smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1nc(C(F)(F)F)c2c1OC[C@H](CCS(C)(=O)=O)NC2	1616057359	BGVOENWJMURIAX-ZETCQYMHSA-N	327.328	0.724	0	30	ECAC	
CC1=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C	13827723	VEBVPUXQAPLADL-FIRXVRLHSA-N	348.439	0.815	0	30	ECAC	
COC(CNC(=O)C(=O)Nc1nnc(C(F)(F)F)s1)OC	4323447	MQJANMNHCMJMKE-UHFFFAOYSA-N	328.272	0.231	0	30	ECAC	
CCOC(=O)C(CN(C)n1cnc2ccccc2c1=O)C(=O)OCC	223663446	PROIWPLZCJUDAZ-UHFFFAOYSA-N	347.371	0.707	0	30	ECAC	
CCS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCN2)c(OC)cc1N	33610913	BEDJAYJKACGEHH-JTQLQIEISA-N	341.433	0.553	0	30	ECAC	
O=C(OCCOCCO)c1ccccc1C(=O)OCCOCCO	113313081	PTXGRJIHNZJMJC-UHFFFAOYSA-N	342.344	0.018	0	30	ECAC	
CC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	145482136	DMGAPZQHWZFIRE-GRGSLBFTSA-N	343.379	0.965	0	30	ECAC	
NS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)cc1	71792712	NZJMUKFUQIZYJB-HIAZDOBYSA-N	336.369	0.795	0	30	ECAC	
Cn1c(=O)c2c(ncn2CCCNCc2ccccc2)n(C)c1=O	5116625	OVKWXBYMGXFCRZ-UHFFFAOYSA-N	327.388	0.614	0	30	ECAC	
NCCNC(=O)[C@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1	261779277	XRKNIMOQMGPFAZ-SWLSCSKDSA-N	333.388	0.140	0	30	ECAC	
C[C@@]1(O)CC(c2ccc(O)cc2)=NN(CCN2CCOCC2)C1=O	95896793	SHFLZBKSLYNVMI-QGZVFWFLSA-N	333.388	0.412	0	30	ECAC	
CC(CO)(CO)NC[C@@H](O)COc1ccc(OC(F)(F)F)cc1	3045605	JGTBMMUVWKVKIT-SNVBAGLBSA-N	339.310	0.658	0	30	ECAC	
CCN(CC)CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C	2014313	VBYZUMIOKFVOBT-UHFFFAOYSA-N	325.438	0.405	0	30	ECAC	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(N2CCOCC2)nc1	20223701	YTDRRDTWJJUSDO-GFCCVEGCSA-N	327.406	0.376	0	30	ECAC	
Cn1c(=O)c2c(NCc3ccccc3)cc(=O)n(C)c2n(C)c1=O	162784	DVLNZXDIWZCVCD-UHFFFAOYSA-N	326.356	0.548	0	30	ECAC	
Cc1ccc(S(=O)(=O)N=[S@]2(=O)CCCS(=O)(=O)C2)cc1	100218524	UGRMPECRZCASJV-SFHVURJKSA-N	337.444	0.928	0	30	ECAC	
NC[N+]1([O-])[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]21	267329144	RFOSKQBXKAAUNV-WRLQVWFBSA-N	334.372	0.217	0	30	ECAC	
Cn1cc(C(=O)[C@@H]2CC[C@]3(O)NC(=O)N[C@@]3(O)C2)c2ccccc21	102240118	XXOJAQFCXGVTGZ-FDOKIQAASA-N	329.356	0.851	0	30	ECAC	
CN1CCN(Cc2cccc(B(O)OC(C)(C)C(C)(C)O)c2)CC1	200332261	PHELQSLFKODZNS-UHFFFAOYSA-N	334.269	0.688	0	30	ECAC	
COC(=O)c1cc(S(=O)(=O)N[C@H]2CCCCNC2=O)oc1C	1026095	LLULVRWLCTYHMT-JTQLQIEISA-N	330.362	0.322	0	30	ECAC	
C=CC(=O)O[C@@H]1C[C@H]2[C@H]([C@H]1CO)[C@H]1C[C@H]2[C@@H](OC(=O)C=C)[C@H]1CO	256347454	AEOOKQQYROTMQW-IYNSXYTASA-N	336.384	0.685	0	30	ECAC	
CC(C)(CO)NC(=O)c1cccc(C(=O)NC(C)(C)CO)c1F	142259	BBXFDOUUFVQFSI-UHFFFAOYSA-N	326.368	0.827	0	30	ECAC	
COC(=O)c1sccc1NC(=S)NCCN1CCNC1=O	147106	YMDGADUJYDIPPH-UHFFFAOYSA-N	328.419	0.846	0	30	ECAC	
O=[N+]([O-])c1nccn1C[C@H](O)CN[C@@H]1COCC[C@H]1Br	3787426	BKORDMXMGXPXFW-OPRDCNLKSA-N	349.185	0.294	0	30	ECAC	
CCOC(=O)Cc1csc(NC(=O)c2nccnc2C(=O)O)n1	4324981	VBKCUEMTWWTLAP-UHFFFAOYSA-N	336.329	0.989	0	30	ECAC	
O=S(=O)(NC[C@H]1CC[C@@]2(CNCCOC2)O1)c1ccccc1	96160625	QZCRVKJDPVWFTJ-HIFRSBDPSA-N	326.418	0.503	0	30	ECAC	
CCNCCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	1533718	DWVLBZMSEOBQDH-UHFFFAOYSA-N	341.415	0.634	0	30	ECAC	
CC(=O)NC[C@@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1	80059726	DSRPYQXHWUDRBP-CYBMUJFWSA-N	336.367	0.697	0	30	ECAC	
