619636	SQKWPVVWVBKSIG-CSPFCNMYSA-N	340.296	1.543	10	50	EDCA	
COc1cccc(CNC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)c1O	769508265	UJIAMKZNDHVKTM-UHFFFAOYSA-N	346.295	1.968	10	50	EDCA	
O=C(CN1CCCC[C@H](O)C1=O)NCc1ccc(N2CCCC2)cc1	818720888	TYHSIQGPMQBXCE-KRWDZBQOSA-N	345.443	1.276	10	50	EDCA	
CN1C(=O)C(=CNC[C@@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)N(C)C1=O	22589694	UETZUGMWJJUFBP-GTNSWQLSSA-N	337.420	1.088	10	50	EDCA	
CCc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)on1	1875289106	STCFEGRAIPHBOS-UHFFFAOYSA-N	328.372	1.103	10	50	EDCA	
CN1CCN(c2ccc(CNC(=O)c3ccc(C(N)=O)o3)cc2)CC1	881852415	OZRQWONPQYAEOG-UHFFFAOYSA-N	342.399	1.060	10	50	EDCA	
CNC(=O)C[C@H]1C(=O)NCCN1Cc1cc(C(C)(C)C)ccc1O	67490572	HKFKNOAFUUWWME-AWEZNQCLSA-N	333.432	1.126	10	50	EDCA	
COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1	112555	WJFSGQWGAKNJPQ-WDZFZDKYSA-N	333.340	1.673	10	50	EDCA	
Nc1ccc(CC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)cc1	161002349	PHJLSWDPVJAITH-UHFFFAOYSA-N	341.386	1.821	10	50	EDCA	
O=C(CNCCCO)Nc1cccc2c1C(=O)c1ccccc1C2=O	4744375	LGQSLAAFDHGHFY-UHFFFAOYSA-N	338.363	1.373	10	50	EDCA	
NC[C@H]1CCCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	131145508	VCRNJSOFBJMAOM-AHKGRUIUSA-N	329.444	1.876	10	50	EDCA	
CCN(CC)CCN/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O	100365944	QPWOBJKFBRHJSP-QINSGFPZSA-N	344.415	1.080	10	50	EDCA	
COCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C1C	3005441	BDGKBMPVLQCALN-UVTDQMKNSA-N	346.339	1.914	10	50	EDCA	
O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2	308650	BKBURBXAKNDAPN-UHFFFAOYSA-N	335.337	1.987	10	50	EDCA	
O=C1NC(=O)C(=Cc2cccc(OC(=O)c3cccs3)c2)C(=O)N1	2946208	LFJGLGGUYLFFCF-UHFFFAOYSA-N	342.332	1.717	10	50	EDCA	
COc1ccc(N(CC(=O)O)CC(=O)NCc2cccnc2)cc1	34926469	PAXIFEVTPOMYRR-UHFFFAOYSA-N	329.356	1.298	10	50	EDCA	
O=C(O)C1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)CC1	178178544	HATDIXOQEJPUAO-ZZXKWVIFSA-N	344.411	1.860	10	50	EDCA	
COc1ccc(CN2CCc3nnc([C@H]4CCCO4)n3CC2)c(O)c1	19300976	PNSPAJPOMFNQEV-MRXNPFEDSA-N	344.415	1.902	10	50	EDCA	
CCc1cc(N2CCC(NC(=O)Cc3ccc(N)cc3)CC2)ncn1	237115879	MJKHIYMXXNBBHO-UHFFFAOYSA-N	339.443	1.949	10	50	EDCA	
O=C(c1ccccc1F)N1CCN(C(=O)c2cccc(O)c2O)CC1	408515149	VKXVZKRCBZHNJX-UHFFFAOYSA-N	344.342	1.835	10	50	EDCA	
CC(=O)N1C[C@H]2CN(Cc3cc(Cl)ccc3O)C[C@@]2(C(=O)O)C1	65373820	BYCSSLXGNRZOGK-MLGOLLRUSA-N	338.791	1.411	10	50	EDCA	
COc1cc(OC)c(OC)cc1/C=C1\SC(=S)N(N)C1=O	15015647	HSNGHYFPLNOIRS-WZUFQYTHSA-N	326.399	1.787	10	50	EDCA	
COc1ccc(N2CC3(CN(C(=O)c4ccc5nn[nH]c5c4)C3)C2)cc1	2100557348	ZWRAIIGVPQPESV-UHFFFAOYSA-N	349.394	1.929	10	50	EDCA	
O=C1/C(=C\c2ccco2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	4825799	GXKQTSQNBJJWKH-QMEHYBMDSA-N	329.424	1.668	10	50	EDCA	
O=C(O)[C@H]1CCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	238076992	DNYGMUALMMAMFW-CDVVCGDMSA-N	330.384	1.612	10	50	EDCA	
COCCN(CC(=O)O)C(=O)/C=C/c1ccc(N2CCOCC2)cc1	328596300	DPRQTABLAUFTSB-QPJJXVBHSA-N	348.399	1.096	10	50	EDCA	
COc1ccc(N2CCN(C(=O)[C@@H]3[C@H]4CNC[C@H]43)CC2(C)C)cc1	102792933	TVWSFUORIYHSOV-FVQHAEBGSA-N	329.444	1.588	10	50	EDCA	
CNC(=O)c1cncc(/C=C/C(=O)N2C[C@H](C)Oc3ncccc32)c1	158725856	VWKBHVJXTHHYKX-FYJFLYSWSA-N	338.367	1.664	10	50	EDCA	
O=C(C1CC1)N1C[C@H]2CN(Cc3ccc(F)cc3O)C[C@@]2(C(=O)O)C1	65383240	KXVPRIAKXPSIKQ-FZKQIMNGSA-N	348.374	1.286	10	50	EDCA	
C[C@H]1C[C@@H](N)CCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	237513787	XWRZURQWCXUODF-FWLFOBHPSA-N	329.444	1.875	10	50	EDCA	
COc1ccc(CN[C@@H](C)c2nncn2C)cc1Cn1cncn1	952869633	XCGRCPAPEQNCLR-LBPRGKRZSA-N	327.392	1.314	10	50	EDCA	
Oc1ccc(Cl)cc1CN1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1	11710153	DFCPBFSZKJMYRK-NVXWUHKLSA-N	340.851	1.438	10	50	EDCA	
Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O	503441	SEDVDJJYSXHYLU-ZROIWOOFSA-N	327.315	1.826	10	50	EDCA	
CN(C)c1ccc(CNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1	44401011	NJUKOIUFDVWCIH-AWEZNQCLSA-N	339.461	1.040	10	50	EDCA	
Cn1cc(CCNC2CCN(c3ccc4c(c3)OCO4)CC2)cn1	584895364	ISZODHOPUOHHQG-UHFFFAOYSA-N	328.416	1.950	10	50	EDCA	
CCc1c(C)nc(N2CCN(c3ccc(OC)cc3)CC2)[nH]c1=O	13119475	DNPPCHVDKCYLGI-UHFFFAOYSA-N	328.416	1.976	10	50	EDCA	
CN1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccc3c(c2)CCCN3C)C1	1616064436	FCMOUDGAFUFWBL-WMZOPIPTSA-N	331.460	1.340	10	50	EDCA	
C#CCn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc21	105314	BRHMQIOIWWIXJG-UHFFFAOYSA-N	337.404	1.873	10	50	EDCA	
CCCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC	2744898	ZIYHHDAHWZYBTO-UHFFFAOYSA-N	332.356	1.918	10	50	EDCA	
CC1(C)OCC([N+](=O)[O-])(/[N+]([O-])=N/S(=O)(=O)c2ccccc2)CO1	19321223	ZYBHXWLPBVQGQH-YPKPFQOOSA-N	345.333	1.094	10	50	EDCA	
C[C@H](O)[C@@H]1CCN(C(=O)C(=O)NCc2ccc(N3CCCC3)cc2)C1	283305857	UIOLJBGKTHECPP-GOEBONIOSA-N	345.443	1.132	10	50	EDCA	
CN1C(=O)NC(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O	5061584	MTSWJDHXTLFKFI-LCYFTJDESA-N	340.295	1.477	10	50	EDCA	
CN1C(=O)C(=CNC[C@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)N(C)C1=O	22589700	UETZUGMWJJUFBP-APPDUMDISA-N	337.420	1.088	10	50	EDCA	
COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC	966836	YRODMNNSVWBMBR-IZZDOVSWSA-N	339.394	1.990	10	50	EDCA	
CC(C)(C)OC(=O)NOCCOCCOCCOCCN=[N+]=[N-]	258833940	NMMKIEUJNULAEQ-UHFFFAOYSA-N	334.373	1.803	10	50	EDCA	in-vitro
CN1C(=O)C(=CNCCOc2ccc(Cl)cc2)C(=O)N(C)C1=O	6083196	QKOFOCPYRBUOCH-UHFFFAOYSA-N	337.763	1.243	10	50	EDCA	
Cc1ccccc1N1C(=O)/C(=C\NC[C@@H]2CCCO2)C(=O)NC1=S	5687297	UHMOUURKNMAILV-IXJPEXDMSA-N	345.424	1.395	10	50	EDCA	
NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@H]3CCOC3)cc2)C1	241383371	MUVLWVLGEWBJEI-CABCVRRESA-N	331.416	1.041	10	50	EDCA	
O=C1NC(=O)N(C[C@@H]2CCCO2)C(=O)/C1=C\Nc1ccccc1Cl	100401561	WHMKZDCNZZHVDS-DFYQSJSGSA-N	349.774	1.893	10	50	EDCA	
Cc1c(CCNC(=O)[C@H]2C[C@H](N)[C@@H](O)C2)c2cccc3c2n1CCC3	1857711098	HBCNOYSICPUCJE-WBAXXEDZSA-N	341.455	1.653	10	50	EDCA	
Cc1nsc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)n1	170595840	YTROYQHGKALDHK-UHFFFAOYSA-N	332.429	1.955	10	50	EDCA	
COc1ccc(N2CCC(N3CCN(C)[C@@H](CCO)C3)CC2)cc1	19225273	IYVPUYIOLUAHBW-SFHVURJKSA-N	333.476	1.662	10	50	EDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1CSCN1	238154564	KDBYDOQUMOFVGY-AWEZNQCLSA-N	339.436	1.066	10	50	EDCA	
OC[C@@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)CC[C@@H]1O	2356161012	CCDPPOMNOAFAPP-PXNSSMCTSA-N	330.472	1.819	10	50	EDCA	
Cc1c(CCNC(=O)CS(C)(=O)=O)c2cccc3c2n1CCC3	670437962	QJIZSFVXPYVUFH-UHFFFAOYSA-N	334.441	1.599	10	50	EDCA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1O	444178	QLLVOJGQFBZDNR-UHFFFAOYSA-N	326.761	1.359	10	50	EDCA	
C[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S	1237636	SQTWVYNREXHISB-AKIGOBDWSA-N	334.378	1.683	10	50	EDCA	
O=C1/C(=C\c2cccnc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	4994022	SPNNEPQLTTUSOV-OTXQMUPVSA-N	340.451	1.470	10	50	EDCA	
COC(=O)c1sc2cc(=O)n(-c3ccc(OC)cc3)nc2c1O	3052917	UEDFVFZENCBEAV-UHFFFAOYSA-N	332.337	1.948	10	50	EDCA	
COCCN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)C(C(=O)OC)=C1C	1833555	KGZIYQNYFIMAJP-UVTDQMKNSA-N	345.351	1.704	10	50	EDCA	
CN1N[C@H](c2ccccc2O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21	238901383	LUAULCKNWSNUHE-OAGGEKHMSA-N	329.400	1.570	10	50	EDCA	
O=C1N=C(O)/C(=C/c2ccccc2I)C(=O)N1	4159336	FTTBXQGJYNDWMU-UHFFFAOYSA-N	342.092	1.881	10	50	EDCA	
COc1ccc(OC)c([N+](=O)[O-])c1C=C1C(=O)N(C)C(=O)N(C)C1=O	1402253	SFYGMLCAJHDJHN-UHFFFAOYSA-N	349.299	1.046	10	50	EDCA	
O=C1c2ccccc2C(=O)c2c(NCCCO)ccc(NCCO)c21	5117468	XWIBNOGPNKMAPE-UHFFFAOYSA-N	340.379	1.661	10	50	EDCA	
CS(=O)(=O)N1CCN(Cc2cc(Br)ccc2O)CC1	19791356	JFLLIVBVARUXSO-UHFFFAOYSA-N	349.250	1.232	10	50	EDCA	
CC(=O)N1CCN(c2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)CC1	1875385705	ZOFJUWDDCUFMBG-XMSQKQJNSA-N	329.444	1.828	10	50	EDCA	
Cc1ccc(S(=O)(=O)NCCC/N=[N+](/[O-])C(C)(C)[N+](=O)[O-])cc1	252507966	WYTVWGSYEOLCMT-JQIJEIRASA-N	344.393	1.639	10	50	EDCA	
CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(O)c1	450937	FLEOQDSRDLGJBF-UHFFFAOYSA-N	347.440	1.837	10	50	EDCA	
COc1cc(OC)c(OC)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O	2837548	BKAIIIOUUNMGQD-UHFFFAOYSA-N	334.328	1.146	10	50	EDCA	
O=C(O)COc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1	5010126	OKBIYKFMRTYERL-UHFFFAOYSA-N	341.275	1.649	10	50	EDCA	
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(O)c(O)c1	296835	JLIPNSYRZZWYLQ-XYOKQWHBSA-N	340.360	1.929	10	50	EDCA	
Cn1ccnc(N2CCC(NCc3ccc4c(c3)CCO4)CC2)c1=O	328622283	BBEVIDAPOKYWGA-UHFFFAOYSA-N	340.427	1.474	10	50	EDCA	
[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	169743911	SWODDJWJUGOAQB-NHCYSSNCSA-N	326.426	1.529	10	50	EDCA	in-vitro
O=C(/C=C/c1ccc(N2CCOCC2)cc1)N1C[C@H](O)C2(CC2)C1	368727720	KPAINAPACHQWTR-ZVVFDCPKSA-N	328.412	1.520	10	50	EDCA	
Cc1c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)co[n+]1[O-]	15636102	YTMCXKMUERQGNK-VAWYXSNFSA-N	328.262	1.792	10	50	EDCA	
CN1CCN(C2=NC(=O)/C(=C\c3cccc4c3OCO4)S2)CC1	22130668	LOOJIFKBUPBHAB-UKTHLTGXSA-N	331.397	1.633	10	50	EDCA	
CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1F	2082929095	DJIBRMIVHNHIHC-NSHDSACASA-N	337.376	1.527	10	50	EDCA	
O=C(CC1(c2ccccc2)C(=O)c2ccccc2C1=O)Nn1cnnc1	67843105	RAIMWHVWHUIRBG-UHFFFAOYSA-N	346.346	1.756	10	50	EDCA	
CC(=O)c1cc(F)cc(CN2[C@H]3C[C@H]4[C@H]([C@@H]3O)[C@@H]3C[C@H]4[C@H](O)[C@H]32)c1O	252535821	GYOSPEPVSDQJBN-RGPGDJIWSA-N	347.386	1.294	10	50	EDCA	
CCN(CC)c1ccc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1	33403674	UAHOQUCDBJYGKW-YFHOEESVSA-N	330.344	1.988	10	50	EDCA	
CCOc1ccc(CN[C@H]2CCCCNC2=O)cc1COC(C)=O	55132960	INNPPTCTKSKCLR-INIZCTEOSA-N	334.416	1.907	10	50	EDCA	
CN1CCc2cc(CN[C@H]3CCCN(c4nccnc4O)C3)ccc21	328646940	SXJDNSOWDSIXSI-INIZCTEOSA-N	339.443	1.933	10	50	EDCA	
Cc1ccc(N/C=C2/C(=O)NC(=O)N(C[C@@H]3CCCO3)C2=O)cc1	100401213	VZPOWFYXILELHY-GFAPJHNFSA-N	329.356	1.548	10	50	EDCA	
COc1ccc(N2CCN(C(=O)[C@H]3CCCC(=O)N3C)CC2)cc1F	906950580	QXJRRFYLCZAPHP-OAHLLOKOSA-N	349.406	1.494	10	50	EDCA	