O=C1NC(N2CSC[C@H]2C(=O)O)=NC1=Cc1ccc2c(c1)OCO2	2265269990	NQPYKQSPWMNOFV-JTQLQIEISA-N	347.352	0.702	0	30	ECAC	
CC(C)CSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	248157271	JDDUQGRUPLKDNT-CBRVECNMSA-N	339.421	0.417	0	30	ECAC	
COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@H]1CN2CCC1CC2	2032534	RAWMIERDKUXAKC-ZDUSSCGKSA-N	339.417	0.167	0	30	ECAC	
CCOC(=O)CNC(=O)[C@H](N[C@@H](CCSC)C(=O)OC)C(C)C	45235609	RWKPOEJWWREUNE-WCQYABFASA-N	348.465	0.575	0	30	ECAC	
Cn1c(=O)c2c(ncn2C[C@H](O)CNc2ccc(F)cc2)n(C)c1=O	88445	MATOMSXCBJSTMS-GFCCVEGCSA-N	347.350	0.046	0	30	ECAC	
OC[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1C(c1ccccc1)c1ccccc1	97974502	VWTMBCHKRFCFFM-UKBAYJJMSA-N	329.396	0.535	0	30	ECAC	in-vitro
COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H]1CN2CCC1CC2	2032535	RAWMIERDKUXAKC-CYBMUJFWSA-N	339.417	0.167	0	30	ECAC	
Cc1ccc(S(=O)(=O)[C@@H](O)COCCOCCOCCO)cc1	98090366	LCPYCGXXFACDDQ-OAHLLOKOSA-N	348.417	0.129	0	30	ECAC	
CC(C)CSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	201682330	JDDUQGRUPLKDNT-AGSIJNCFSA-N	339.421	0.417	0	30	ECAC	
COc1cc(OC)nc(NC[C@@H](NC(=O)c2ccccc2)C(N)=O)n1	3118398	INSUBHIYTXATKW-LLVKDONJSA-N	345.359	0.190	0	30	ECAC	
O=C1C(=Cc2ccc3c(c2)OCO3)N=C2N1C(=O)[C@H]1CSCN21	2265276910	QIHPGTBHRNNIDS-SNVBAGLBSA-N	329.337	0.870	0	30	ECAC	
NS(=O)(=O)c1cc2c(cc1Br)NC=NS2(=O)=O	5420504	CAAKQRQFOMKFGK-UHFFFAOYSA-N	340.180	0.239	0	30	ECAC	
O=C(CN1CCCCC1)NN1CC(=O)N(c2ccc(F)cc2)CC1=O	131357	GKJJSCNRLQZVJJ-UHFFFAOYSA-N	348.378	0.518	0	30	ECAC	
COC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)oc1C	1026106	IHVFAYDSSNRSTA-UHFFFAOYSA-N	330.362	0.261	0	30	ECAC	
O=C1NCCCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCCO2	4389333	GLJYZPGKDAUDJA-LBPRGKRZSA-N	340.401	0.795	0	30	ECAC	
CN1CCOc2ccc(S(=O)(=O)N[C@@H]3CCCCNC3=O)cc21	26377440	SXONSHYUTVXQKM-GFCCVEGCSA-N	339.417	0.462	0	30	ECAC	
O=C(O)CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1	34319458	LMUKBPFKDIAQEY-CYBMUJFWSA-N	346.343	0.448	0	30	ECAC	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O	44608466	KLEORKVJPIJWNG-YIYPIFLZSA-N	332.305	0.091	0	30	ECAC	
CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1O	6159191	OOEXMOMYYCFEEO-IVZWLZJFSA-N	336.348	0.357	0	30	ECAC	
CC1(C)O[C@@H]2[C@@H](/C=C/CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1	196107220	LJPVYTCLFWAJRC-ZLCKXLNDSA-N	333.348	0.375	0	30	ECAC	
CNS(=O)(=O)c1cc2c(cc1Cl)NCN(C)S2(=O)=O	3603792	FUAKMBYJVPEFMH-UHFFFAOYSA-N	325.799	0.252	0	30	ECAC	
COC(=O)C1=C(C)[C@@H](OC(=O)C(C)(C)C)S[C@@H]2[C@H](N)C(=O)N12	223553688	NSEUUKQCIUMIOD-XXFPWJFMSA-N	328.390	0.591	0	30	ECAC	
[N-]=[N+]=NCC(=O)Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O	135687104	IQACOJIVZRDPIM-NSHDSACASA-N	342.315	0.696	0	30	ECAC	
NNC(=O)C(=O)CCc1ccc(O)cc1I	201808258	KPYSKNGNYPACGA-UHFFFAOYSA-N	334.113	0.488	0	30	ECAC	
COC(=O)[C@H](C)N1CC=CCN(C(=O)OC(C)(C)C)S1(=O)=O	299803299	HDFZOGLEQZQXHV-JTQLQIEISA-N	334.394	0.902	0	30	ECAC	
NC[N@+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21	267329136	RFOSKQBXKAAUNV-IZHRLAQESA-N	334.372	0.217	0	30	ECAC	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O	59941270	TWQVUVQFUFLAHX-DGAVXFQQSA-N	332.305	0.091	0	30	ECAC	in-vitro