O=C1NC(=O)C(=Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1	2950137	UUIQFWZOSMXKDG-UHFFFAOYSA-N	336.303	1.655	10	50	EDCA	
c1cc2c(cc1N1CCC(NCCCc3nn[nH]n3)CC1)OCO2	1506418081	OIAWHLDULNZYHR-UHFFFAOYSA-N	330.392	1.120	10	50	EDCA	
COC(=O)/C(=C/N(C)C)C1=NN(c2ccccc2)C(=O)/C1=C\N(C)C	30822961	LZFSEKQTFSZXIA-KMUHKHSISA-N	342.399	1.453	10	50	EDCA	
COC(=O)c1c(NC(=O)[C@H]2CC(=O)NN2C)sc2c1CCCC2	2890031	DCPOBYHVJQKSER-SECBINFHSA-N	337.401	1.087	10	50	EDCA	
O=C1OC[C@@H]2[C@H]1Cc1cc(O)c(O)cc1[C@H]2c1ccc(O)c(O)c1	8580101	WQECJMDOMUSXDX-PSTGCABASA-N	328.320	1.986	10	50	EDCA	
COc1ccc(N2CCC(N3CC[C@@]4(CC(=O)NC4=O)C3)CC2)cc1	82100032	KLWIVEQYKXEAJF-LJQANCHMSA-N	343.427	1.403	10	50	EDCA	
Cc1noc([C@@H]2C[C@@H](O)[C@@H](CNCc3ccc4c(c3)CCO4)C2)n1	1775957656	GKRATALFRCLKBB-ARFHVFGLSA-N	329.400	1.957	10	50	EDCA	
C[C@@H](Cn1cncn1)NC1CCN(c2ccc3c(c2)OCO3)CC1	1506424904	DDSBHOLSKOYATM-ZDUSSCGKSA-N	329.404	1.654	10	50	EDCA	
O=C1NC(=S)NC(=O)C1=Cc1ccc(O)c(Br)c1	5670456	CVOMNMVXGWAHAB-UHFFFAOYSA-N	327.159	1.069	10	50	EDCA	
CN1C(=O)c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2C1=O	4603911	NSXOJOPGUALWTG-UHFFFAOYSA-N	340.291	1.569	10	50	EDCA	
COc1ccc(CN(/N=N/c2nonc2N)c2nonc2N)cc1	8826718	HPTOLGHISSBXEF-HMMYKYKNSA-N	331.296	1.331	10	50	EDCA	
O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S	1908131	ZTDKNVSCNHFUTP-WPVMNKCKSA-N	337.378	1.816	10	50	EDCA	
CC(=O)NN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S	12379541	OZWIBTIWCILAQD-BJMVGYQFSA-N	339.354	1.553	10	50	EDCA	
CN1C(=O)/C(=C2\SC(=S)N(N)C2=O)c2cc([N+](=O)[O-])ccc21	4845574	XBECSCJXBXTTHB-HJWRWDBZSA-N	336.354	1.016	10	50	EDCA	
CN1CCN(c2ccc(/C=C3\SC(=N)NC3=O)cc2[N+](=O)[O-])CC1	5027401	WQEFPBMWARSRKC-LCYFTJDESA-N	347.400	1.485	10	50	EDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1CCCCN1	238154453	INOBKGDKLCQESM-INIZCTEOSA-N	335.423	1.545	10	50	EDCA	
CCc1cc(N2CCC[C@@H](NC(=O)c3cccc(O)c3O)C2)ncn1	193066545	XGUOYSPEKJDPGX-CYBMUJFWSA-N	342.399	1.849	10	50	EDCA	
COc1cccc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)c1	2082933783	QUEHSCSKTAWFJV-CYBMUJFWSA-N	349.412	1.396	10	50	EDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CCC[C@@H](N)C1	237221436	CBJIDCSQDGNVQI-IAGOWNOFSA-N	331.460	1.999	10	50	EDCA	
O=C(NCc1cccc(O)c1O)[C@H]1CCCN1C(=O)C1CCCC1	2325770152	JWKNDANSJZLAKR-CQSZACIVSA-N	332.400	1.895	10	50	EDCA	
Cn1ccnc1[C@@H]1NC(=O)CC[C@H]1NCc1ccc2c(c1)CCO2	888078462	UHVNYNJWLGQWMH-RHSMWYFYSA-N	326.400	1.465	10	50	EDCA	
C[C@H](NC1=NC(=O)/C(=C/c2ccccc2-n2cccn2)S1)C(=O)O	5720648	IAKMWWMHZXECRI-AVMBBCFPSA-N	342.380	1.905	10	50	EDCA	
O=C1/C(=C/c2cccs2)SC(=S)N1CCS(=O)(=O)O	4892290	OWACYNFILNEKKP-VURMDHGXSA-N	335.453	1.837	10	50	EDCA	
CN1C(=O)C(=Cc2ccc(Br)s2)C(=O)N(C)C1=O	2981864	BKCCWQPMNDLTHX-UHFFFAOYSA-N	329.175	1.944	10	50	EDCA	
COc1ccc(N2CC3(C2)CN(c2cc(-n4cccn4)ncn2)C3)cc1	2356142390	QBTGHYLVTXNFDF-UHFFFAOYSA-N	348.410	1.998	10	50	EDCA	
O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccncc2)SC1=S	1826916	TUUIBVDOMQVQRI-CBVZUMJXSA-N	338.366	1.211	10	50	EDCA	
O=C1N=C(O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1	3880433	RBOBRXMRTBQGHS-UHFFFAOYSA-N	346.299	1.021	10	50	EDCA	
CCn1ncc(/C=C2/SC(N3CCN4CCC[C@@H]4C3)=NC2=O)c1C	20607900	BALSVSAAXAKYOL-UWZYDCLUSA-N	345.472	1.962	10	50	EDCA	
Cn1c(=O)n(C)c2cc(/C=C3/C(=O)NN(c4ccccc4)C3=O)ccc21	16363873	ISHOHUZIJGPUFJ-UVTDQMKNSA-N	348.362	1.338	10	50	EDCA	
COc1ccc(N2CCN(C(=O)[C@H]3CN(C)C(=O)N3)CC2(C)C)cc1	77337441	QPOAKRWOVZFKDT-OAHLLOKOSA-N	346.431	1.146	10	50	EDCA	
Cc1ccc(S(=O)(=O)/N=[N+](\[O-])C2([N+](=O)[O-])COC(C)OC2)cc1	19333419	VBYORUYBXHOXLO-YPKPFQOOSA-N	345.333	1.012	10	50	EDCA	
Cn1cc(C(=O)O)c(C(=O)NCc2ccc(N3CCCC3)cc2)n1	20615039	CHKJEXICBCHAKN-UHFFFAOYSA-N	328.372	1.649	10	50	EDCA	
COc1ccc(N2CCN(C(=O)CNC(=O)c3ccco3)CC2)cc1	3476989	IBTZQUXFUNFOMR-UHFFFAOYSA-N	343.383	1.367	10	50	EDCA	
COc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)c1	2049286307	RQQLQBMTNROFRQ-UHFFFAOYSA-N	325.324	1.700	10	50	EDCA	
CCOc1cc(N(CC)CC)ccc1C=C1C(=O)NC(=O)NC1=O	2897913	MDHATLSQVXVGSK-UHFFFAOYSA-N	331.372	1.681	10	50	EDCA	
Oc1nccnc1N1CCC[C@H](NCc2ccc3c(c2)CCO3)C1	275604481	QOKOTIVSZCMHFF-HNNXBMFYSA-N	326.400	1.876	10	50	EDCA	
Cc1cccc(N2C(=O)/C(=C\NC[C@@H]3CCCO3)C(=O)NC2=S)c1	5687264	HJIQVVQRSWLPON-ODUNQGDFSA-N	345.424	1.395	10	50	EDCA	
CN1CCN(c2ncccc2CNCc2cc(F)ccc2O)CC1	1875284996	YQDVOFXSFPJQQR-UHFFFAOYSA-N	330.407	1.968	10	50	EDCA	
CN(C)C/C=C/C(=O)NCc1ccc(N2CCN3CCC[C@@H]3C2)cc1	1875379769	WJHALOSEUMRSHO-FHHGHWCOSA-N	342.487	1.705	10	50	EDCA	
COC(=O)c1c(NC(=O)[C@@H]2CC(=O)NN2C)sc2c1CCCC2	2890032	DCPOBYHVJQKSER-VIFPVBQESA-N	337.401	1.087	10	50	EDCA	
CN1C(=O)CC[C@@H](NCc2ccc3c(c2)CCO3)[C@@H]1c1nccn1C	886079232	BZSBXVIGSDBAIV-CRAIPNDOSA-N	340.427	1.807	10	50	EDCA	
CN1CCO[C@@H](CNCc2ccc3c(c2)CCO3)[C@@H]1c1cncn1C	952852488	BRSVZGSGXNKDSA-OALUTQOASA-N	342.443	1.517	10	50	EDCA	
O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/NCc1ccco1	6493938	JDBNYYQULRTHOU-PKNBQFBNSA-N	345.355	1.840	10	50	EDCA	
COC(=O)[C@H]1CCCC[C@H]1S(=O)(=O)NCCc1ccc(N)cc1	253415917	CFWNDKWZMDVXGC-LSDHHAIUSA-N	340.445	1.463	10	50	EDCA	
CN(Cc1ncnn1C)C(=O)NCCCSc1nccs1	154591035	MDJLHHMOABBRBS-UHFFFAOYSA-N	326.451	1.595	10	50	EDCA	
CN1C(=O)C[C@@H](CNCc2ccc3c(c2)CCO3)[C@@H]1c1cnn(C)c1	328633019	SGGAMSRJLBARQY-HNAYVOBHSA-N	340.427	1.664	10	50	EDCA	
Cc1nc2cc(C(=O)NC[C@@H](N)c3ccc(N(C)C)cc3)cnc2[nH]1	2325790377	HRVQPCMHVHHJIJ-OAHLLOKOSA-N	338.415	1.762	10	50	EDCA	
CCOc1cccc(CN2CCC(C(=O)NCCOC)CC2)c1O	22241719	XBZLZCRWJAKPTH-UHFFFAOYSA-N	336.432	1.766	10	50	EDCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CC34CCNCC4)CC2)cc1F	237577248	ZBTJTQMNKVMZDZ-HNNXBMFYSA-N	347.434	1.873	10	50	EDCA	
C[C@@H]1C[C@H](N)CCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	237406897	XWRZURQWCXUODF-CFUSNMPFSA-N	329.444	1.875	10	50	EDCA	
COc1ccc(N2CCC(N3C[C@H]4COC[C@@H]3CN(C)C4)CC2)cc1	1875248519	VOJKTMZQVZZHFY-LPHOPBHVSA-N	345.487	1.926	10	50	EDCA	
O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCOCC1	1009676	QHAPIBUCXUSWOC-RAXLEYEMSA-N	348.449	1.747	10	50	EDCA	
CC1=NN(c2ccccc2)C(=O)[C@H]1C=C1C(=O)N(C)C(=O)N(C)C1=O	100276470	CYVIROVNENHHSM-LBPRGKRZSA-N	340.339	1.002	10	50	EDCA	
CC(=O)N1CCC[C@](O)(C(=O)NCc2ccc(N3CCCC3)cc2)C1	285259563	RRQQYMUDXSBOMW-LJQANCHMSA-N	345.443	1.276	10	50	EDCA	
Cc1cccc(CN2CCN(C(=O)c3cccc(O)c3O)CC2=O)c1	72439367	HORNDPSNGUXKGI-UHFFFAOYSA-N	340.379	1.891	10	50	EDCA	
Cc1ccc(C)n1-c1ccc(C(=O)N[C@]2(C(N)=O)C[C@H](O)C2)cc1	1775993768	KEGHWEDXZLIXNX-RHNCMZPLSA-N	327.384	1.203	10	50	EDCA	
COc1ccc(N(CC(=O)O)CC(=O)NCc2cccs2)cc1	34926491	GSGNBEADOCLIKJ-UHFFFAOYSA-N	334.397	1.964	10	50	EDCA	
COc1ccc(N2CCC(N[C@H]3CCN(C(C)=O)C[C@@H]3O)CC2)cc1	1565530859	QDIUIAUVDGQDMB-OALUTQOASA-N	347.459	1.235	10	50	EDCA	
COc1ccc(N(CC(=O)O)CC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	100157464	HDRVLHDKWVKSLS-KKUMJFAQSA-N	344.411	1.915	10	50	EDCA	
O=C(CCn1ccnn1)N(Cc1ccccc1O)C[C@@H]1CCCO1	170687442	BFDWEIMUWOBZJN-HNNXBMFYSA-N	330.388	1.582	10	50	EDCA	
CS(=O)(=O)[C@H]1C[C@H](NC(=O)NCc2cccc(Cl)c2O)C1	896473050	HQGGROLBSCLDMD-MGCOHNPYSA-N	332.809	1.420	10	50	EDCA	
CN1C(=O)C(=Cc2ccc(Oc3cnccn3)cc2)C(=O)N(C)C1=O	4108331	FFRDFGDYXDHKLF-UHFFFAOYSA-N	338.323	1.703	10	50	EDCA	
CN1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H]1C(=O)O	67650334	SFHCLFGFYWSVPS-OAHLLOKOSA-N	347.415	1.085	10	50	EDCA	
CCN(CC)c1ccc(CNCCNC(=O)c2nonc2N)cc1	2352620	LLBHUIDGRZBCKC-UHFFFAOYSA-N	332.408	1.018	10	50	EDCA	
CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1ccc2c(c1)CCO2	241965495	UTIKFYSCXWOELP-GDBMZVCRSA-N	338.473	1.771	10	50	EDCA	
CCOc1ccc(Br)c(C=C2C(=O)NC(=O)NC2=O)c1	3460741	RVQGEVROOSRATG-UHFFFAOYSA-N	339.145	1.597	10	50	EDCA	
COc1ccc(N2CCN(C(=O)c3ccc(CN)o3)CC2)cc1F	237269094	GYCRUZOSYLYSSJ-UHFFFAOYSA-N	333.363	1.848	10	50	EDCA	
COc1cccc(CN2CCC(C(=O)N3CCOCC3)CC2)c1O	4725513	QKAGVCACJXOCLV-UHFFFAOYSA-N	334.416	1.472	10	50	EDCA	
CCCC[C@@H](CC)OCCCNC=C1C(=O)NC(=S)NC1=O	6355405	NXMZDUWLDRRZIJ-LLVKDONJSA-N	327.450	1.366	10	50	EDCA	
O=C(Cc1ccc(O)c(O)c1)N1CCN(c2ccc(F)cn2)CC1	952994267	YKYAFPMTHCYROS-UHFFFAOYSA-N	331.347	1.523	10	50	EDCA	
CCOC(=O)c1c[nH]nc1[C@@H]1CCN(C(=O)c2cc(O)cs2)C1	898760330	CCSQEQYTSDYRTL-SECBINFHSA-N	335.385	1.983	10	50	EDCA	
CC1=NN(c2ccccc2)C(=O)[C@@]1(O)C1C(=O)c2ccccc2C1=O	100640093	ODZXHKALYCVCJS-IBGZPJMESA-N	334.331	1.836	10	50	EDCA	
CN1CCN(C2=NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)CC1	20841747	BEZGZSHNEXIRDC-SEYXRHQNSA-N	328.397	1.227	10	50	EDCA	
CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(C)cc1	2082927044	XCRZQBPOFUUIFM-CQSZACIVSA-N	333.413	1.696	10	50	EDCA	
O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2C(=O)O)o1	270415	IIZDTWMAJNDZJE-UHFFFAOYSA-N	342.332	1.559	10	50	EDCA	
CN1C(=O)C(=Cc2cc(O)ccc2Br)C(=O)N(C)C1=O	3001194	ZKSWUMDGRFQCEP-UHFFFAOYSA-N	339.145	1.589	10	50	EDCA	
COc1ccc(N2CCN(c3ncnc(N)c3[N+](=O)[O-])CC2)cc1	3912680	KNOVAQWGINYIPM-UHFFFAOYSA-N	330.348	1.302	10	50	EDCA	
CC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F	226354854	SIJKQYATNINFOZ-BZPMIXESSA-N	345.321	1.563	10	50	EDCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/N[C@H](C)CC)C2=O)cc1	19595311	QJCKRIIEHFPPAD-UXEDPAHQSA-N	331.372	1.940	10	50	EDCA	
CN1C(=O)CC[C@H](NCc2ccc3c(c2)CCO3)[C@H]1c1ccnn1C	922403723	BKKSJQBTKKHDPJ-KXBFYZLASA-N	340.427	1.807	10	50	EDCA	
COC(=O)c1ccc(C(=O)OC)c2c1N[C@H](C(=O)O)[C@H]1CC=C[C@@H]21	216194770	GOJPJRTVUUKVBZ-ITMYJUKJSA-N	331.324	1.798	10	50	EDCA	
COc1ccc(N2CCN(C(=O)/C=C/c3cnc(N)nc3)CC2)cc1	824678962	CJBUZNATMZNUPQ-FARCUNLSSA-N	339.399	1.429	10	50	EDCA	
O=C(O)CCN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S	1800292	VKFKRUBGSQHJSA-POHAHGRESA-N	325.367	1.774	10	50	EDCA	
O=C(NCc1ccc(O)cc1O)[C@H]1CCN(C(=O)c2ccccc2)C1	910944596	UROCYDDYIVISDT-HNNXBMFYSA-N	340.379	1.876	10	50	EDCA	
CCCCN(Cc1ccccc1O)C(=O)C(=O)N1CCN[C@H](C)C1	817974937	OLTBRCLSRPKVBC-CQSZACIVSA-N	333.432	1.341	10	50	EDCA	
COc1ccc2c(c1)CCCCN2Cc1cn(C)c(=O)n(C)c1=O	291514508	IOVRZLCOCXJFDX-UHFFFAOYSA-N	329.400	1.436	10	50	EDCA	
COc1ccc(Cn2c3c([nH][n+]2=O)C(=O)c2ccccc2C3=O)cc1	334157378	DXUNEAJLVKBXNO-UHFFFAOYSA-O	336.327	1.563	10	50	EDCA	
CN1CCc2cc(CN[C@@H]3CCCN(c4nccnc4O)C3)ccc21	328646941	SXJDNSOWDSIXSI-MRXNPFEDSA-N	339.443	1.933	10	50	EDCA	