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](O)c3ccccc3)[C@H]2SC1	5497423	BMYHQZVYLLQHKO-IFUGULHKSA-N	348.380	0.479	0	30	ECAC	
COc1ccc(OC[C@H](O)CNC(=O)c2nccnc2C(=O)O)cc1	4324979	SVXFEHNBNMRMHF-SNVBAGLBSA-N	347.327	0.353	0	30	ECAC	
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N)[C@H]2SC1(C)C	38230088	JMTFSKONGWQPEC-KHQFGBGNSA-N	330.406	0.466	0	30	ECAC	
CSc1c([C@H](O)CO)sc2nc3nc(N)[nH]c(=O)c3nc12	14826093	RPUOVNROVSNPBD-GSVOUGTGSA-N	325.375	0.258	0	30	ECAC	endogenous,in-man
Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)C(N)=O)cc2)no1	33606935	KFNLUYQOLRHQSZ-UHFFFAOYSA-N	337.357	0.808	0	30	ECAC	
COC(=O)c1ccc(OCCCS(=O)(=O)O)cc1C(=O)OC	38612142	VDYZZJVJTFTYAU-UHFFFAOYSA-N	332.330	0.917	0	30	ECAC	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O	51971795	RVXADQSOQHONLK-AAVRWANBSA-N	332.305	0.091	0	30	ECAC	
CCOC(=O)Cc1csc(NS(=O)(=O)c2cn(C)cn2)n1	4333938	CAAGINURIJZJFA-UHFFFAOYSA-N	330.391	0.783	0	30	ECAC	
CCC[C@@H](O)C(=O)N1C(=O)N(C(=O)[C@H](O)CCC)C(C)(C)C1=O	223770320	FMAKZSDHZUMQBI-NXEZZACHSA-N	328.365	0.404	0	30	ECAC	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O	35322932	COMNQBHSVKJFIQ-NSHDSACASA-N	344.389	0.854	0	30	ECAC	
CNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1Br	390511375	ZKRFROKQYHPTGO-UHFFFAOYSA-N	329.197	0.005	0	30	ECAC	
CC(C)CN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21	1536771	JFLUCCKXAYBETQ-VIFPVBQESA-N	338.476	0.860	0	30	ECAC	in-man
COc1ccc(=O)n(CC(=O)CN2C(=O)c3ccccc3C2=O)n1	355947203	VUHKJRMARSVEGO-UHFFFAOYSA-N	327.296	0.117	0	30	ECAC	
O=S(=O)(NC[C@H]1CC[C@]2(CNCCOC2)O1)c1ccccc1	96160623	QZCRVKJDPVWFTJ-UKRRQHHQSA-N	326.418	0.503	0	30	ECAC	
COC(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)cc1OC(C)=O	200323752	KYRIJIJEDPZODY-UHFFFAOYSA-N	338.165	0.652	0	30	ECAC	
CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H]([C@H](O)[C@@H](O)CO)[C@@H]2O1	77272831	QYCQBMVUWJKAQL-XFHWEBQZSA-N	340.372	0.162	0	30	ECAC	in-vitro
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](N)[C@H]2SC1(C)C	144870814	JMTFSKONGWQPEC-OYNCUSHFSA-N	330.406	0.466	0	30	ECAC	
NCCNC(=O)[C@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1	261779281	XRKNIMOQMGPFAZ-WFASDCNBSA-N	333.388	0.140	0	30	ECAC	
CCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@@H](C(=O)OC)C[C@H]1N	607716115	IJBVNUOGKYIKGK-UYJHQMFVSA-N	342.436	0.995	0	30	ECAC	
NCCCCCNc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O	2265385691	DXJNYPGVPUPBMK-OAHLLOKOSA-N	344.415	0.989	0	30	ECAC	
Cc1ccc2c(c1)nnc1nnc(SCC(=O)N3CCOCC3)n12	133924	ATTRHCRPURIMLE-UHFFFAOYSA-N	344.400	0.932	0	30	ECAC	
Cn1c(=O)c2c(ncn2C[C@@H](O)CNc2ccc(F)cc2)n(C)c1=O	88448	MATOMSXCBJSTMS-LBPRGKRZSA-N	347.350	0.046	0	30	ECAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(C(=O)NC[C@@H]2CCCO2)cc1	200323056	SKVCVXZGAHICKD-HNNXBMFYSA-N	349.236	0.849	0	30	ECAC	
Nc1nc2c(ncn2CO[C@H](CO)COCc2ccccc2)c(=O)[nH]1	20956	ONTNBCKQGVXWOE-GFCCVEGCSA-N	345.359	0.254	0	30	ECAC	
COC(=O)CCC1OCC2(CO1)COC(CCC(=O)OC)OC2	95932132	SVWFMBDNLANIPR-UHFFFAOYSA-N	332.349	0.625	0	30	ECAC	
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](O)[C@@H]1O	137944665	CLOLBEXGMXUUBQ-BARDWOONSA-N	329.393	0.290	0	30	ECAC	
O=C(OCc1ccccc1)N1CC(S(=O)(=O)N2CCOCC2)C1	95348261	FNIIMLSTGIQJBS-UHFFFAOYSA-N	340.401	0.669	0	30	ECAC	in-vitro
CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C	605704743	VEBVPUXQAPLADL-IQHHVVCESA-N	348.439	0.815	0	30	ECAC	
O=C(O)CSCc1nc(-c2cnc3n(c2=O)CCS3)no1	4389593	AUGZCUGBCLKEEV-UHFFFAOYSA-N	326.359	0.717	0	30	ECAC	
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC=NS2(=O)=O	2040949	RGUQWGXAYZNLMI-UHFFFAOYSA-N	329.281	0.495	0	30	ECAC	in-man
CCC[C@H](O)C(=O)N1C(=O)N(C(=O)[C@H](O)CCC)C(C)(C)C1=O	223770255	FMAKZSDHZUMQBI-VHSXEESVSA-N	328.365	0.404	0	30	ECAC	
O=C(O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O	28654901	KZOKLBPMHYCEFM-JSGCOSHPSA-N	327.340	0.784	0	30	ECAC	
COC(=O)C1=C(C)[C@H](OC(=O)C(C)(C)C)S[C@@H]2[C@H](N)C(=O)N12	223553748	NSEUUKQCIUMIOD-NYRNMGCKSA-N	328.390	0.591	0	30	ECAC	
[N-]=[N+]=NCC(=O)Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O	135687071	IQACOJIVZRDPIM-LLVKDONJSA-N	342.315	0.696	0	30	ECAC	
C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O	3902	HFGZFHCWKKQGIS-NOZJJQNGSA-N	331.344	0.877	0	30	ECAC	in-vitro
C=CC(=O)O[C@@H]1C[C@H]2[C@H]([C@@H]1CO)[C@H]1C[C@H]2[C@@H](OC(=O)C=C)[C@H]1CO	256347464	AEOOKQQYROTMQW-OPRIPEFPSA-N	336.384	0.685	0	30	ECAC	
C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	2560943	OSRZOHXQCUFIQG-UBHSHLNASA-N	333.388	0.137	0	30	ECAC	
OC[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)N1C(c1ccccc1)c1ccccc1	97974501	VWTMBCHKRFCFFM-XHVUQVIVSA-N	329.396	0.535	0	30	ECAC	in-vitro
Cn1c(=O)c2c(ncn2Cc2nnc(-c3ccccc3)o2)n(C)c1=O	158670	NRHYHNWITCEESW-UHFFFAOYSA-N	338.327	0.532	0	30	ECAC	
CCOC(=O)CC(CC(=O)OCC)(OC(=O)C(C)=O)C(=O)OCC	5855048	GNVCGAGVWLLEDN-UHFFFAOYSA-N	346.332	0.327	0	30	ECAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(F)cc1CN1CCOCC1	232322203	RZXORPTXRDPQSC-UHFFFAOYSA-N	339.216	0.912	0	30	ECAC	
NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCOCC1	4859233	OXDVZQVTCQGRIB-UHFFFAOYSA-N	334.401	0.473	0	30	ECAC	
C=CC(=O)O[C@@H]1C[C@@H]2[C@H]3C[C@@H]([C@H](CO)[C@@H]3OC(=O)C=C)[C@@H]2[C@@H]1CO	256347469	AEOOKQQYROTMQW-PGXNBVPCSA-N	336.384	0.685	0	30	ECAC	
NC(=O)CN1CCN(c2c(Cl)cccc2Cl)[C@H](C(N)=O)C1	267330422	WMTNRAMOYWVFMZ-JTQLQIEISA-N	331.203	0.455	0	30	ECAC	
COc1cc(OC)c2[nH]cc(C(=O)N3CCN(C)CC3)c(=O)c2c1	33938646	COMJBYRLBLXCGS-UHFFFAOYSA-N	331.372	0.933	0	30	ECAC	
O=S(=O)(NC[C@@H]1CC[C@@]2(CNCCOC2)O1)c1ccccc1	96160624	QZCRVKJDPVWFTJ-ZFWWWQNUSA-N	326.418	0.503	0	30	ECAC	
N[C@@H]1CN(C(=O)CN2CCCCS2(=O)=O)C[C@H]1c1ccccc1	884279555	ODHZUADFDAYFIF-LSDHHAIUSA-N	337.445	0.365	0	30	ECAC	
CC(CO)(CO)NC[C@H](O)COc1ccc(OC(F)(F)F)cc1	3045603	JGTBMMUVWKVKIT-JTQLQIEISA-N	339.310	0.658	0	30	ECAC	
Cc1noc(C)c1S(=O)(=O)Nc1cccc(S(N)(=O)=O)c1	4297077	HELKNYDXPJZTCM-UHFFFAOYSA-N	331.375	0.740	0	30	ECAC	
O=C1CC[C@@H](N2C(=O)c3cc(Br)cnc3C2=O)C(=O)N1	2265384872	BFYCWNKVNRCBJL-SSDOTTSWSA-N	338.117	0.245	0	30	ECAC	
O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCNCC1	1776031845	KHFDDFMCRGKNNA-UHFFFAOYSA-N	343.362	0.836	0	30	ECAC	
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1	1530993	JAPHQRWPEGVNBT-UTUOFQBUSA-N	349.774	0.711	0	30	ECAC	world
O=C(O)CNS(=O)(=O)c1ccccc1I	161534	FHMHJPMTUJRHQM-UHFFFAOYSA-N	341.126	0.654	0	30	ECAC	
CCNc1nc(NCC)nc(SC[C@H](NC(C)=O)C(=O)O)n1	222061911	CSQCJPSBEYLCBK-QMMMGPOBSA-N	328.398	0.417	0	30	ECAC	
CC(=O)OC[C@H]1O[C@]2(COC(C)(C)O2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	223669530	KHRYOHKWLRNWKW-CXTNEJHOSA-N	346.332	0.291	0	30	ECAC	
NC(=O)C1(N2CCCCC2)CCN(C(=O)CSCC(=O)O)CC1	154059	JMUBJRNBYGQDGM-UHFFFAOYSA-N	343.449	0.137	0	30	ECAC	
Cc1ccnc(N2CCN(C3(C(=N)NO)CCN(C)CC3)CC2)c1	37408017	SGAFYHBGRFBIRO-UHFFFAOYSA-N	332.452	0.932	0	30	ECAC	
C=CC(=O)O[C@@H]1C[C@@H]2[C@H]3C[C@H]([C@@H]2[C@H]1CO)[C@H](CO)[C@@H]3OC(=O)C=C	256347476	AEOOKQQYROTMQW-QKPPDPFNSA-N	336.384	0.685	0	30	ECAC	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	5497422	BMYHQZVYLLQHKO-IXPVHAAZSA-N	348.380	0.479	0	30	ECAC	
O=C1CCC(=O)N1CN(Cc1cccs1)CN1C(=O)CCC1=O	20421089	RSXQPDVZYZVRNF-UHFFFAOYSA-N	335.385	0.763	0	30	ECAC	
Cn1cc(C(=O)[C@@H]2CC[C@]3(O)NC(=O)N[C@]3(O)C2)c2ccccc21	39005676	XXOJAQFCXGVTGZ-LWNYNHHKSA-N	329.356	0.851	0	30	ECAC	
Cn1cc(CN[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c(=O)n(C)c1=O	97139144	KLRLBBRONAGAIL-GFCCVEGCSA-N	338.408	0.183	0	30	ECAC	
O=S(=O)(NC[C@@H]1CC[C@]2(CNCCOC2)O1)c1ccccc1	96160621	QZCRVKJDPVWFTJ-DZGCQCFKSA-N	326.418	0.503	0	30	ECAC	
Cc1nc(N2CCOCC2)sc1CNC[C@@H]1CN(C)CCO1	65611275	UBECAYNDCJPKJV-CYBMUJFWSA-N	326.466	0.708	0	30	ECAC	
CCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)n(C)c1=O	169612	JVCHXJZGOHDWJK-UHFFFAOYSA-N	337.357	0.543	0	30	ECAC	
NS(=O)(=O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)cc1	71792713	NZJMUKFUQIZYJB-GAQJKIJGSA-N	336.369	0.795	0	30	ECAC	
CC(=O)Nc1ccccc1OC[C@H](O)CN1CCC(C(N)=O)CC1	147007	CHJYMDKWWAPIAY-CQSZACIVSA-N	335.404	0.582	0	30	ECAC	
CC(=O)OC[C@]1(OC(=O)CC(C)C)CO[C@@H](O)[C@@H]2C(C=O)=CC=C21	17141263	WBCKSAACKDSJQC-ZACQAIPSSA-N	338.356	0.908	0	30	ECAC	biogenic
COC(=O)c1sccc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1	4324749	OBDVBPLRNSSBHW-ZETCQYMHSA-N	339.416	0.000	0	30	ECAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(N2CCCS2(=O)=O)cc1	1081076903	IMJLNVYOJNMURZ-UHFFFAOYSA-N	341.238	0.480	0	30	ECAC	
Nc1nc2ncc(CN(C=O)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1	4963985	RCJIVJMTTMAMME-UHFFFAOYSA-N	340.299	0.157	0	30	ECAC	biogenic
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(=O)C3)cc21	5140379	OIOFPHGTOUDKAJ-UHFFFAOYSA-N	333.319	0.795	0	30	ECAC	in-vitro
CC(C)(O)C(C)(C)OB(O)c1ccc(C(=O)NC[C@H]2CCCO2)cc1	200323090	SKVCVXZGAHICKD-OAHLLOKOSA-N	349.236	0.849	0	30	ECAC	
COC(=O)c1sccc1S(=O)(=O)N[C@@H]1CCS(=O)(=O)C1	4324748	OBDVBPLRNSSBHW-SSDOTTSWSA-N	339.416	0.000	0	30	ECAC	
Cn1nc(C(F)(F)F)c2c1OC[C@H](N)CC(S(C)(=O)=O)=C2	725712230	IMICLNMNYCJPQO-ZCFIWIBFSA-N	325.312	0.934	0	30	ECAC	
C[C@H]1CC(=O)O[C@@H](C)[C@H](O)/C=C\C(=O)O[C@@H](C)[C@H](O)/C=C\C(=O)O1	90646106	MJMMUATWVTYSFD-MGQLGLDKSA-N	342.344	0.019	0	30	ECAC	
COCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	3793062	PBGIBLLOMGURPS-GRGSLBFTSA-N	345.395	0.762	0	30	ECAC	in-man
Cc1ncc(COC(=O)CCC(=O)OCCN(C)C)c(CO)c1O	2019924	KTOAWCPDBUCJED-UHFFFAOYSA-N	340.376	0.516	0	30	ECAC	in-man
CCOC(=O)C(CS(=O)(=O)c1ccc(Cl)cc1)=NNC(N)=O	254496171	TUWWDGWJJMHEHT-UHFFFAOYSA-N	347.780	0.701	0	30	ECAC	
C[C@H]1C=CC2=C[C@@H](O)C[C@@H](O)[C@@H]2[C@H]1CC[C@H](O)C[C@H](O)CC(=O)O	96030563	ZDADMCPDUNEBIX-NXHLCRGVSA-N	340.416	0.843	0	30	ECAC	in-vitro
Cn1c(N)c(NC(=O)COc2ccc(Cl)cc2)c(=O)n(C)c1=O	33893199	NQSWBHCESYNVMM-UHFFFAOYSA-N	338.751	0.337	0	30	ECAC	