COc1ccc(CCNC[C@@H](O)c2ccc(O)c(O)c2)cc1OC	6018616	DIPGFXJERHNAQQ-MRXNPFEDSA-N	333.384	1.981	10	50	EDCA	in-vitro
COc1ccc(N(CC(=O)O)CC(=O)N2C[C@H](C)O[C@H](C)C2)cc1	34926565	VGAHTWROKUMTOU-BETUJISGSA-N	336.388	1.222	10	50	EDCA	
CCn1ncc(/C=C2/SC(N3CCN4CCC[C@H]4C3)=NC2=O)c1C	20607902	BALSVSAAXAKYOL-AHSSXEFNSA-N	345.472	1.962	10	50	EDCA	
CN(C)c1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1	16264740	GRWWGWACIFXSMW-PTNGSMBKSA-N	349.419	1.827	10	50	EDCA	
CNC[C@@H]1C[C@H](F)CN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	366951894	NEWWOUPXBZZFAG-NQMAARMTSA-N	347.434	1.695	10	50	EDCA	
CN(C)c1ccc([C@H](N)CNC(=O)c2ccnc3c2ncn3C)cc1	2325795215	PYGNXXHNUJKMDG-OAHLLOKOSA-N	338.415	1.464	10	50	EDCA	
O=C1/C(=C\c2ccco2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	2287377	GXKQTSQNBJJWKH-VSBFRKNKSA-N	329.424	1.668	10	50	EDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@]1(F)CCNC1	165418472	WUKWGNLZNVVLJD-QGZVFWFLSA-N	339.386	1.105	10	50	EDCA	
Cc1cc(O)n2ncc(C(=O)N3CCCC[C@H]3c3noc(C)n3)c2n1	1775992132	JRQKYGXWAPUNFT-LBPRGKRZSA-N	342.359	1.802	10	50	EDCA	
O=C1c2ccccc2C(=O)c2c1cccc2N1CCN(CCO)CC1	19904111	SJGVTCVKKQQQGI-UHFFFAOYSA-N	336.391	1.576	10	50	EDCA	
O=C(NCCN1CCOCC1)C1CCN(Cc2ccccc2O)CC1	4278528	OJINZKNPDGJFEW-UHFFFAOYSA-N	347.459	1.053	10	50	EDCA	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)cc([N+](=O)[O-])c1O	36084538	YQIZLQOVKBUJOM-SNVBAGLBSA-N	341.707	1.755	10	50	EDCA	
CCOC(=O)c1c[nH]nc1[C@H]1CCN(C(=O)c2cc(O)cs2)C1	898760331	CCSQEQYTSDYRTL-VIFPVBQESA-N	335.385	1.983	10	50	EDCA	
COCCN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C1C	2967818	FMZQUJBUVRAXBD-RAXLEYEMSA-N	346.339	1.914	10	50	EDCA	
CN1CC[C@@H](O)[C@H](C(=O)N(C)Cc2ccc3c(c2)CCCN3C)C1	20535940	FCMOUDGAFUFWBL-SJLPKXTDSA-N	331.460	1.340	10	50	EDCA	
Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21	814666	ZTFAKJJLSRFEBX-UHFFFAOYSA-N	333.369	1.383	10	50	EDCA	
O=c1[nH]c(/C=C/c2ccc(N3CCOCC3)cc2)nc(O)c1[N+](=O)[O-]	16400226	ICKKKLRKKUNCMN-ZZXKWVIFSA-N	344.327	1.391	10	50	EDCA	
COc1cc(/C=C2\C(=O)NC(=O)N=C2O)c(Br)cc1O	17918252	JMZFSMRWKQLQBV-UHFFFAOYSA-N	341.117	1.753	10	50	EDCA	
CN1C(=O)C(=CNc2cccc(Br)c2)C(=O)N(C)C1=O	6816808	OSUQVPJNPXCONG-UHFFFAOYSA-N	338.161	1.795	10	50	EDCA	
CN1CCN([C@H]2CCN(Cc3cc(Cl)ccc3O)C[C@@H]2O)CC1	1614351582	ZAGZKFCUWAECBQ-RDJZCZTQSA-N	339.867	1.228	10	50	EDCA	
Cc1ccc(S(=O)(=O)NCC/N=[N+](/O)C(C)(C)[N+](=O)[O-])cc1	253394958	VVJHECZYMMQZTR-UHFFFAOYSA-N	331.374	1.140	10	50	EDCA	
OC[C@@]1(O)CCCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C1	72453721	YEATWBGFFXPNDQ-GOSISDBHSA-N	334.416	1.203	10	50	EDCA	
O=C(O)COc1ccccc1/C=C1\SC(N2CCOCC2)=NC1=O	16115952	LRLAYGAUUITJKN-LCYFTJDESA-N	348.380	1.453	10	50	EDCA	
COc1ccc(N2CCN(C(=O)C[C@H]3COCCN3)CC2(C)C)cc1	91915339	JTAXREDGFAPWLX-HNNXBMFYSA-N	347.459	1.501	10	50	EDCA	
Cn1ncc(C(=O)O)c1C(=O)NCc1ccc(N2CCCC2)cc1	20614962	NAQJSPRRTSPFRV-UHFFFAOYSA-N	328.372	1.649	10	50	EDCA	
COc1ncnc(N(C)C)c1NC(=O)NCc1c(O)cccc1F	930416311	YKZNRKVZMKBDGF-UHFFFAOYSA-N	335.339	1.718	10	50	EDCA	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc([N+](=O)[O-])ccc1O	39369096	QHIYFXPWGFGKEG-LBPRGKRZSA-N	337.357	1.656	10	50	EDCA	
CN1N[C@H](c2ccccc2O)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21	170621061	LUAULCKNWSNUHE-ARFHVFGLSA-N	329.400	1.570	10	50	EDCA	
CN(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1	35539889	GAFHFMSHSNKQDR-UHFFFAOYSA-N	333.457	1.732	10	50	EDCA	
CC[C@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1ccc2c(c1)CCO2	241965496	UTIKFYSCXWOELP-GOEBONIOSA-N	338.473	1.771	10	50	EDCA	
COC(=O)c1ccc(C(=O)OC)c2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21	216194726	GOJPJRTVUUKVBZ-NUPCCRGMSA-N	331.324	1.798	10	50	EDCA	
COc1ccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)cc1	1390648	GAZDBNPBLLHBAX-UHFFFAOYSA-N	346.383	1.169	10	50	EDCA	biogenic
CCCCN1C(=O)[C@@H]2[C@H](c3ccccc3O)N[C@](C)(C(=O)O)[C@@H]2C1=O	230010567	CKKSMJUTOODXSR-NUXNZHGMSA-N	346.383	1.281	10	50	EDCA	
CCN(CC)c1ccc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)cc1	19873804	YIPHBIMDCRKNQH-UVTDQMKNSA-N	325.376	1.852	10	50	EDCA	
CCCCN1C(=O)NC(=O)/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O	2287605	JGHVGYRYXIMEEC-YRNVUSSQSA-N	348.355	1.671	10	50	EDCA	
O=C(NCc1cccc(O)c1O)[C@@H]1CCCN1C(=O)C1CCCC1	2325770151	JWKNDANSJZLAKR-AWEZNQCLSA-N	332.400	1.895	10	50	EDCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	217624805	FWXFFGWGMHQQTN-MMQJMDILSA-N	346.383	1.137	10	50	EDCA	
COc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1OC	19771035	UFGZHNAAQZTLQP-PTNGSMBKSA-N	347.440	1.922	10	50	EDCA	
CC(=O)OCCN(C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	1857525708	LIXAENMVVIJDDI-VBKFSLOCSA-N	343.252	1.169	10	50	EDCA	
C[C@H](NCc1c(O)ccc(C(=O)COc2ccccc2)c1O)C(=O)O	126892	GMICVBCJCAMKBS-NSHDSACASA-N	345.351	1.922	10	50	EDCA	
CN1CCC(N2CCN(Cc3ccccc3O)C[C@@H]2CCO)CC1	20920039	SYYMOAYDYNHFCN-SFHVURJKSA-N	333.476	1.355	10	50	EDCA	
Cc1cc(-c2nc(CC(N)=O)nn2CCO)c(C)n1-c1ccccc1	97551438	YRMNUOKUTPKBOH-UHFFFAOYSA-N	339.399	1.373	10	50	EDCA	
COc1ccc(N2CCN(C(=O)CN3CCOC3=O)[C@@H](C)C2)cc1	77341402	VKUJISYIZOSPHY-ZDUSSCGKSA-N	333.388	1.185	10	50	EDCA	
Cc1cccc(N/C=C2/C(=O)NC(=O)N(C[C@H]3CCCO3)C2=O)c1	3880767	CZVNEPWJWPUOTD-CKXDQPNJSA-N	329.356	1.548	10	50	EDCA	
Cc1c([C@H]2[C@H](NCc3ccc4c(c3)CCO4)CC(=O)N2C)cnn1C	328645365	ZPNCAYNKBHWILR-APWZRJJASA-N	340.427	1.725	10	50	EDCA	
NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(F)cc3)S2)CC1	202259	JZYHQKCRWYMLPR-UKTHLTGXSA-N	333.388	1.993	10	50	EDCA	
CN1CCN(C2=NC(=O)/C(=C3/C(=O)N(C)c4ccccc43)S2)CC1	22077445	XOHMPPVFGVYPFH-YPKPFQOOSA-N	342.424	1.251	10	50	EDCA	
O=C1CN(c2ccc(CNC(=O)c3cc(Cl)no3)cc2)CCN1	1875269662	LSBKAJDASSMWOL-UHFFFAOYSA-N	334.763	1.194	10	50	EDCA	
COc1ccc(N2CC3(CN(C(=O)c4n[nH]c5c4CCC5)C3)C2)cc1	2356168350	ZSQCDJSMQXDGHF-UHFFFAOYSA-N	338.411	1.869	10	50	EDCA	
Cn1nccc1[C@H]1OCC[C@@H]1NC(=O)NCc1c(O)cccc1F	1775990569	CCHNIOUXDLCKKF-WFASDCNBSA-N	334.351	1.594	10	50	EDCA	
O=C(NCc1ccc(O)cc1O)[C@@H]1CCN(C(=O)c2ccccc2)C1	910944597	UROCYDDYIVISDT-OAHLLOKOSA-N	340.379	1.876	10	50	EDCA	
Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\SC(=S)NC1=O	4834250	PTVHAZATTJHIIE-NTMALXAHSA-N	335.366	1.739	10	50	EDCA	
COc1cccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1O	974724	BKSRHQICNCTURY-WEVVVXLNSA-N	325.367	1.687	10	50	EDCA	
CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1	5484533	WBLRWQFVVHCCLM-ZXFNITATSA-N	328.368	1.119	10	50	EDCA	
CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C)ccc1O	2083733103	IRIPQQUIJHENDB-LBPRGKRZSA-N	349.412	1.402	10	50	EDCA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N2CCOCC2)cc1	184053	BVUQSLHVXVOVDT-MRXNPFEDSA-N	345.399	1.714	10	50	EDCA	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/N[C@@H](C)CC)C2=O)cc1	19595310	QJCKRIIEHFPPAD-HKLRHMNMSA-N	331.372	1.940	10	50	EDCA	
C[C@@H]1C[C@@H](N)CCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	237485107	XWRZURQWCXUODF-XDURRLNWSA-N	329.444	1.875	10	50	EDCA	
Cc1ccc(N/C=C2/C(=O)NC(=O)N(C[C@H]3CCCO3)C2=O)cc1	100401218	VZPOWFYXILELHY-CKXDQPNJSA-N	329.356	1.548	10	50	EDCA	
C[C@H]1C[C@H](N)CCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	237613424	XWRZURQWCXUODF-KTDSNECNSA-N	329.444	1.875	10	50	EDCA	
CC(=O)N[C@H]1[C@H](N=[N+]=[N-])O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O	5234413	PEVZMZIOLKXJNJ-BXLXJSPXSA-N	334.332	1.001	10	50	EDCA	biogenic,in-vitro
COc1ccc(OC)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1	966877	VHMUNLHTNCYFPB-IZZDOVSWSA-N	339.394	1.990	10	50	EDCA	
C[C@@]1(C(=O)NCc2c(O)cc(O)cc2O)OCCc2ccccc21	1875297637	ZGSYTQCLMZIBOL-GOSISDBHSA-N	329.352	1.908	10	50	EDCA	
COc1ccc(CN2CCN(c3nccnc3C)CC2)c(O)c1OC	894246112	JRSCVIUXNHGMEA-UHFFFAOYSA-N	344.415	1.830	10	50	EDCA	
CCOC(=O)c1cc(CC)sc1NC=C1C(=O)NC(=O)NC1=O	6273818	BQRRCQWDIFFGHU-UHFFFAOYSA-N	337.357	1.149	10	50	EDCA	
COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1O	13149021	MXJYMMBWGRJYDW-YHYXMXQVSA-N	325.367	1.687	10	50	EDCA	
O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\NCc1cccs1	6493911	XQBYCLFYOOLKRD-WQLSENKSSA-N	347.421	1.758	10	50	EDCA	aggregator
CN1N[C@H](c2ccccc2O)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21	238901384	LUAULCKNWSNUHE-XHSDSOJGSA-N	329.400	1.570	10	50	EDCA	
COc1ccc(N2CCC(N3CCOC[C@H](C(=O)O)C3)CC2)cc1	1772817019	DSYDFDIEBZVFQH-CQSZACIVSA-N	334.416	1.697	10	50	EDCA	
O=C(CC1(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1	197179081	IJAIJHSJYPZLBV-UHFFFAOYSA-N	325.276	1.978	10	50	EDCA	
CN1CCCc2cc(CNC(=O)CN3CCCC[C@H](O)C3=O)ccc21	818750548	DZUHFGIFJIWAMM-KRWDZBQOSA-N	345.443	1.059	10	50	EDCA	
C[C@H](Cn1cncn1)NC1CCN(c2ccc3c(c2)OCO3)CC1	1506424901	DDSBHOLSKOYATM-CYBMUJFWSA-N	329.404	1.654	10	50	EDCA	
COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O	6070307	RNXZPKOEJUFJON-UHFFFAOYSA-N	330.292	1.904	10	50	EDCA	biogenic,in-vivo
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1CCCNC1	195173244	KNMPPLNLKBIDFS-CQSZACIVSA-N	335.423	1.403	10	50	EDCA	
O=C(CN1CCCC[C@@H](O)C1=O)NCc1ccc(N2CCCC2)cc1	818720889	TYHSIQGPMQBXCE-QGZVFWFLSA-N	345.443	1.276	10	50	EDCA	
O=C1CN(c2ccc(C(=O)NCc3ccc(O)cc3O)cc2)C(=O)N1	97532397	VVIGXCZBNNDZIN-UHFFFAOYSA-N	341.323	1.084	10	50	EDCA	
COc1ccc(N2CCN(c3nc(C)cc(C(=O)O)n3)CC2)cc1	71195445	UUSPCTQTQTYONC-UHFFFAOYSA-N	328.372	1.818	10	50	EDCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cnc(N(C)C)nc2)C(O)=NC1=S	473056	JJUQHRUOILKLQQ-VKRGWIQLSA-N	333.417	1.808	10	50	EDCA	
COc1ccc(N/C=C2/C(=O)[N+]([C@H]3CCS(=O)(=O)C3)N=C2C)cc1	340841925	CCRUOJLJQRYSEO-ZDUSSCGKSA-N	349.412	1.234	10	50	EDCA	
CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)c(OC)c1	182335	QTFLVYIQDGDANT-UHFFFAOYSA-N	333.413	1.456	10	50	EDCA	
O=C(NCc1c(O)cccc1O)Nc1cnn(C[C@H]2CCCO2)c1	952877747	USMCAYPRRHXOKV-GFCCVEGCSA-N	332.360	1.795	10	50	EDCA	
CN1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)CC1	19781816	DINBYPRHMZUBNP-ZROIWOOFSA-N	331.397	1.633	10	50	EDCA	
CCOCc1cc(CN[C@H]2C[C@@H](O)[C@@H]2n2cccn2)ccc1OC	888077253	WSFIBUAHDVNEMN-LZLYRXPVSA-N	331.416	1.892	10	50	EDCA	