Cn1c(O)c(-n2c3[n+](c4ccccc42)CCCC3)c(=O)n(C)c1=O	5804347	CICKVSLNPYXDAG-UHFFFAOYSA-O	327.364	0.357	0	30	ECAC	
NCCNC(=O)[C@@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1	261779269	XRKNIMOQMGPFAZ-DOMZBBRYSA-N	333.388	0.140	0	30	ECAC	
NC(=O)CN1CCN(c2c(Cl)cccc2Cl)[C@@H](C(N)=O)C1	223696408	WMTNRAMOYWVFMZ-SNVBAGLBSA-N	331.203	0.455	0	30	ECAC	
CC(C)CSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	14766197	JDDUQGRUPLKDNT-ZMZKGCHWSA-N	339.421	0.417	0	30	ECAC	biogenic
COC(=O)[C@H](CCS(N)(=O)=O)NC(=O)OCc1ccccc1	675050841	TYCPVVFRQFBFSZ-NSHDSACASA-N	330.362	0.133	0	30	ECAC	
NC[N+]1([O-])[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12	144709024	RFOSKQBXKAAUNV-ZYYSMBIZSA-N	334.372	0.217	0	30	ECAC	
Cc1ccc(S(=O)(=O)N=[S@@]2(=O)CCCS(=O)(=O)C2)cc1	13466114	UGRMPECRZCASJV-GOSISDBHSA-N	337.444	0.928	0	30	ECAC	
CCS(=O)(=O)c1cc(C(=O)NC[C@H]2CCCN2)c(OC)cc1N	33610914	BEDJAYJKACGEHH-SNVBAGLBSA-N	341.433	0.553	0	30	ECAC	
Cc1nc(N2CCOCC2)sc1CNC[C@H]1CN(C)CCO1	65611277	UBECAYNDCJPKJV-ZDUSSCGKSA-N	326.466	0.708	0	30	ECAC	
NC(=S)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1	238791481	JMPFCQRNHAWPJN-UHFFFAOYSA-N	327.373	0.542	0	30	ECAC	
O=S(=O)(NCC[C@H]1CCNC1)c1ccc2nc(O)nc(O)c2c1	262763570	SPNRWPPOGCXTNK-SECBINFHSA-N	338.389	0.319	0	30	ECAC	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COCC(=O)O)c1	103083	QSCUMDGEFTWAPV-UHFFFAOYSA-N	325.273	0.300	0	30	ECAC	
CCN1CCN(C(=O)N[C@@H](CCOC(C)(C)C)C(=O)O)C(=O)C1=O	2265362110	LOASUQDLPBIZKR-JTQLQIEISA-N	343.380	0.045	0	30	ECAC	
C[C@H]([C@@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O	1851209	HFGZFHCWKKQGIS-RNCFNFMXSA-N	331.344	0.877	0	30	ECAC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)C(=O)C1	100244672	ZGXJVLAIEZQGHY-UHFFFAOYSA-N	334.331	0.293	0	30	ECAC	
OC[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1C(c1ccccc1)c1ccccc1	65740624	VWTMBCHKRFCFFM-AMBYYYRHSA-N	329.396	0.535	0	30	ECAC	in-vitro
NCCCCCNc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O	2265385690	DXJNYPGVPUPBMK-HNNXBMFYSA-N	344.415	0.989	0	30	ECAC	
CC(C)CSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	2516140	JDDUQGRUPLKDNT-AEHQLWAISA-N	339.421	0.417	0	30	ECAC	biogenic
COc1ccc(S(=O)(=O)NCCNC(=O)N2CCOCC2)cc1	3131852	DBJVVSPHRLZCQB-UHFFFAOYSA-N	343.405	0.015	0	30	ECAC	
Cn1c(=O)[nH]c(N)c(N(Cc2ccccc2)C(=O)C(F)(F)F)c1=O	39125263	ORXWIDRGKWBMNL-UHFFFAOYSA-N	342.277	0.751	0	30	ECAC	
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](N)[C@@H]2SC1(C)C	144915786	JMTFSKONGWQPEC-NRPADANISA-N	330.406	0.466	0	30	ECAC	
CCCn1c(N)c(NC(=O)c2cnccn2)c(=O)n(CCC)c1=O	39125295	KVGDJTKTYBENSL-UHFFFAOYSA-N	332.364	0.455	0	30	ECAC	
CC(=O)Oc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	2265351528	DMGAPZQHWZFIRE-DQEVTTJGSA-N	343.379	0.965	0	30	ECAC	
COc1cc(OC)nc(NC[C@H](NC(=O)c2ccccc2)C(N)=O)n1	132797	INSUBHIYTXATKW-NSHDSACASA-N	345.359	0.190	0	30	ECAC	
OC[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)N1C(c1ccccc1)c1ccccc1	65740626	VWTMBCHKRFCFFM-NBMJBFSESA-N	329.396	0.535	0	30	ECAC	in-vitro
CCOC(=O)N1CCc2c(sc3ncn(CC(N)=O)c(=O)c23)C1	160189	JGXMZPQOGOFANF-UHFFFAOYSA-N	336.373	0.458	0	30	ECAC	
OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	4078894	QVUUUSJUORLECR-XNIJJKJLSA-N	343.343	0.181	0	30	ECAC	
Cc1ccc(NC[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	88453	KRSGVMPSRKQPQU-ZDUSSCGKSA-N	343.387	0.215	0	30	ECAC	