NC[C@@H]1CCCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	131145750	VCRNJSOFBJMAOM-YOCVDRLZSA-N	329.444	1.876	10	50	EDCA	
C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1COCCN1C1CCCC1	193785842	FLRUNXFCXCPHGL-BBRMVZONSA-N	348.443	1.788	10	50	EDCA	
C[C@@H](NCc1c(O)ccc(C(=O)COc2ccccc2)c1O)C(=O)O	126896	GMICVBCJCAMKBS-LLVKDONJSA-N	345.351	1.922	10	50	EDCA	
COc1ccc(N2CCN(S(=O)(=O)N3CCCC3)CC2)cc1	8714456	NAZYKEBKBZLBGV-UHFFFAOYSA-N	325.434	1.158	10	50	EDCA	
CN1CCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)CC1	19771086	RRNSVDBLPXFNEG-QINSGFPZSA-N	330.457	1.970	10	50	EDCA	
COc1cccc(N2C(=O)/C(=C\N3CCCCC3)C(=O)NC2=S)c1	100976504	WMDIBQJLNZWJCF-KAMYIIQDSA-N	345.424	1.813	10	50	EDCA	
COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br	5670709	MGWXRCKDEXVGDI-UHFFFAOYSA-N	341.186	1.372	10	50	EDCA	
CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O	13581892	SEHNPTWPFUDTGO-CLFYSBASSA-N	332.410	1.567	10	50	EDCA	
O=C1OC[C@H]2[C@@H](c3ccc(O)c(O)c3)c3cc(O)c(O)cc3C[C@@H]12	1679986	WQECJMDOMUSXDX-QFSBIZTOSA-N	328.320	1.986	10	50	EDCA	
CCCCCS(=O)(=O)Nc1ccc(O)c(S(=O)(=O)NC)c1	225663035	WQIIUILLQNZWOJ-UHFFFAOYSA-N	336.435	1.232	10	50	EDCA	
COc1ccc(N(CC(=O)O)CC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	34926567	VGAHTWROKUMTOU-CHWSQXEVSA-N	336.388	1.222	10	50	EDCA	
O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S	966847	UBVBLRHBLCKTGA-KHPPLWFESA-N	334.378	1.685	10	50	EDCA	
Cc1cnc(C)c(-c2ccc(O)c(CN3CCN(C=O)CC3)c2)n1	20450463	DMHWPTMDKJWTHU-UHFFFAOYSA-N	326.400	1.740	10	50	EDCA	
Cc1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)o1	13153772	FXBANHZGPICQGQ-NJQKBMNKSA-N	343.451	1.976	10	50	EDCA	
NC(=O)C[C@@]1(O)CCCN(Cc2ccc(N3CCCCC3)cc2)C1	818180023	PMFPFKHWTUNWQJ-IBGZPJMESA-N	331.460	1.879	10	50	EDCA	
CCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCC	2985148	WSLOLFHKHICDNV-UHFFFAOYSA-N	334.397	1.788	10	50	EDCA	
COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N=C2O)c2ccccc21	8997683	YSDNLSPJOCJXLX-UHFFFAOYSA-N	343.364	1.569	10	50	EDCA	
CCN(CC)c1ccc(C(=O)NCc2c(O)cc(O)cc2O)cn1	1775993060	ZJMPEMUGEAGFMV-UHFFFAOYSA-N	331.372	1.975	10	50	EDCA	
COCCN1CCC[C@](O)(CNCc2ccc3c(c2)CCCO3)C1=O	67697293	JJEFDLSXUXMBNM-IBGZPJMESA-N	348.443	1.101	10	50	EDCA	
CCOC(=O)c1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	5996561	OGYHVYMLMNFOHW-UHFFFAOYSA-N	331.328	1.210	10	50	EDCA	
O=C1OC[C@@H]2[C@@H]1Cc1cc(O)c(O)cc1[C@@H]2c1ccc(O)c(O)c1	1718631	WQECJMDOMUSXDX-JKDFXYPNSA-N	328.320	1.986	10	50	EDCA	
OC[C@H]1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H]1O	72146171	XEDDUVYHEDRWLZ-CJNGLKHVSA-N	334.416	1.059	10	50	EDCA	
NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C[C@H]3CCCO3)cc2)C1	247704338	CFCNRPCSSLMTBI-NVXWUHKLSA-N	345.443	1.574	10	50	EDCA	
Cc1cc(F)ccc1[C@H]1C(=O)NCCN1C(=O)c1cccc(O)c1O	193174181	BKIVLJBMRDMDRD-HNNXBMFYSA-N	344.342	1.859	10	50	EDCA	
Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(F)cc1	13552082	NCWDBCZRFISZLH-UHFFFAOYSA-N	327.315	1.983	10	50	EDCA	
O=C(Cc1ccc(O)c(O)c1)NCC1(O)C2CC3CC(C2)CC1C3	1775997018	QQTVNWUBNHIMQP-UHFFFAOYSA-N	331.412	1.944	10	50	EDCA	
Nc1nonc1N=NN(Cc1ccccc1Cl)c1nonc1N	239159613	MLRSTMIVLIGNNG-UHFFFAOYSA-N	335.715	1.976	10	50	EDCA	
COCCN1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S	2280139	QZPAEVMNFZLJCA-QXMHVHEDSA-N	334.422	1.881	10	50	EDCA	
Cc1cc(C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)c(C)n1-c1ccccn1	299742961	LAUDTGPZYRLFRY-GDBMZVCRSA-N	338.411	1.840	10	50	EDCA	
O=S1(=O)CC[C@@H](NC2CCN(c3ccc4c(c3)CCC4)CC2)C1	828395429	CRANNXBQTFTOAR-QGZVFWFLSA-N	334.485	1.921	10	50	EDCA	
CC(C)N(C)CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1	229697502	XYXVARHVLWVWAO-MRXNPFEDSA-N	346.475	1.345	10	50	EDCA	
Cc1cc(CC(=O)N2CC(c3nn[nH]n3)C2)c(C)n1-c1ccccc1	2325802014	BFTITHDVIUFYKC-UHFFFAOYSA-N	336.399	1.776	10	50	EDCA	
O=C1c2ccccc2C(=O)c2c(O)c(N3CCOCC3)cc(O)c21	4140722	GZTDHHJOBWJCMJ-UHFFFAOYSA-N	325.320	1.710	10	50	EDCA	
CN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)C(=O)NC1=S	465226	JWAYCOXURSFSIZ-DHZHZOJOSA-N	333.388	1.682	10	50	EDCA	
C[C@@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S	1237634	SQTWVYNREXHISB-LLKXKLLRSA-N	334.378	1.683	10	50	EDCA	
O=C1NC(=O)N(C[C@H]2CCCO2)C(=O)/C1=C\Nc1ccccc1Cl	100401567	WHMKZDCNZZHVDS-UBYNWHESSA-N	349.774	1.893	10	50	EDCA	
CN1CCN([C@@H]2CCN(Cc3cc(Cl)ccc3O)C[C@H]2O)CC1	20295215	ZAGZKFCUWAECBQ-NVXWUHKLSA-N	339.867	1.228	10	50	EDCA	
CNC(=O)c1cncc(/C=C/C(=O)N2C[C@@H](C)Oc3ncccc32)c1	158725708	VWKBHVJXTHHYKX-BTDICHCPSA-N	338.367	1.664	10	50	EDCA	
COc1ccc(N2CCN(Cc3cnc(N(C)C)nc3)CC2)cc1	219280244	IZGBJGZCAIGUHC-UHFFFAOYSA-N	327.432	1.873	10	50	EDCA	
COC(=O)c1cn(Cc2ccc(N(C)C)cc2)cc2c(=O)[nH]nc1-2	253397328	BJZLNQORFLLLKG-UHFFFAOYSA-N	326.356	1.577	10	50	EDCA	
Oc1nccnc1N1CCC[C@@H](NCc2ccc3c(c2)CCO3)C1	275604487	QOKOTIVSZCMHFF-OAHLLOKOSA-N	326.400	1.876	10	50	EDCA	
CC(=O)NN1C(=O)/C(=C2\C(=O)Nc3ccc(C)cc32)SC1=S	1028562	UMYMXKXYEVBGDO-ZHACJKMWSA-N	333.394	1.570	10	50	EDCA	
CN1CCC[C@]2(C(=O)O)CCN(C(=O)Cc3ccc(N)cc3)C[C@@H]12	1704297214	NVQLJVXCFWQTNN-QAPCUYQASA-N	331.416	1.209	10	50	EDCA	
COc1ccc(N2CCN([C@H]3CCCN(CCC(N)=O)C3)CC2)cc1	72153579	YIAFZADWALCSTR-KRWDZBQOSA-N	346.475	1.157	10	50	EDCA	
COC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1OC	147481213	FLQIWMCFHBVQGR-UHFFFAOYSA-N	335.312	1.614	10	50	EDCA	in-vitro
CN(C)c1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1	14310837	ABUVQNPSRSVBIF-UHFFFAOYSA-N	339.461	1.040	10	50	EDCA	
COc1ccc(N(CC(=O)O)CC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	34926566	VGAHTWROKUMTOU-STQMWFEESA-N	336.388	1.222	10	50	EDCA	
CN1CCN(c2ccc(CNS(=O)(=O)c3ccccc3)cc2)CC1	4362620	ZFPAMTORQIBFFX-UHFFFAOYSA-N	345.468	1.917	10	50	EDCA	
CN1C(=O)C(=C/C=C/c2ccccc2[N+](=O)[O-])C(=O)N(C)C1=S	573033	LJRYMGCHYKNKND-FNORWQNLSA-N	331.353	1.750	10	50	EDCA	
CN1C(=O)C(=CNC[C@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)N(C)C1=O	22589712	UETZUGMWJJUFBP-PIGZYNQJSA-N	337.420	1.088	10	50	EDCA	
C[C@]1(C(=O)NCc2c(O)cc(O)cc2O)OCCc2ccccc21	1875297638	ZGSYTQCLMZIBOL-SFHVURJKSA-N	329.352	1.908	10	50	EDCA	
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\NCc1ccco1	2769030	RRVOPAHSJBXQOG-UVTDQMKNSA-N	325.324	1.532	10	50	EDCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(C)C(=O)[C@H]21	248159643	FWXFFGWGMHQQTN-FLTUCWPJSA-N	346.383	1.137	10	50	EDCA	
CCN(CC)c1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	6352953	QMKFDZGBCZXCAU-UHFFFAOYSA-N	330.388	1.879	10	50	EDCA	
CNC(=O)C[C@@H]1C(=O)NCCN1Cc1cc(C(C)(C)C)ccc1O	67490577	HKFKNOAFUUWWME-CQSZACIVSA-N	333.432	1.126	10	50	EDCA	
COc1ccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)c(O)c1	19300975	PNSPAJPOMFNQEV-INIZCTEOSA-N	344.415	1.902	10	50	EDCA	
O=C1/C(=C/c2ccccc2F)SC(=S)N1CCS(=O)(=O)O	2829695	CYXYRPVFKDBIBI-YFHOEESVSA-N	347.414	1.915	10	50	EDCA	
CN1C(=O)/C(=C2\SC(=S)N(CC(=O)O)C2=O)c2ccccc21	1229713	ROKVNEQXDYAWBY-KHPPLWFESA-N	334.378	1.319	10	50	EDCA	
CN1CCN([C@H]2CN(Cc3cc(C(C)(C)C)ccc3O)C[C@@H]2O)CC1	67841166	HNHOZBHJBSTLBU-HKUYNNGSSA-N	347.503	1.482	10	50	EDCA	
CO[C@@H]1C[C@@H](c2nc[nH]n2)N(Cc2ccc(N3CCOCC3)cc2)C1	794026183	ITIKUBFPHYMBAU-SJORKVTESA-N	343.431	1.603	10	50	EDCA	
CCN1C(=O)/C(=C2\SC(=S)N(NC(C)=O)C2=O)c2ccccc21	1090103	WTEQVAXGWZVTRY-QXMHVHEDSA-N	347.421	1.676	10	50	EDCA	
COc1ccc(N2CCC(N3CC[C@@]4(CNC(=O)CO4)C3)CC2)cc1	1772807706	SJCNAFBVHGJFIS-LJQANCHMSA-N	345.443	1.255	10	50	EDCA	
CN1CCN(C(=O)c2cncc(-c3ccnc4c3ccn4C)n2)CC1	77391469	IADRLAVJVVPMST-UHFFFAOYSA-N	336.399	1.418	10	50	EDCA	
CC(C)(C)c1ccc(O)c(CN2CCO[C@]3(CNCCOC3)C2)c1	72125379	AWZZADHGQZLIFO-LJQANCHMSA-N	334.460	1.881	10	50	EDCA	
O=C(NCC1CC1)[C@@H]1CCCN(C(=O)/C=C/c2ccc(O)c(O)c2)C1	180667070	VSGZEXOPLTXNQO-PMGBHYCQSA-N	344.411	1.876	10	50	EDCA	
CN1C(=O)C[C@@H](NCc2ccc3c(c2)CCO3)[C@@H]1c1ccnn1C	284490362	JQBMFRNBWLYDIY-RDTXWAMCSA-N	326.400	1.417	10	50	EDCA	
CCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(O)c1	6470084	BFRGEJVFBRYBBH-UHFFFAOYSA-N	331.372	1.672	10	50	EDCA	
COc1ccc(N/C=C2/C(=O)NC(=O)N(C[C@H]3CCCO3)C2=O)cc1	6995707	KRFQNBVPPAIKLX-CKXDQPNJSA-N	345.355	1.248	10	50	EDCA	
CN1C(=O)C(=C/C=C/c2ccc(N(C)C)cc2)C(=O)N(C)C1=S	573035	LHXNFDGSZVTQAW-AATRIKPKSA-N	329.425	1.908	10	50	EDCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC(=O)N3C)CC2)cc1F	906950579	QXJRRFYLCZAPHP-HNNXBMFYSA-N	349.406	1.494	10	50	EDCA	
CN(C)c1ccc([C@@H](N)CNC(=O)c2ccnc3c2ncn3C)cc1	2325795214	PYGNXXHNUJKMDG-HNNXBMFYSA-N	338.415	1.464	10	50	EDCA	
CN1C(=O)/C(=C/c2cccc(OS(C)(=O)=O)c2)SC1=S	3003362	IXMOWRHVFGHIDB-YFHOEESVSA-N	329.424	1.856	10	50	EDCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(C)C(=O)[C@H]21	248159646	FWXFFGWGMHQQTN-NPSOMJIGSA-N	346.383	1.137	10	50	EDCA	
CCN1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)C(=O)NC1=S	441007	CSHXQDCCBDVHMH-WEVVVXLNSA-N	336.369	1.056	10	50	EDCA	
COC(=O)c1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1	12639118	QFKRCCOVAKKLAY-RAXLEYEMSA-N	332.381	1.776	10	50	EDCA	
COc1ccc(N2CCC(N3CCOC[C@@H](C(=O)O)C3)CC2)cc1	1772817018	DSYDFDIEBZVFQH-AWEZNQCLSA-N	334.416	1.697	10	50	EDCA	
COc1cc(Br)cc(CN2CCN(C=O)CC2)c1O	19634335	SGZZNFAROUUEIP-UHFFFAOYSA-N	329.194	1.437	10	50	EDCA	
O=C(O)[C@H]1COCCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C1	1772815763	VQNQBGUNUJMUJO-CYBMUJFWSA-N	348.399	1.417	10	50	EDCA	
COc1cc(/C=C2\SC(=S)NC2=O)ccc1OCC(=O)O	1194784	DVBJNSKWHSGTDK-YHYXMXQVSA-N	325.367	1.647	10	50	EDCA	
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21	4786935	GJCHQJDEYFYWER-UHFFFAOYSA-N	330.208	1.690	10	50	EDCA	biogenic,in-vitro
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CCC[C@H](N)C1	237222653	CBJIDCSQDGNVQI-IRXDYDNUSA-N	331.460	1.999	10	50	EDCA	
COCCCNC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O	5248424	OJHFBJYRILITTG-UHFFFAOYSA-N	338.363	1.811	10	50	EDCA	
O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)O)cc2)o1	274046	YEMSGICYDBFFEZ-UHFFFAOYSA-N	342.332	1.559	10	50	EDCA	
COc1ccc(Br)c(C=C2C(=O)NC(=S)NC2=O)c1	483897	AJKPMFQFBVDHNS-UHFFFAOYSA-N	341.186	1.372	10	50	EDCA	
CN1C(=O)/C(=C\NCCc2c[nH]c3ccccc23)C(=O)NC1=S	2825672	MINFYKLZNWMJLE-XFXZXTDPSA-N	328.397	1.057	10	50	EDCA	
COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)N(C)C(=O)N(C)C1=O	3684417	JMBLIVGIZHWEOR-UHFFFAOYSA-N	341.323	1.388	10	50	EDCA	
COc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1O	100289202	PCSFHLHHPWUJQS-YWEYNIOJSA-N	343.202	1.851	10	50	EDCA	
O=C(CCn1ccnn1)N(Cc1ccccc1O)C[C@H]1CCCO1	170687444	BFDWEIMUWOBZJN-OAHLLOKOSA-N	330.388	1.582	10	50	EDCA	
O=S(=O)(NN1CCOCC1)c1cc(Cl)cc(Cl)c1O	4539375	JKNJSNBQVYJXEO-UHFFFAOYSA-N	327.189	1.225	10	50	EDCA	
COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CCO)C3)CC2)cc1	72157777	RFSPSEAHPPRSAK-QGZVFWFLSA-N	347.459	1.191	10	50	EDCA	
Cc1cc(C(=O)N2CCN3C(=O)NC[C@@H]3C2)c(C)n1-c1ccccn1	176217838	UOCNORFATKTBEK-CQSZACIVSA-N	339.399	1.339	10	50	EDCA	
O=C1NC(=O)C(=Cc2cccn2Cc2cnc(Cl)s2)C(=O)N1	1399339	MEYJTSSJWFAIPU-UHFFFAOYSA-N	336.760	1.396	10	50	EDCA	
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)NCCc1ccc(N)cc1	253415914	CFWNDKWZMDVXGC-CABCVRRESA-N	340.445	1.463	10	50	EDCA	
O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(O)c([N+](=O)[O-])c1	36099457	NMRKVCXNVKXUQS-XYOKQWHBSA-N	335.341	1.603	10	50	EDCA	
C[C@H](O)CNC(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1	229758803	XIGAWEMXXRNEFL-AVGNSLFASA-N	339.411	1.619	10	50	EDCA	
O=C1N=C(O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N1	2981571	YAJOOPMUZNDVGB-UHFFFAOYSA-N	326.268	1.975	10	50	EDCA	
COc1ccc(N2CCN(c3cc(OC)nc(N)n3)[C@H](C)C2)cc1	95374758	GXGYWPBXYOAYDJ-GFCCVEGCSA-N	329.404	1.791	10	50	EDCA	
CC(C)(C)OC(=O)COCCOCCOCCOCCN=[N+]=[N-]	98090153	SIOLYQZSIFQODW-UHFFFAOYSA-N	333.385	1.705	10	50	EDCA	
COc1ccc(N2CCN(C(=O)[C@H]3CC34CCNCC4)CC2)cc1F	237577717	ZBTJTQMNKVMZDZ-OAHLLOKOSA-N	347.434	1.873	10	50	EDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CCC[C@H](N)C1	237221511	CBJIDCSQDGNVQI-SJORKVTESA-N	331.460	1.999	10	50	EDCA	
COc1ccc(N2CCN(C(=O)C[C@@H]3COCCN3)CC2(C)C)cc1	91915338	JTAXREDGFAPWLX-OAHLLOKOSA-N	347.459	1.501	10	50	EDCA	
O=C(CSc1nnnn1C1CCOCC1)c1ccc(O)c(O)c1	264380196	PHTJTMDFYMGAMH-UHFFFAOYSA-N	336.373	1.411	10	50	EDCA	
Cn1cc([C@@H]2NC(=O)CC[C@H]2NCc2ccc3c(c2)CCO3)cn1	275732365	ZYLLFTWYVRMTRD-QAPCUYQASA-N	326.400	1.465	10	50	EDCA	
O=C(O)[C@@H]1Nc2c(C(=O)N3CCOCC3)cccc2[C@H]2C=CC[C@H]21	5046794	BAFWMUGYCDOMKF-AXAPSJFSSA-N	328.368	1.697	10	50	EDCA	
CN[C@@H]1CCCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	134210579	NKCVAIAXIRZQKS-RCMYXZNBSA-N	329.444	1.747	10	50	EDCA	
O=C(NCc1c(O)cccc1O)Nc1cnn(C[C@@H]2CCCO2)c1	952877748	USMCAYPRRHXOKV-LBPRGKRZSA-N	332.360	1.795	10	50	EDCA	
COCCN1CCC[C@@](O)(CNCc2ccc3c(c2)CCCO3)C1=O	67697296	JJEFDLSXUXMBNM-LJQANCHMSA-N	348.443	1.101	10	50	EDCA	
NC(=O)C[C@]1(O)CCCN(Cc2ccc(N3CCCCC3)cc2)C1	818180024	PMFPFKHWTUNWQJ-LJQANCHMSA-N	331.460	1.879	10	50	EDCA	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)cc([N+](=O)[O-])c1O	36152124	YQIZLQOVKBUJOM-JTQLQIEISA-N	341.707	1.755	10	50	EDCA	
COc1ccc(N/C=C2/C(=O)NC(=O)N(C[C@@H]3CCCO3)C2=O)cc1	6995706	KRFQNBVPPAIKLX-GFAPJHNFSA-N	345.355	1.248	10	50	EDCA	
COc1ccc(/C=C2/SC(N3CCN(C)CC3)=NC2=O)c(OC)c1	22242129	TYRRNWYJVCUJEM-XNTDXEJSSA-N	347.440	1.922	10	50	EDCA	
COc1ccc(CNCCn2cnc(C)c2C)cc1Cn1cncn1	952979059	MEMTVEIXIYNSGJ-UHFFFAOYSA-N	340.431	1.938	10	50	EDCA	
CC(=O)Nc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1	2067496	KPSZPGHEVZCTFK-IZZDOVSWSA-N	336.394	1.931	10	50	EDCA	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)cc(OC)c1O	458374	CTDOIBWHSJEVPS-LLVKDONJSA-N	326.736	1.855	10	50	EDCA	
CC1=NN(c2ccccc2)C(=O)[C@]1(O)C1C(=O)c2ccccc2C1=O	100640092	ODZXHKALYCVCJS-LJQANCHMSA-N	334.331	1.836	10	50	EDCA	
CC(C)([N+](=O)[O-])/[N+](O)=N/c1nonc1/N=[N+](\O)C(C)(C)[N+](=O)[O-]	225422789	LPDAMBCLSDZMGZ-UHFFFAOYSA-N	334.249	1.066	10	50	EDCA	
Cc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)o1	1830214	FXBANHZGPICQGQ-CAXXOGMASA-N	343.451	1.976	10	50	EDCA	
COc1cc(Cl)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1OC	4906963	VRPRCIOUDOJCHP-UHFFFAOYSA-N	338.747	1.791	10	50	EDCA	
CCN(C)c1ccc(CNC(=O)c2nc(C)c(C)[nH]c2=O)cc1F	153534267	ZBNFRGBIXJSNQX-UHFFFAOYSA-N	332.379	1.912	10	50	EDCA	
COc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(C)(=O)=O	2988006	LJAWGISKFMWHCH-UXBLZVDNSA-N	345.423	1.522	10	50	EDCA	
CNCC(=O)N1CCC[C@H](N2CCN(c3ccc(OC)cc3)CC2)C1	72169186	VVEZZWNIRVHNGP-KRWDZBQOSA-N	346.475	1.028	10	50	EDCA	
Cc1cc(C(=O)NCc2ccc(N3CCNCC3)c(F)c2)n(C)n1	170676672	FDWSQBMXXOXCAJ-UHFFFAOYSA-N	331.395	1.207	10	50	EDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1CSCN1	238154654	KDBYDOQUMOFVGY-CQSZACIVSA-N	339.436	1.066	10	50	EDCA	
COc1cc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)on1	881852604	XPKGZQARFHJHGR-UHFFFAOYSA-N	330.388	1.365	10	50	EDCA	
O=C(O)C[C@@H]1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1O	1857734269	GXLXXQHRSJMXRJ-IUODEOHRSA-N	348.399	1.152	10	50	EDCA	
COc1ccc(N2CCC(NC[C@H](O)c3cnn(C)c3)CC2)cc1	363565326	CMMGQJISLMBJGT-SFHVURJKSA-N	330.432	1.721	10	50	EDCA	
Cc1ccc2c(c1)/C(=C1\SC(=S)N(CC(=O)O)C1=O)C(=O)N2	1777867	RXXBJFHQPOIFFJ-ZHACJKMWSA-N	334.378	1.603	10	50	EDCA	
COc1ccc(N(CC(=O)O)CC(=O)NCCc2ccccn2)cc1	34926465	PCFZGLDPLJJCMD-UHFFFAOYSA-N	343.383	1.340	10	50	EDCA	
Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1C	13424489	QVLSRGJWCRBMDD-ZSOIEALJSA-N	327.340	1.897	10	50	EDCA	
O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc(C(=O)O)c2)o1	5576870	SMZMBCRMWPDUAU-UHFFFAOYSA-N	342.332	1.559	10	50	EDCA	
COCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(C(=O)OC)=C1C	2285171	JUXJHFXKWPEDDK-JYRVWZFOSA-N	345.351	1.734	10	50	EDCA	
Cc1c(C(=O)N2CCN(c3nc[nH]n3)CC2)n(C)c2ccc(F)cc12	426658220	KZEFRQGGQBDFTA-UHFFFAOYSA-N	342.378	1.706	10	50	EDCA	
CCN(CC)CCN/C=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O	19595366	QVZBWCCBGQIKBU-OWBHPGMISA-N	344.415	1.393	10	50	EDCA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NN1CCOCC1	100149296	IVILTWKCTGPOMV-GXDHUFHOSA-N	331.332	1.038	10	50	EDCA	
CCCC[C@H](CC)OCCCNC=C1C(=O)NC(=S)NC1=O	6355409	NXMZDUWLDRRZIJ-NSHDSACASA-N	327.450	1.366	10	50	EDCA	
Cc1cnc(C(=O)NCc2ccc(N3CCNCC3)c(F)c2)cn1	237895237	XEQYDWINADUCJY-UHFFFAOYSA-N	329.379	1.264	10	50	EDCA	
COC(=O)Cn1cc(CN(CC2CC2)c2ccc(OC)cc2)nn1	831594624	XMSFOTGWWGACFQ-UHFFFAOYSA-N	330.388	1.876	10	50	EDCA	
C[C@@H]1CCc2cc(F)ccc2N1C=C1C(=O)N(C)C(=O)N(C)C1=O	312475	INURLZJMJKVGMO-SNVBAGLBSA-N	331.347	1.901	10	50	EDCA	
CN1N[C@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	238900839	KJRVQVYKOJDMLE-ZACQAIPSSA-N	337.379	1.437	10	50	EDCA	
CO[C@H]1CN(C(=O)Cc2ccc(N)cc2)C[C@H]1Cc1cc(C)no1	1704315877	WZANGPBUNPNBAB-PBHICJAKSA-N	329.400	1.824	10	50	EDCA	
CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(F)c1	2082945794	GLGPLMMGQCXRKY-CYBMUJFWSA-N	337.376	1.527	10	50	EDCA	
O=C(NCc1ccc(O)cc1O)N1CCCN(C(=O)C2CC2)CC1	534651835	XIGVUYRAKOCPEM-UHFFFAOYSA-N	333.388	1.252	10	50	EDCA	
CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1F	2082929094	DJIBRMIVHNHIHC-LLVKDONJSA-N	337.376	1.527	10	50	EDCA	
O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1	9064	ZCMFEWUYBFMLIN-UHFFFAOYSA-N	341.275	1.986	10	50	EDCA	in-vitro
O=C(NN1C(=O)CSC1=S)c1ccccc1Br	1225507	LTSANEVJWWSQNU-UHFFFAOYSA-N	331.216	1.954	10	50	EDCA	
Nc1nonc1/N=N\N(Cc1ccc([N+](=O)[O-])cc1)c1nonc1N	100500615	LRYWERRQAXHOOC-RGEXLXHISA-N	346.267	1.231	10	50	EDCA	
C[C@H](C1CCN(C(=O)c2cccc(O)c2O)CC1)N1CCOCC1	72481289	VPBYRUSGHUGKNE-CYBMUJFWSA-N	334.416	1.671	10	50	EDCA	
COc1ccc(N2CCN(c3cc(OC)nc(N)n3)[C@@H](C)C2)cc1	95374759	GXGYWPBXYOAYDJ-LBPRGKRZSA-N	329.404	1.791	10	50	EDCA	
COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N=C1O	2994573	CRYWJHOHJMFHGX-UHFFFAOYSA-N	331.328	1.122	10	50	EDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)C1CCNCC1	238154172	ZUCCLWHRYIJLSP-UHFFFAOYSA-N	335.423	1.403	10	50	EDCA	
C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1CCCN1C1CCOCC1	183461992	IVDFPAGULCSTQR-BBRMVZONSA-N	348.443	1.788	10	50	EDCA	
Cn1c(Sc2ncc([N+](=O)[O-])s2)nnc1[C@@H]1CCCNC1	192457898	WAABZVDHCICNNA-SSDOTTSWSA-N	326.407	1.798	10	50	EDCA	
Cc1cc(C(=O)N2CCN3C(=O)NC[C@H]3C2)c(C)n1-c1ccccn1	176217854	UOCNORFATKTBEK-AWEZNQCLSA-N	339.399	1.339	10	50	EDCA	
C[C@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C[C@@H](C)N1	154095851	DQBNZGJLRZXQMP-PIEANVHJSA-N	329.444	1.745	10	50	EDCA	
Cc1cccc(N2C(=O)/C(=C\NC[C@H]3CCCO3)C(=O)NC2=S)c1	5687265	HJIQVVQRSWLPON-JFBXQDQPSA-N	345.424	1.395	10	50	EDCA	
Cn1ccnc(N2CCC[C@@H](NCc3ccc4c(c3)CCO4)C2)c1=O	275616195	RJBRGHCVMGPDJF-MRXNPFEDSA-N	340.427	1.474	10	50	EDCA	
CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(C[C@@H]3CCCO3)C2=O)cc1	12436603	ZYUZFHHCUMSGSZ-QTNMRXCUSA-N	343.383	1.393	10	50	EDCA	
O=C(Cc1ccc2c(c1)CCO2)NC[C@@H](O)c1ccc(O)c(O)c1	1875319892	XHTCVWDPXMGEBK-MRXNPFEDSA-N	329.352	1.425	10	50	EDCA	
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21	13209836	CUIHODIOWPLCMG-UHFFFAOYSA-N	330.208	1.690	10	50	EDCA	
CC1(C)OC(=O)C(=CNc2ccc(Br)cn2)C(=O)O1	23127148	QHFOXJGGDKYKFE-UHFFFAOYSA-N	327.134	1.976	10	50	EDCA	in-vitro
Cc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)o1	1164281	FXBANHZGPICQGQ-VKRGWIQLSA-N	343.451	1.976	10	50	EDCA	
O=S1(=O)CC[C@@H](NC2CCN(c3ccc4c(c3)OCO4)CC2)C1	828395673	WOQNFPRUNOQZHP-CYBMUJFWSA-N	338.429	1.161	10	50	EDCA	
Cc1ccccc1N1C(=O)/C(=C\NC[C@H]2CCCO2)C(=O)NC1=S	5687298	UHMOUURKNMAILV-YGYTWAPGSA-N	345.424	1.395	10	50	EDCA	
O=C(O)[C@@H]1Nc2c(C(=O)N3CCOCC3)cccc2[C@@H]2C=CC[C@H]12	101568809	BAFWMUGYCDOMKF-DETPVDSQSA-N	328.368	1.697	10	50	EDCA	
Cc1ccc2c(c1)/C(=C1/SC(N3CCOCC3)=NC1=O)C(=O)N2	16115003	YAPMQLZYOXXILK-SEYXRHQNSA-N	329.381	1.620	10	50	EDCA	
C[C@@H](O)[C@H]1CCN(C(=O)C(=O)NCc2ccc(N3CCCC3)cc2)C1	283305877	UIOLJBGKTHECPP-ZBFHGGJFSA-N	345.443	1.132	10	50	EDCA	
COc1ccc(N2CCC(N3CC[C@]4(CC(=O)NC4=O)C3)CC2)cc1	82100030	KLWIVEQYKXEAJF-IBGZPJMESA-N	343.427	1.403	10	50	EDCA	
CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)cc1	813601	WBLRWQFVVHCCLM-LDDOYCOJSA-N	328.368	1.119	10	50	EDCA	
CCN1C(=O)NC(=O)/C(=C/NCCc2c[nH]c3ccccc23)C1=O	18090748	ZLDAFEUDMFCJDQ-RAXLEYEMSA-N	326.356	1.282	10	50	EDCA	
O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1O	2998665	JXDSWZMSVUEUDO-WQLSENKSSA-N	343.270	1.901	10	50	EDCA	
COc1cccc(-c2ccc(O)c(CN3CCN(C=O)CC3)c2)n1	15004716	WGMSHFQXYQSQRN-UHFFFAOYSA-N	327.384	1.737	10	50	EDCA	