O=S(=O)(c1ccc(CN2CCOCC2)cc1)N1CCOCC1	19880324	QNEYHRTYUXDFMW-UHFFFAOYSA-N	326.418	0.540	0	30	ECAC	
O=C(O)[C@H]1O[C@@H](Oc2cccc(-c3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	6116763	QWAOLAZGPWUPMJ-RNGZQALNSA-N	346.335	0.625	0	30	ECAC	
CC(=O)N1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1	200327113	YZWSUJQJIPZPSU-UHFFFAOYSA-N	348.252	0.609	0	30	ECAC	
CCOC(=O)N(C)c1ncc(B(O)OC(C)(C)C(C)(C)O)cn1	232320842	WIHWDRYEUHJONX-UHFFFAOYSA-N	325.174	0.323	0	30	ECAC	
O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCSCC1	20223724	OVZOATRDSNKRPV-UHFFFAOYSA-N	329.447	0.656	0	30	ECAC	
Nc1nc(N)c2nc(-c3ccc(OS(=O)(=O)O)cc3)c(N)nc2n1	22061286	UGLZTFAGJYBEIZ-UHFFFAOYSA-N	349.332	0.015	0	30	ECAC	biogenic,in-vitro
CC(=O)O[C@]1(C)C[C@H](C)C(=O)[C@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C1	15120850	UFDHNJJHPSGMFX-DKYWSHINSA-N	339.388	0.727	0	30	ECAC	biogenic
O=C1NCCCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCCCO2	131022	GLJYZPGKDAUDJA-GFCCVEGCSA-N	340.401	0.795	0	30	ECAC	
O=S(=O)(NCC[C@@H]1CCNC1)c1ccc2nc(O)nc(O)c2c1	262763571	SPNRWPPOGCXTNK-VIFPVBQESA-N	338.389	0.319	0	30	ECAC	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1	158009	UYQZDDOMCPNWTP-GFCCVEGCSA-N	343.405	0.303	0	30	ECAC	
O=C(O)c1nccnc1C(=O)N1CCN(Cc2ccncc2)CC1	4307655	BYKMKYSKMMDQFF-UHFFFAOYSA-N	327.344	0.528	0	30	ECAC	
Cn1nc2c(=O)n(CC3(O)CCNCC3)cnc2c1Br	2114849238	YNBUHCWNQXVMQQ-UHFFFAOYSA-N	342.197	0.007	0	30	ECAC	
CC(C)(O)C(C)(C)OB(O)c1cccc(C(=O)NC[C@@H]2CCCO2)c1	200331219	RLBIZCSQLZEGPZ-HNNXBMFYSA-N	349.236	0.849	0	30	ECAC	
COC1=N/C(=C2/C=CC=C2c2nc(OC)nc(OC)n2)NC(OC)=N1	138017269	SKVANFQHFJNODI-UHFFFAOYSA-N	344.331	0.662	0	30	ECAC	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@H]2SC1	3978030	RDLPVSKMFDYCOR-FIXISWKDSA-N	349.412	0.349	0	30	ECAC	
CC(C)(C)OC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1N	8716965	KUHGAQNAGVHGTK-UHFFFAOYSA-N	339.377	0.452	0	30	ECAC	
CC(=O)OC[C@]1(OC(=O)CC(C)C)CO[C@H](O)[C@@H]2C(C=O)=CC=C21	17141265	WBCKSAACKDSJQC-IKGGRYGDSA-N	338.356	0.908	0	30	ECAC	biogenic
COc1ccc(O[C@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	2265362046	IFIVVNHQGPJZBP-QMIVOQANSA-N	326.345	0.672	0	30	ECAC	
CC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC(C(N)=O)CC1	147011	CHJYMDKWWAPIAY-AWEZNQCLSA-N	335.404	0.582	0	30	ECAC	
COC(=O)c1cc(S(=O)(=O)N[C@@H]2CCCCNC2=O)oc1C	1026096	LLULVRWLCTYHMT-SNVBAGLBSA-N	330.362	0.322	0	30	ECAC	
CC(C)(C)S(=O)(=O)C(C#N)=NNc1ccc(S(N)(=O)=O)cc1	254758419	GOZYRNYYGBYTPV-UHFFFAOYSA-N	344.418	0.796	0	30	ECAC	
Cn1cc(C(=O)[C@@H]2CC[C@@]3(O)NC(=O)N[C@@]3(O)C2)c2ccccc21	102240121	XXOJAQFCXGVTGZ-GPNNCHTKSA-N	329.356	0.851	0	30	ECAC	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@](C)(OC(C)=O)[C@@H]1OC(C)=O	79016755	RVXADQSOQHONLK-YIYPIFLZSA-N	332.305	0.091	0	30	ECAC	
Cc1ccc(NC[C@@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	88455	KRSGVMPSRKQPQU-CYBMUJFWSA-N	343.387	0.215	0	30	ECAC	
CN(C)S(=O)(=O)Oc1cccc(F)c1OS(=O)(=O)N(C)C	3045936	MEVVOBMOWNWABL-UHFFFAOYSA-N	342.370	0.196	0	30	ECAC	
O=C(CSc1nnc2nnc3ccccc3n12)N1CCOCC1	133816	SMLAZXSJIBVDDQ-UHFFFAOYSA-N	330.373	0.623	0	30	ECAC	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)O	111483855	CPHPEWFIOVFACR-WPRPVWTQSA-N	332.278	0.866	0	30	ECAC	