COc1ccc(N2CCN(C(=O)c3nn(C)cc3C(=O)O)CC2)cc1	20614435	DBWZUXTZBZHLFV-UHFFFAOYSA-N	344.371	1.089	10	50	EDCA	
CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=S)N(CC)C2=O)cc1	5817809	DHGNMIBCXGGLTN-XFXZXTDPSA-N	347.396	1.422	10	50	EDCA	
O=C(O)[C@@H]1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)CCO1	534672960	KIZMPLBVIPSOTK-INIZCTEOSA-N	334.372	1.170	10	50	EDCA	
Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccc(F)c1	2971256	GWNRNGIXINPPGE-UHFFFAOYSA-N	327.315	1.983	10	50	EDCA	
Cn1ncnc1CCNC1CCN(c2ccc3c(c2)OCO3)CC1	1506424066	YZDXOORSRKEPGZ-UHFFFAOYSA-N	329.404	1.345	10	50	EDCA	
Nc1ccc(O)c2c1C(=O)c1c(O)cc(Br)c(N)c1C2=O	5420586	HZUBBVGKQQJUME-UHFFFAOYSA-N	349.140	1.800	10	50	EDCA	
CNCC(=O)N1CCC[C@@H](N2CCN(c3ccc(OC)cc3)CC2)C1	72169187	VVEZZWNIRVHNGP-QGZVFWFLSA-N	346.475	1.028	10	50	EDCA	
O=C1CCCCN1CC1CCN(C(=O)c2cccc(O)c2O)CC1	187100951	QHRVOOMCNFWIJG-UHFFFAOYSA-N	332.400	1.963	10	50	EDCA	
COc1cccc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)c1	2082933784	QUEHSCSKTAWFJV-ZDUSSCGKSA-N	349.412	1.396	10	50	EDCA	
C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1COCCN1C1CCCC1	193785875	FLRUNXFCXCPHGL-XJKSGUPXSA-N	348.443	1.788	10	50	EDCA	
CCOc1ccc([N+](=O)[O-])cc1C=C1C(=O)N(C)C(=O)N(C)C1=O	3003933	YFKSPOFFCZSKBF-UHFFFAOYSA-N	333.300	1.427	10	50	EDCA	
CCCCN/C=C1/C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	22781608	UELVVGGZXGFUHN-KAMYIIQDSA-N	331.372	1.942	10	50	EDCA	
C[C@H](Cn1cncn1)C(=O)NCc1ccc(N2CCOCC2)cc1	23367946	OBZNLGOGLSNTOU-CQSZACIVSA-N	329.404	1.067	10	50	EDCA	
CCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1	5311730	MMSBWTNDXRUDSK-UHFFFAOYSA-N	345.399	1.975	10	50	EDCA	
COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NCCc1ccc(N)cc1	253415915	CFWNDKWZMDVXGC-GJZGRUSLSA-N	340.445	1.463	10	50	EDCA	
Cc1cc(C)c(N2C(=O)NC(=O)/C(=C/NCCCO)C2=O)c(C)c1	6130851	UCCWZKZFUSSHRH-LCYFTJDESA-N	331.372	1.051	10	50	EDCA	
O=C(NCc1ccc(N2CCNCC2)c(F)c1)c1ncncc1Cl	237694694	MAIRMVNIIGTYGX-UHFFFAOYSA-N	349.797	1.609	10	50	EDCA	
Cc1cccc(N/C=C2/C(=O)NC(=O)N(C[C@@H]3CCCO3)C2=O)c1	3880766	CZVNEPWJWPUOTD-GFAPJHNFSA-N	329.356	1.548	10	50	EDCA	
O=C1NC(=O)C(=Cc2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1	2891464	VRYDEYPJFXPKBZ-UHFFFAOYSA-N	326.264	1.394	10	50	EDCA	
COC(=O)CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S	5101931	IJLCSAGADKAMKG-UXBLZVDNSA-N	338.366	1.969	10	50	EDCA	
Oc1ccc(-c2cnccn2)cc1CNCCCN1CCOCC1	12128502	GBOROZSGYRUWGI-UHFFFAOYSA-N	328.416	1.661	10	50	EDCA	
COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1OC	2831577	JPPXVMOFTVFVIV-UHFFFAOYSA-N	334.328	1.146	10	50	EDCA	
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1O	5670500	KQLIOSAXJVDFFV-UHFFFAOYSA-N	327.159	1.069	10	50	EDCA	
O=C(O)[C@H]1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)CCO1	534672961	KIZMPLBVIPSOTK-MRXNPFEDSA-N	334.372	1.170	10	50	EDCA	
COc1ccc(N2CCC(NCCc3nc(N)cc(O)n3)CC2)cc1	584897071	YSMKIPWKMYDBJY-UHFFFAOYSA-N	343.431	1.574	10	50	EDCA	
COC(=O)c1ccc(O)c(CN(CCS(C)(=O)=O)C(C)C)c1	1775991117	PZPUISDRJOVXFQ-UHFFFAOYSA-N	329.418	1.434	10	50	EDCA	
O=C1N=C(O)/C(=C\c2cc(O)c(O)c(Br)c2)C(=O)N1	6765331	VKXIODDKYKYLRY-UHFFFAOYSA-N	327.090	1.450	10	50	EDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CCC[C@@H](N)C1	237222594	CBJIDCSQDGNVQI-DLBZAZTESA-N	331.460	1.999	10	50	EDCA	
COc1ccc(N2CCN(C(=O)[C@H]3C[C@H](F)CN3)CC2)cc1F	188794191	OPNGCFJXIOXPHK-SMDDNHRTSA-N	325.359	1.183	10	50	EDCA	
COc1ccc(N(CC(=O)O)CC(=O)NCc2ccccc2)cc1	34926453	TWYWUYWNOJKGNL-UHFFFAOYSA-N	328.368	1.903	10	50	EDCA	
Oc1ccc(Cl)cc1CN1CC[C@H](N2CCC(O)CC2)[C@@H](O)C1	1565505792	DFCPBFSZKJMYRK-RDJZCZTQSA-N	340.851	1.438	10	50	EDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1CCCNC1	195173253	KNMPPLNLKBIDFS-AWEZNQCLSA-N	335.423	1.403	10	50	EDCA	
CN1N[C@H](c2ccccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	170621063	KJRVQVYKOJDMLE-GVDBMIGSSA-N	337.379	1.437	10	50	EDCA	
CCc1cc(N2CCC[C@H](NC(=O)c3cccc(O)c3O)C2)ncn1	193066530	XGUOYSPEKJDPGX-ZDUSSCGKSA-N	342.399	1.849	10	50	EDCA	
C[C@H](O)[C@H]1CCN(C(=O)C(=O)NCc2ccc(N3CCCC3)cc2)C1	283305868	UIOLJBGKTHECPP-HOCLYGCPSA-N	345.443	1.132	10	50	EDCA	
COc1ccc(OC)c(N2C(=O)/C(=C/c3ccc[nH]3)C(=O)N=C2O)c1	306192	NRBZTTPECFHXEQ-XYOKQWHBSA-N	341.323	1.903	10	50	EDCA	
CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(C[C@H]3CCCO3)C2=O)cc1	12436604	ZYUZFHHCUMSGSZ-MKRLJBPISA-N	343.383	1.393	10	50	EDCA	
CN1N[C@H](c2ccccc2O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21	19171822	LUAULCKNWSNUHE-BZUAXINKSA-N	329.400	1.570	10	50	EDCA	
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSCCO	8581031	HZSKZNFEBAKQEG-UHFFFAOYSA-N	330.406	1.235	10	50	EDCA	
Cn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc(N2CCOCC2)cc1	328645658	SFWJOVYDELCZJZ-ROUUACIJSA-N	342.443	1.877	10	50	EDCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(C)C(=O)[C@@H]21	15320539	FWXFFGWGMHQQTN-LWGWVAHUSA-N	346.383	1.137	10	50	EDCA	
CSCc1n[nH]c(CNCc2ccc(N3CCN(C)CC3)cc2)n1	886326705	QDUZLVSGWXHPRH-UHFFFAOYSA-N	346.504	1.709	10	50	EDCA	
COc1ccc(N2CCN(C(=O)C3CCN(C(C)=O)CC3)CC2)cc1	6715395	LFQJZWCVLUYYGK-UHFFFAOYSA-N	345.443	1.602	10	50	EDCA	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)cc(OC)c1O	458375	CTDOIBWHSJEVPS-NSHDSACASA-N	326.736	1.855	10	50	EDCA	
Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccccc1F	4703324	LXRGOEMLQUXCKJ-UHFFFAOYSA-N	327.315	1.983	10	50	EDCA	
NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCOC3)cc2)C1	229689404	MUVLWVLGEWBJEI-HUUCEWRRSA-N	331.416	1.041	10	50	EDCA	
CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21	459733	QMTRMWMRYMGITN-YPKPFQOOSA-N	343.408	1.726	10	50	EDCA	
CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(C)cc1	2082927043	XCRZQBPOFUUIFM-AWEZNQCLSA-N	333.413	1.696	10	50	EDCA	
CC(C)(C)c1ccc(O)c(CN2CCO[C@@]3(CNCCOC3)C2)c1	72125380	AWZZADHGQZLIFO-IBGZPJMESA-N	334.460	1.881	10	50	EDCA	
CC1=NN(c2ccccc2)C(=O)[C@@H]1C=C1C(=O)N(C)C(=O)N(C)C1=O	100276468	CYVIROVNENHHSM-GFCCVEGCSA-N	340.339	1.002	10	50	EDCA	
CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21	276661	QLVDVAIAEXOPAU-SEYXRHQNSA-N	329.381	1.336	10	50	EDCA	
CCCCN(Cc1ccccc1O)C(=O)C(=O)N1CCN[C@@H](C)C1	817974936	OLTBRCLSRPKVBC-AWEZNQCLSA-N	333.432	1.341	10	50	EDCA	
O=S1(=O)CC[C@H](NC2CCN(c3ccc4c(c3)OCO4)CC2)C1	828395677	WOQNFPRUNOQZHP-ZDUSSCGKSA-N	338.429	1.161	10	50	EDCA	
CN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O	5061825	MWFSBCBVVJLBIB-WQLSENKSSA-N	341.279	1.946	10	50	EDCA	
COc1ccc(N(CC(=O)O)CC(=O)NCCc2ccccc2)cc1	34926479	WQQNMSZKVFZAEH-UHFFFAOYSA-N	342.395	1.945	10	50	EDCA	
O=S1(=O)CC[C@H](NC2CCN(c3ccc4c(c3)CCC4)CC2)C1	828395428	CRANNXBQTFTOAR-KRWDZBQOSA-N	334.485	1.921	10	50	EDCA	
CC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccccc3O)S2)CC1	133241	KGIUTIANTQIKIP-UVTDQMKNSA-N	331.397	1.527	10	50	EDCA	
CC(=O)N1CCC[C@@](O)(C(=O)NCc2ccc(N3CCCC3)cc2)C1	285259559	RRQQYMUDXSBOMW-IBGZPJMESA-N	345.443	1.276	10	50	EDCA	
COCCN1CC[C@@H](CN(C)C(=O)NCc2ccc(O)cc2O)C1	534640773	BFQMKINZBFJVAO-ZDUSSCGKSA-N	337.420	1.208	10	50	EDCA	
CN1C(=O)C(=CNC[C@@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)N(C)C1=O	22589706	UETZUGMWJJUFBP-DIFFPNOSSA-N	337.420	1.088	10	50	EDCA	
COc1ccc(N2CC3(CN(CC(=O)Nc4cnn(C)c4)C3)C2)cc1	2356147882	VMRGDFAMRNNHKQ-UHFFFAOYSA-N	341.415	1.189	10	50	EDCA	
CN1C(=O)C(=Cc2cc3c(cc2Cl)OCO3)C(=O)N(C)C1=S	450793	KCPGIZRVXSOSHP-UHFFFAOYSA-N	338.772	1.667	10	50	EDCA	
C[C@@H](C1CCN(C(=O)c2cccc(O)c2O)CC1)N1CCOCC1	72481288	VPBYRUSGHUGKNE-ZDUSSCGKSA-N	334.416	1.671	10	50	EDCA	
CC[C@H](C)N1C(=O)/C(=C/c2cnc(N(C)C)nc2)C(O)=NC1=S	473060	JJUQHRUOILKLQQ-CAXXOGMASA-N	333.417	1.808	10	50	EDCA	
CNC(=O)C[C@H](C)N(C)C1CCN(c2ccc3c(c2)OCO3)CC1	65508291	ZEFZHEZOPWIQLW-ZDUSSCGKSA-N	333.432	1.841	10	50	EDCA	
NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	112898371	ZSHVRTLGPXLAJV-WHWKNOJMSA-N	329.400	1.013	10	50	EDCA	
C[C@@H](O)[C@@H]1CCN(C(=O)C(=O)NCc2ccc(N3CCCC3)cc2)C1	283305848	UIOLJBGKTHECPP-GDBMZVCRSA-N	345.443	1.132	10	50	EDCA	
CN(CCCC(=O)O)C(=O)/C=C/c1ccc(N2CCOCC2)cc1	237283871	ZVDIOYDJJHGDCJ-RMKNXTFCSA-N	332.400	1.860	10	50	EDCA	
O=C1c2ccccc2C(=O)c2c1[nH][n+](=O)n2CCc1ccc(F)cc1	334157379	OUKITZGXLBKOMQ-UHFFFAOYSA-O	338.318	1.888	10	50	EDCA	
CC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1	133248	DZZAJJSJHZRDMQ-UVTDQMKNSA-N	331.397	1.527	10	50	EDCA	
O=C1NC(=O)C(=Cc2ccc(OC(=O)c3cccs3)cc2)C(=O)N1	4907083	CMKJMDPZPGZTDA-UHFFFAOYSA-N	342.332	1.717	10	50	EDCA	
Cc1ccc(-n2nc(C)c(C=C3C(=O)NC(=O)NC3=O)c2C)cc1C	3464175	NYNNLPZBOSLMFQ-UHFFFAOYSA-N	338.367	1.855	10	50	EDCA	
COc1ccc(N2CCN(C(=O)c3c[nH]nc3C)CC2)c(OC)c1	870164157	PUGPCLPSQYDUHA-UHFFFAOYSA-N	330.388	1.698	10	50	EDCA	
O=C(O)[C@H]1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	178266839	ILFBLSDZMPXDTG-VFQAQYNWSA-N	330.384	1.470	10	50	EDCA	
CSc1ncc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cn1	457030	PMPHHXZPZXBCSK-GHXNOFRVSA-N	346.412	1.993	10	50	EDCA	
COc1ccc(CCNC[C@H](O)c2ccc(O)c(O)c2)cc1OC	1551686	DIPGFXJERHNAQQ-INIZCTEOSA-N	333.384	1.981	10	50	EDCA	in-vitro
Cc1cc(F)ccc1[C@@H]1C(=O)NCCN1C(=O)c1cccc(O)c1O	193174171	BKIVLJBMRDMDRD-OAHLLOKOSA-N	344.342	1.859	10	50	EDCA	
O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc2c(c1)OCO2	5035054	JUNFNNULXMKDRD-SDQBBNPISA-N	340.291	1.670	10	50	EDCA	
COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1	4117253	BTOPSOQDDAFROP-HNNXBMFYSA-N	333.388	1.570	10	50	EDCA	
CC(=O)NN1C(=O)/C(=C2\C(=O)N(C)c3ccccc32)SC1=S	1776380	MAGKQUGVMCSRBP-ZHACJKMWSA-N	333.394	1.286	10	50	EDCA	
COc1cc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1OC	6974166	WTDLGMDMTCVXJJ-UHFFFAOYSA-N	349.343	1.059	10	50	EDCA	
CN1/C(=C/C=C2C(=O)NC(=S)NC2=O)C(C)(C)c2ccccc21	284219	PUSFVWZINMLTED-UKTHLTGXSA-N	327.409	1.755	10	50	EDCA	
CN[C@H]1CCCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	134210692	NKCVAIAXIRZQKS-NADMHLTPSA-N	329.444	1.747	10	50	EDCA	
COc1ccc(N2CCC(N[C@@H]3CCN(C(C)=O)C[C@H]3O)CC2)cc1	244787767	QDIUIAUVDGQDMB-RTBURBONSA-N	347.459	1.235	10	50	EDCA	
CC[C@H](NCc1cc(Cl)cc(F)c1O)C(=O)N1CCOCC1	1461265824	OMXBQMNLAYOULO-ZDUSSCGKSA-N	330.787	1.912	10	50	EDCA	
COc1cc(OC)c2ccccc2c1C=C1C(=O)NC(=S)NC1=O	222379084	JHOPCCOYRKEHQU-UHFFFAOYSA-N	342.376	1.771	10	50	EDCA	
Cn1ccnc(N2CCC[C@H](NCc3ccc4c(c3)CCO4)C2)c1=O	275616189	RJBRGHCVMGPDJF-INIZCTEOSA-N	340.427	1.474	10	50	EDCA	
CCOC(=O)c1cnn2c(O)cc(CN(C)c3c(C)noc3C)nc12	746496272	ZEPSVDMQRBETSR-UHFFFAOYSA-N	345.359	1.853	10	50	EDCA	
CCOC(=O)c1ccccc1N/C=C1\C(=O)NC(=S)N(C)C1=O	2827653	QNXRUKVBCBQAEX-CSKARUKUSA-N	333.369	1.032	10	50	EDCA	
CCN1C(=O)NC(=O)/C(=C\Nc2ccc(Cl)c(C(=O)O)c2)C1=O	20254741	VGVGNGKOXKKXKF-RMKNXTFCSA-N	337.719	1.432	10	50	EDCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CN(C)C(=O)N3)CC2(C)C)cc1	77337438	QPOAKRWOVZFKDT-HNNXBMFYSA-N	346.431	1.146	10	50	EDCA	
O=C1OC[C@H]2CN(C3CCN(c4ccc5c(c4)OCO5)CC3)C[C@@H]12	2356146077	QHALUTBIYBLQQR-IUODEOHRSA-N	330.384	1.489	10	50	EDCA	
COc1ccc(N2C(=O)/C(=C\c3ccc[nH]3)C(=O)NC2=S)cc1	100345664	DSBVDIGYTRLFHF-LCYFTJDESA-N	327.365	1.855	10	50	EDCA	
COCc1cc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)on1	1875276239	NTUGFOHLMVMSDW-UHFFFAOYSA-N	344.415	1.503	10	50	EDCA	
COc1ccc(N2CCN(C(=O)c3cccc4nn[nH]c34)CC2)cc1	189542333	UHGDBQZPZPWNHY-UHFFFAOYSA-N	337.383	1.929	10	50	EDCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1O	1234726	MXJYMMBWGRJYDW-BJMVGYQFSA-N	325.367	1.687	10	50	EDCA	
COc1ccc(N2CCN([C@@H]3CCCN(CCC(N)=O)C3)CC2)cc1	72153578	YIAFZADWALCSTR-QGZVFWFLSA-N	346.475	1.157	10	50	EDCA	
C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1CCCN1C1CCOCC1	183462038	IVDFPAGULCSTQR-XJKSGUPXSA-N	348.443	1.788	10	50	EDCA	
COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1)CC2	299764978	WUFLIVUCLYZLQI-OLZOCXBDSA-N	331.376	1.629	10	50	EDCA	
Cc1cc(C(=O)N2C[C@H](F)C[C@H]2C(N)=O)c(C)n1-c1ccccn1	286968065	RVBXARRGAVKZNY-OCCSQVGLSA-N	330.363	1.527	10	50	EDCA	
COc1ccc(N/C=C2/C(=O)[N+]([C@@H]3CCS(=O)(=O)C3)N=C2C)cc1	340841878	CCRUOJLJQRYSEO-CYBMUJFWSA-N	349.412	1.234	10	50	EDCA	
C[C@@H](NC1=NC(=O)/C(=C/c2ccccc2-n2cccn2)S1)C(=O)O	5720974	IAKMWWMHZXECRI-PEHNMLCRSA-N	342.380	1.905	10	50	EDCA	
Cc1ccc(N2CCN(C(=O)c3cccc(O)c3O)CC2=O)cc1	82108970	SRDFUVVELGGTOL-UHFFFAOYSA-N	326.352	1.895	10	50	EDCA	
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1O	2974593	YSRGODBNSOPUPO-UHFFFAOYSA-N	338.747	1.878	10	50	EDCA	
O=C(Cc1ccc2c(c1)CCO2)NC[C@H](O)c1ccc(O)c(O)c1	1875319891	XHTCVWDPXMGEBK-INIZCTEOSA-N	329.352	1.425	10	50	EDCA	
NC(=O)[C@H]1CCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	112898370	ZSHVRTLGPXLAJV-CDVVCGDMSA-N	329.400	1.013	10	50	EDCA	
Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccncc1	366339	UDGDUWOPQJFCFU-UHFFFAOYSA-N	326.381	1.403	10	50	EDCA	
CCN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)C(O)=NC1=S	441003	VMADZIZBLHLIQX-FPYGCLRLSA-N	349.324	1.810	10	50	EDCA	
COC(=O)c1ccc(O)c([C@H](C(=O)O)N2Cc3ccccc3C2=O)c1	2356147559	BYEASTQIRIGGNX-OAHLLOKOSA-N	341.319	1.961	10	50	EDCA	
C[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C[C@@H](C)N1	154096062	DQBNZGJLRZXQMP-IDSJHHPBSA-N	329.444	1.745	10	50	EDCA	
O=C1NC(=S)NC(=O)C1=CNc1ccc(Br)cc1	6493885	WQQVDYFCVMRAMA-UHFFFAOYSA-N	326.175	1.276	10	50	EDCA	
O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccccc2)SC1=S	1908126	ZTDKNVSCNHFUTP-LKJZUNMESA-N	337.378	1.816	10	50	EDCA	
COc1ccc(N2CCN(C(=O)c3c(C(=O)O)cnn3C)CC2)cc1	20614510	RYWFZTMFLJWCND-UHFFFAOYSA-N	344.371	1.089	10	50	EDCA	
NC1(CNC(=O)Cc2ccc(O)c(O)c2)C2CC3CC(C2)CC1C3	1775997067	UDCLWYLBNUNCIY-UHFFFAOYSA-N	330.428	1.910	10	50	EDCA	
CN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O	5061801	HMUVCJNWVNEJHR-FLIBITNWSA-N	341.279	1.946	10	50	EDCA	
Cc1cccc2nc(COC(=O)c3cccc(O)c3O)cc(=O)n12	170600018	BNYZXFFBZPBBQN-UHFFFAOYSA-N	326.308	1.771	10	50	EDCA	
CN1C(=O)NC(=O)/C(=C/c2ccc(O)c(Br)c2)C1=O	5061539	XTZDEPZCHPWGNQ-DAXSKMNVSA-N	325.118	1.246	10	50	EDCA	
CC(C)c1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)on1	1875258294	LTZYAVNCNWRHFB-UHFFFAOYSA-N	342.399	1.664	10	50	EDCA	
CCn1cc(C(=O)C(=O)NCc2c(O)ccc3c2CCCC3)cn1	170591010	UJJLWKXVTOKGOT-UHFFFAOYSA-N	327.384	1.987	10	50	EDCA	
O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(O)c(C(=O)O)c1)C2=O	533571	FSROQCRWDQCJRO-UHFFFAOYSA-N	327.248	1.589	10	50	EDCA	
CN(C)C(=O)Cc1ccc(NC(=O)Cc2ccc(O)c(O)c2)cc1	1464247929	CMAVEUKDJBPAIP-UHFFFAOYSA-N	328.368	1.910	10	50	EDCA	
O=C1/C(=C/c2ccncc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	3878188	PHPRQMHXHIMMIV-QBQSQJOESA-N	340.451	1.470	10	50	EDCA	
Cc1ccc(S(=O)(=O)NCCC/N=[N+](/O)C(C)(C)[N+](=O)[O-])cc1	253394631	GJEWYBXITAJOJH-UHFFFAOYSA-N	345.401	1.530	10	50	EDCA	
CC(=O)N1CCN(c2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)CC1	1875385702	ZOFJUWDDCUFMBG-AVRDEDQJSA-N	329.444	1.828	10	50	EDCA	
Cc1nc2cc(C(=O)NC[C@H](N)c3ccc(N(C)C)cc3)cnc2[nH]1	2325790376	HRVQPCMHVHHJIJ-HNNXBMFYSA-N	338.415	1.762	10	50	EDCA	
Nc1n[nH]c(CCNC2CCN(c3ccc4c(c3)CCC4)CC2)n1	1506409216	VXFBFWMSTSPELL-UHFFFAOYSA-N	326.448	1.677	10	50	EDCA	
CN1C(=O)NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O	5061641	JGOQJPVXEXBAMS-WQLSENKSSA-N	340.291	1.736	10	50	EDCA	
COC(=O)c1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1	19782277	ZTDTZAUIVVAQHA-KAMYIIQDSA-N	345.424	1.691	10	50	EDCA	
O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21	3876868	PAZPNGYXNBABCM-UHFFFAOYSA-N	326.352	1.270	10	50	EDCA	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CCC4)CC2)cc1	8974616	QWPZFGOIXVNOMT-UHFFFAOYSA-N	326.400	1.594	10	50	EDCA	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(N(C)C)cc1	466597	HTIZEHSKRFAOFL-LCYFTJDESA-N	333.413	1.325	10	50	EDCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCC(C)C	2820346	JBDDZWSEUHHVKQ-UHFFFAOYSA-N	332.356	1.870	10	50	EDCA	
COCCNC(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C	4054611	PSRAOBZDQXUKGM-UHFFFAOYSA-N	345.355	1.948	10	50	EDCA	
COc1ccc(N2CCN(CC(=O)Nc3nncs3)CC2)cc1	13323687	LVYNNMPBMORBBX-UHFFFAOYSA-N	333.417	1.307	10	50	EDCA	
O=C(C1CC1)N1C[C@@H]2CN(Cc3ccc(F)cc3O)C[C@]2(C(=O)O)C1	1565508823	KXVPRIAKXPSIKQ-UGSOOPFHSA-N	348.374	1.286	10	50	EDCA	
O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc2ccccc2[nH]c1=O	105878	LLWNBFNLXNLBLX-RVDMUPIBSA-N	331.331	1.990	10	50	EDCA	
CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(F)c1	2082945795	GLGPLMMGQCXRKY-ZDUSSCGKSA-N	337.376	1.527	10	50	EDCA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCc1ccc3c(c1)OCO3)C(=O)C2=O	1805595	MXHSZFFTAFNBDI-MOPGFXCFSA-N	343.379	1.996	10	50	EDCA	biogenic
O=C1/C(=C/c2ccccc2)SC(=S)N1N1C(=O)[C@H]2C[C@H]2C1=O	4107840	UQFVECUAHPNBRR-WSNUNZGCSA-N	330.390	1.808	10	50	EDCA	
CN1CCN(C2=NC3=S=C(c4ccccc4)C(=O)N3C=C2)CC1	334159197	ZUQCPQSQFQNCKQ-UHFFFAOYSA-N	326.425	1.043	10	50	EDCA	
C[C@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C[C@H](C)N1	154095948	DQBNZGJLRZXQMP-TWZSPHTKSA-N	329.444	1.745	10	50	EDCA	
O=C1/C(=C\c2cccnc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	5986220	SPNNEPQLTTUSOV-VUUNSECVSA-N	340.451	1.470	10	50	EDCA	
CN1CCC(N2CCN(Cc3ccccc3O)C[C@H]2CCO)CC1	104399113	SYYMOAYDYNHFCN-GOSISDBHSA-N	333.476	1.355	10	50	EDCA	
C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1CCCN1C1CCOCC1	183462061	IVDFPAGULCSTQR-CZUORRHYSA-N	348.443	1.788	10	50	EDCA	
Nc1nc(NCc2ccc(N3CCOCC3)cc2)c2cn[nH]c2n1	32593190	MZBDAXUVSBQALQ-UHFFFAOYSA-N	325.376	1.384	10	50	EDCA	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\NCC1CCNCC1	19595587	BFOFNKVTXKBZOE-WJDWOHSUSA-N	343.387	1.790	10	50	EDCA	
C[C@@H]1[C@H](NC(=O)NCc2cccc(Cl)c2O)CCS1(=O)=O	1120063683	HCKHOQGSKUIYBL-LDYMZIIASA-N	332.809	1.420	10	50	EDCA	
Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c2cccnc12	19878916	KHPPAJXHNDBRGW-UHFFFAOYSA-N	343.427	1.605	10	50	EDCA	
COc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O	296957	OIMPXLXBAYXFCP-UHFFFAOYSA-N	341.186	1.372	10	50	EDCA	
COc1ccc(CN[C@H](C)c2nncn2C)cc1Cn1cncn1	952869632	XCGRCPAPEQNCLR-GFCCVEGCSA-N	327.392	1.314	10	50	EDCA	
C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1COCCN1C1CCCC1	193785861	FLRUNXFCXCPHGL-CJNGLKHVSA-N	348.443	1.788	10	50	EDCA	
O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1	15659801	RACSTANOGTYUIR-GHXNOFRVSA-N	343.270	1.901	10	50	EDCA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N2CCOCC2)cc1	184049	BVUQSLHVXVOVDT-INIZCTEOSA-N	345.399	1.714	10	50	EDCA	
O=C(O)CN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S	13343789	HVEKWGPHJZVSAS-RUDMXATFSA-N	340.338	1.586	10	50	EDCA	
COc1ccc(N(CC(=O)O)CC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)cc1	100157471	HDRVLHDKWVKSLS-SOUVJXGZSA-N	344.411	1.915	10	50	EDCA	
O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/N1CCOCC1	32673073	YPBIYZDCSMPRGD-ZRDIBKRKSA-N	349.774	1.135	10	50	EDCA	
Nc1nonc1N=NN(Cc1ccccc1[N+](=O)[O-])c1nonc1N	245326506	KYBPFKXQCCEHCE-UHFFFAOYSA-N	346.267	1.231	10	50	EDCA	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1OC	2994141	ASFKVIMSMYCPGN-UHFFFAOYSA-N	338.747	1.791	10	50	EDCA	
CCN1C(=O)/C(=C\NCCc2c[nH]c3ccccc23)C(=O)NC1=S	6007247	NKGDWKMDZMLXPK-RAXLEYEMSA-N	342.424	1.447	10	50	EDCA	
CNS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccsc2)cc1	408516318	DODARHBUNBSEJI-UHFFFAOYSA-N	347.443	1.425	10	50	EDCA	
Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(C)C1=O	464686	GTWKFWXDCLXGPX-GXDHUFHOSA-N	345.424	1.088	10	50	EDCA	
O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1ccc[nH]1	2272054	IEKFRNODCORAIA-GXDHUFHOSA-N	327.315	1.858	10	50	EDCA	
O=C(O)CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)SC1=S	2565362	IQMOOQROQJKYOI-WTKPLQERSA-N	340.338	1.586	10	50	EDCA	
CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1	3882454	WBLRWQFVVHCCLM-BASYENTBSA-N	328.368	1.119	10	50	EDCA	
COc1ccc(N2CCC(N3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)CC2)cc1	71765488	ACBOIBUFEFAYGF-FYXYJPLOSA-N	346.471	1.728	10	50	EDCA	
Cc1ccc(O)c(CNc2cccc(C(=O)NCCC(N)=O)c2)c1	130268574	CFVXCNPWZNGSHF-UHFFFAOYSA-N	327.384	1.918	10	50	EDCA	
Cc1no[n+]([O-])c1COc1ccccc1/C=C1\SC(=S)NC1=O	12561110	UARXDVJSOUUZEJ-SDQBBNPISA-N	349.393	1.684	10	50	EDCA	
CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C)ccc1O	2083733102	IRIPQQUIJHENDB-GFCCVEGCSA-N	349.412	1.402	10	50	EDCA	
Cc1cccc2c1NC(=O)/C2=C1\SC(=S)N(CCC(=O)O)C1=O	4698208	FKRYUVDLKGRGDP-BENRWUELSA-N	348.405	1.993	10	50	EDCA	
OCc1cn([C@@H]2CCCC[C@@H]2NCc2ccc3c(c2)CCO3)nn1	276322521	PBBVTPBCXLZNGP-DLBZAZTESA-N	328.416	1.979	10	50	EDCA	
Cc1ccc(S(=O)(=O)NCC/N=[N+](/[O-])C(C)(C)[N+](=O)[O-])cc1	252483081	DULZEXVPDBEOSJ-FYWRMAATSA-N	330.366	1.249	10	50	EDCA	
O=C1/C(=C/c2ccncc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	5987798	PHPRQMHXHIMMIV-PAKSIRSJSA-N	340.451	1.470	10	50	EDCA	
O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C(=O)N1	4118905	SXSQINUKGBEVEJ-UHFFFAOYSA-N	342.263	1.100	10	50	EDCA	
COc1ccc(N(C)CCN(C)c2nc(N)c3ncnc-3[nH]2)cc1	1875295116	RGCDOVAEVMBQJN-UHFFFAOYSA-N	327.392	1.468	10	50	EDCA	
CN1C(=O)C(=Cc2ccc(O)c(Br)c2)C(=O)N(C)C1=O	2936922	DANPUINAMIYZNU-UHFFFAOYSA-N	339.145	1.589	10	50	EDCA	
CNC(=O)CN1CCC[C@H](N2CCN(c3ccc(OC)cc3)CC2)C1	72165827	MTISRKJTQLGVNH-KRWDZBQOSA-N	346.475	1.028	10	50	EDCA	
C[C@]1(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)CCCCN1	237572825	RYEWOYFEQAYEHU-LJQANCHMSA-N	349.450	1.935	10	50	EDCA	
COc1ccc(N2CCC(NC[C@@H](O)c3cnn(C)c3)CC2)cc1	363565323	CMMGQJISLMBJGT-GOSISDBHSA-N	330.432	1.721	10	50	EDCA	
CCc1ccc(OCCCNC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	6574185	YYCWTIHMTPVGNP-UHFFFAOYSA-N	345.399	1.542	10	50	EDCA	
COc1ccc(N2CCN(C(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1	5051108	JNRMJOJQRHYGGK-UHFFFAOYSA-N	342.355	1.961	10	50	EDCA	
c1cc2c(cc1N1CCC(NCCSc3cnn[nH]3)CC1)OCO2	65383355	MIUJWFXALWCLHC-UHFFFAOYSA-N	347.444	1.884	10	50	EDCA	
O=C1OC[C@@H]2[C@@H]1Cc1cc(O)c(O)cc1[C@H]2c1ccc(O)c(O)c1	4428279	WQECJMDOMUSXDX-XWCIJXRUSA-N	328.320	1.986	10	50	EDCA	
CCOC(=O)c1ccccc1N/C=C1\C(=O)NC(=S)N(CC)C1=O	5817814	IJBUSXYXWPHECU-PKNBQFBNSA-N	347.396	1.422	10	50	EDCA	
CN1N[C@H](c2ccccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	238900836	KJRVQVYKOJDMLE-BBWFWOEESA-N	337.379	1.437	10	50	EDCA	
Cc1cc(O)n2ncc(C(=O)N3CCCC[C@@H]3c3noc(C)n3)c2n1	1775992129	JRQKYGXWAPUNFT-GFCCVEGCSA-N	342.359	1.802	10	50	EDCA	
OC[C@@]12COC[C@@H]1CN(C1CCN(c3ccc4c(c3)OCO4)CC1)C2	2356165548	DKMHOCIFJKQSGF-LIRRHRJNSA-N	346.427	1.325	10	50	EDCA	
CN(C)c1nccc(CNC(=O)NCc2cccc(Cl)c2O)n1	894022115	MLUREIUPXDQBCB-UHFFFAOYSA-N	335.795	1.901	10	50	EDCA	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc([N+](=O)[O-])ccc1O	39369094	QHIYFXPWGFGKEG-GFCCVEGCSA-N	337.357	1.656	10	50	EDCA	
CCc1cc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)on1	1875295364	IBDMUUKKGSKJON-UHFFFAOYSA-N	328.416	1.919	10	50	EDCA	
O=C(O)[C@@H]1Nc2c(C(=O)N3CCOCC3)cccc2[C@@H]2C=CC[C@@H]12	13154577	BAFWMUGYCDOMKF-NORZTCDRSA-N	328.368	1.697	10	50	EDCA	
O=C1NC(=O)C(=CNc2cccc(C(=O)c3ccccc3)c2)C(=O)N1	2826039	PRVCUCUTCOPCHR-UHFFFAOYSA-N	335.319	1.579	10	50	EDCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(OC)c1	1203009	HGOHSFZPPZSCSV-VZUCSPMQSA-N	339.394	1.990	10	50	EDCA	
COc1ccc(/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)c(OC)c1	12381448	CJKYNSZRILSZMR-WQLSENKSSA-N	332.356	1.964	10	50	EDCA	
CCCOc1ccc([N+](=O)[O-])cc1C=C1C(=O)N(C)C(=O)N(C)C1=O	2882446	VBSJWLNNGNQUTM-UHFFFAOYSA-N	347.327	1.817	10	50	EDCA	
O=C1CN(c2ccc(CNC(=O)c3cc(C4CC4)no3)cc2)CCN1	1875264674	PSQTUYLEMZBYEZ-UHFFFAOYSA-N	340.383	1.418	10	50	EDCA	
COc1ccc(N2CC3(C2)CN(c2nnnn2-c2ccccc2)C3)cc1	2356146675	PWCUVTWUDJBBJF-UHFFFAOYSA-N	348.410	1.998	10	50	EDCA	
CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br	3880440	YFTHJJMYZPYMPQ-UHFFFAOYSA-N	338.161	1.265	10	50	EDCA	
CC(=O)N1CCN(c2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)CC1	1875385704	ZOFJUWDDCUFMBG-PGRDOPGGSA-N	329.444	1.828	10	50	EDCA	
COc1cc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)cc(OC)c1O	440859	SYVVUDNDLGUNAT-UXBLZVDNSA-N	348.355	1.670	10	50	EDCA	
c1n[nH]c(SCCNC2CCN(c3ccc4c(c3)OCO4)CC2)n1	67675514	YEKUBFJXDFUZIG-UHFFFAOYSA-N	347.444	1.884	10	50	EDCA	
CCN(CC)c1ccc(CNC(=O)N2CCC(O)(C(N)=O)CC2)cc1	864095353	HFBVWRIXZHJEFY-UHFFFAOYSA-N	348.447	1.055	10	50	EDCA	
COc1ccc(N2CCN([C@H]3CCCN(C(=O)CCO)C3)CC2)cc1	72157780	RFSPSEAHPPRSAK-KRWDZBQOSA-N	347.459	1.191	10	50	EDCA	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3C)C2=O)cc1	503686	SLRHAGOQJRIGGA-GXDHUFHOSA-N	325.324	1.700	10	50	EDCA	
COC(=O)CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S	4866757	OVCLVHUOSMUFSO-UXBLZVDNSA-N	338.366	1.969	10	50	EDCA	
COc1ccc(N2CCN(c3nc(OC)nc(OC)n3)CC2)cc1	286247	MPRMDMKBBYFULT-UHFFFAOYSA-N	331.376	1.224	10	50	EDCA	
O=C(O)CN1C(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)SC1=S	2827560	DMJGNHJLNTYYCN-KTKRTIGZSA-N	338.341	1.434	10	50	EDCA	
CN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O	5061811	WRQALGRJWYGHCO-WQLSENKSSA-N	340.291	1.736	10	50	EDCA	
CN1C(=O)C(=CNc2ccccc2Br)C(=O)N(C)C1=O	8375494	DCSMHZDVTPTJIG-UHFFFAOYSA-N	338.161	1.795	10	50	EDCA	
O=C(O)[C@@H]1Nc2c(C(=O)N3CCOCC3)cccc2[C@H]2C=CC[C@@H]21	5046792	BAFWMUGYCDOMKF-PVXIVEMSSA-N	328.368	1.697	10	50	EDCA	
COc1cc([C@H](CC(N)=O)c2oc(C)cc(=O)c2O)cc(O)c1O	217819748	NTRLTCVLXUIGMR-VIFPVBQESA-N	335.312	1.081	10	50	EDCA	biogenic
CCN1C(=O)/C(=C2\SC(=S)N(CC(=O)O)C2=O)c2ccccc21	1220951	AACAAUQRMCLPLB-QXMHVHEDSA-N	348.405	1.709	10	50	EDCA	
O=C(O)CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)SC1=S	12652751	CNWGWZABZWJOHG-XBXARRHUSA-N	340.338	1.586	10	50	EDCA	
COc1ccc(N2CCC(N3CC[C@]4(CNC(=O)CO4)C3)CC2)cc1	1772807705	SJCNAFBVHGJFIS-IBGZPJMESA-N	345.443	1.255	10	50	EDCA	
Cc1nonc1/N=[N+](\O)C(Br)(Br)[N+](=O)[O-]	225421740	AACNJWFKNDXNQA-UHFFFAOYSA-N	345.915	1.541	10	50	EDCA	
CC1=NN(c2nc(=O)c(C)n[nH]2)C(=O)/C1=C\c1ccc(N(C)C)cc1	12371993	SBZCXOJSBGBTLG-ZROIWOOFSA-N	338.371	1.345	10	50	EDCA	
CCn1cc(CN(CCOC)C(=O)NCc2ccc(O)cc2O)cn1	534659098	MZGIUIOEVFCQPP-UHFFFAOYSA-N	348.403	1.672	10	50	EDCA	
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\NCc1ccccc1	19334964	CBBNVSJGXIIXNR-VBKFSLOCSA-N	335.363	1.939	10	50	EDCA	
CC(=O)c1cc(F)cc(CN2[C@H]3C[C@H]4[C@H]([C@@H]3O)[C@@H]3C[C@H]4[C@H](O)[C@@H]32)c1O	252535819	GYOSPEPVSDQJBN-HTULCYSESA-N	347.386	1.294	10	50	EDCA	
COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(Br)c1	465945	MGHWONJEYSGXGV-UHFFFAOYSA-N	341.186	1.372	10	50	EDCA	
c1ncn(C[C@@H]2CCCN2Cc2ccc(N3CCOCC3)cc2)n1	359976474	HPSPNLBKPRCDOA-SFHVURJKSA-N	327.432	1.779	10	50	EDCA	
O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	238077638	DNYGMUALMMAMFW-WHWKNOJMSA-N	330.384	1.612	10	50	EDCA	
COC(=O)c1ccc(O)c(CN2CCC(c3nncn3C)CC2)c1	1775994742	AJLLGAOTSDOWGX-UHFFFAOYSA-N	330.388	1.687	10	50	EDCA	
O=C(O)Cc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1	20493847	DEGBQBCUZCJKHF-UHFFFAOYSA-N	333.325	1.651	10	50	EDCA	
CC(=O)N1CCN(c2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)CC1	1875385703	ZOFJUWDDCUFMBG-GCJKJVERSA-N	329.444	1.828	10	50	EDCA	
Fc1cc(CN=c2ccc3ncc[nH]c-3n2)ccc1N1CCNCC1	2325752838	BZDRUUCWZJMTPF-UHFFFAOYSA-N	338.390	1.559	10	50	EDCA	
COC(=O)c1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1	966889	ULZBFHOWBIGMEH-UXBLZVDNSA-N	337.378	1.759	10	50	EDCA	
CN1C(=O)C(=CNc2ccc(Cl)c(C(=O)O)c2)C(=O)N(C)C1=O	2827153	NMQYKZNTFARFNV-UHFFFAOYSA-N	337.719	1.384	10	50	EDCA	
c1cc2c(cc1N1CCC(NCc3nnc4n3CCC4)CC1)OCO2	1506400089	TWQJGABGGKIYMT-UHFFFAOYSA-N	341.415	1.712	10	50	EDCA	
CCN(CC)CCN/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O	2223239	FYGXGBIBTRLTIQ-OWBHPGMISA-N	346.456	1.250	10	50	EDCA	
CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cn1	456149	CTCKPTKPVBVSSW-GHXNOFRVSA-N	340.364	1.865	10	50	EDCA	
CN1C(=O)NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O	5061656	LOJOCZYRBYKQHR-WQLSENKSSA-N	341.279	1.946	10	50	EDCA	
Cc1no[n+]([O-])c1COc1cccc(/C=C2\SC(=S)NC2=O)c1	12561116	JWBCXISGXAVUMX-SDQBBNPISA-N	349.393	1.684	10	50	EDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@]1(F)CCNC1	165418343	WUKWGNLZNVVLJD-KRWDZBQOSA-N	339.386	1.105	10	50	EDCA	
CN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)N(C)C1=S	450826	BXCQFCMBKWXNSL-UHFFFAOYSA-N	333.413	1.869	10	50	EDCA	
Cc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2C)on1	1875258524	ZBHWQRSNAMFSJN-UHFFFAOYSA-N	328.372	1.158	10	50	EDCA	
COc1cc(Br)cc(CN2CCN(CCO)CC2)c1O	23282120	BRJFHHJWWVUBQB-UHFFFAOYSA-N	345.237	1.273	10	50	EDCA	
CC(=O)c1cc(F)cc(CN2[C@H]3C[C@H]4[C@H]([C@@H]3O)[C@@H]3C[C@H]4[C@@H](O)[C@@H]32)c1O	252535820	GYOSPEPVSDQJBN-JQLUWMRHSA-N	347.386	1.294	10	50	EDCA	
CN1CCCc2cc(CNC(=O)CN3CCCC[C@@H](O)C3=O)ccc21	818750549	DZUHFGIFJIWAMM-QGZVFWFLSA-N	345.443	1.059	10	50	EDCA	
CN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)c2ccccc21	13370669	TYQDZFOBJOYSFA-QXMHVHEDSA-N	348.405	1.709	10	50	EDCA	
Cn1nccc1[C@@H]1NC(=O)CC[C@H]1NCc1ccc2c(c1)CCO2	284618923	SIYXQMPZXQAYTN-RDTXWAMCSA-N	326.400	1.465	10	50	EDCA	
C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1COCCN1C1CCCC1	193785894	FLRUNXFCXCPHGL-CZUORRHYSA-N	348.443	1.788	10	50	EDCA	
CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@](C)(C(=O)O)N[C@H]2c1ccccc1O	245254837	CKKSMJUTOODXSR-AHXJXLJNSA-N	346.383	1.281	10	50	EDCA	
O=C(c1cccc(O)c1O)N1CCN(CC(F)(F)C(F)F)CC1	193069920	RINAMEHVFNNIOS-UHFFFAOYSA-N	336.285	1.756	10	50	EDCA	
COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(OC)c1O	6180722	LWYOGMGPRDGGMT-MDWZMJQESA-N	340.335	1.871	10	50	EDCA	
COc1ccc([N+](=O)[O-])cc1C=C1C(=O)N(C)C(=S)N(C)C1=O	318247	RKIIKAAXTLSQHO-UHFFFAOYSA-N	335.341	1.202	10	50	EDCA	
CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(CC)C2=O)cc1	9186950	LMPLPGAFCZLRJD-XFXZXTDPSA-N	331.328	1.257	10	50	EDCA	
COc1ccccc1N1C(=O)C(=Cc2cccn2C)C(=O)NC1=S	1857666684	KBRYRNJUXGPIQF-UHFFFAOYSA-N	341.392	1.865	10	50	EDCA	
OC[C@]1(O)CCCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C1	72453722	YEATWBGFFXPNDQ-SFHVURJKSA-N	334.416	1.203	10	50	EDCA	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1	8972270	NQWCDPUWUGDETK-UHFFFAOYSA-N	340.427	1.984	10	50	EDCA	
O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccncc2)SC1=S	1826914	TUUIBVDOMQVQRI-MOIHINDBSA-N	338.366	1.211	10	50	EDCA	
O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(O)c(O)c1	3189392	FBIBVERQBBHAKA-WQLSENKSSA-N	330.340	1.892	10	50	EDCA	
CN1C(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)N(C)C1=O	6090749	PMXIZMZMEHKCGB-UHFFFAOYSA-N	326.356	1.234	10	50	EDCA	biogenic