CC(=O)Nc1ccc(OCCCNC(=O)C2=NNC(=O)CC2)cc1	4334737	IEPQGKNOKGARHI-UHFFFAOYSA-N	332.360	0.796	0	30	ECAC	
CN1CCOc2ccc(S(=O)(=O)N[C@H]3CCCCNC3=O)cc21	26377443	SXONSHYUTVXQKM-LBPRGKRZSA-N	339.417	0.462	0	30	ECAC	
Cc1ccc(S(=O)(=O)[C@H](O)COCCOCCOCCO)cc1	98090365	LCPYCGXXFACDDQ-HNNXBMFYSA-N	348.417	0.129	0	30	ECAC	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O	34250496	TWQVUVQFUFLAHX-REWJHTLYSA-N	332.305	0.091	0	30	ECAC	in-vitro
CC(C)(C)OC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C(C)(C)C	1384456084	XYXBVELFAOEJDK-VWYCJHECSA-N	344.408	0.972	0	30	ECAC	
Cn1c(=O)c2c(nc(NCCc3ccc(O)cc3)n2C)n(C)c1=O	158284	ILRITTRQRIKZPU-UHFFFAOYSA-N	329.360	0.331	0	30	ECAC	
CN(C)S(=O)(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)s1	1038501	NVMYYJKJTFHTIM-UHFFFAOYSA-N	332.856	0.902	0	30	ECAC	
O=C1CC[C@H](N2C(=O)c3cc(Br)cnc3C2=O)C(=O)N1	2265384873	BFYCWNKVNRCBJL-ZETCQYMHSA-N	338.117	0.245	0	30	ECAC	
NC(=O)C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1	154795	INGALQSOOBOGTJ-UHFFFAOYSA-N	346.431	0.659	0	30	ECAC	
COc1ccc(OC[C@@H](O)CNC(=O)c2nccnc2C(=O)O)cc1	4324980	SVXFEHNBNMRMHF-JTQLQIEISA-N	347.327	0.353	0	30	ECAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCNCC1	19834583	JYLFSCBFFOWQTQ-UHFFFAOYSA-N	337.376	0.334	0	30	ECAC	
C[C@]1(O)CC(c2ccc(O)cc2)=NN(CCN2CCOCC2)C1=O	95896792	SHFLZBKSLYNVMI-KRWDZBQOSA-N	333.388	0.412	0	30	ECAC	
O=[P@]1(O)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)[C@H](O)[C@@H]2O1	38580960	HKTLYJGUGJLTSX-KQYNXXCUSA-N	348.639	0.254	0	30	ECAC	
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12	96331915	MFCXPAIGTKPWIS-ZWNOBZJWSA-N	336.394	0.501	0	30	ECAC	
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N)[C@@H]2SC1(C)C	39628994	JMTFSKONGWQPEC-WEDXCCLWSA-N	330.406	0.466	0	30	ECAC	
CC(=O)N(Cc1ccccc1)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C	135616	ZQEYMMGMMGZJEG-UHFFFAOYSA-N	327.344	0.513	0	30	ECAC	
N[C@H]1C(=O)N2CC(CSC(=O)c3ccco3)=C(C(=O)O)S[C@@H]12	299754670	FYSFGLKRGPKXPN-KWQFWETISA-N	340.382	0.734	0	30	ECAC	
NC[N+]1([O-])[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12	267329140	RFOSKQBXKAAUNV-PHEPSGIISA-N	334.372	0.217	0	30	ECAC	
COc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1OC	146337	RDDYTPQATBXWLS-UHFFFAOYSA-N	329.378	0.007	0	30	ECAC	
N[C@@H]1C(=O)N2CC(CSC(=O)c3ccco3)=C(C(=O)O)S[C@@H]12	299754669	FYSFGLKRGPKXPN-KCJUWKMLSA-N	340.382	0.734	0	30	ECAC	
Cn1cc(CN[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(=O)n(C)c1=O	97139140	KLRLBBRONAGAIL-LBPRGKRZSA-N	338.408	0.183	0	30	ECAC	
O=S(=O)(c1cccc2nonc12)N1CCC2(CC1)OCCO2	153884	HCKJMEDTQWCHBP-UHFFFAOYSA-N	325.346	0.750	0	30	ECAC	
Nc1nc2c(ncn2CO[C@@H](CO)COCc2ccccc2)c(=O)[nH]1	20957	ONTNBCKQGVXWOE-LBPRGKRZSA-N	345.359	0.254	0	30	ECAC	
CC(C)(O)C(C)(C)OB(O)c1cc(Cl)c2c(c1)NC(=O)CO2	2265362141	QTLLYDNKHAQRGK-UHFFFAOYSA-N	327.573	0.925	0	30	ECAC	
CCOC(=O)NC(=O)c1cn(CCc2ccncc2)c(=O)[nH]c1=O	169564	GYDAJGNZEHTBSQ-UHFFFAOYSA-N	332.316	0.061	0	30	ECAC	
CCC(c1c(N)[nH]c(=S)[nH]c1=O)c1c(N)[nH]c(=S)[nH]c1=O	4334915	CFFVEUMPWFXVAV-UHFFFAOYSA-N	326.407	0.885	0	30	ECAC	
CCC[C@H](O)C(=O)N1C(=O)N(C(=O)[C@@H](O)CCC)C(C)(C)C1=O	223770376	FMAKZSDHZUMQBI-UWVGGRQHSA-N	328.365	0.404	0	30	ECAC	
O=C1Nc2ccccc2C(=O)C1(N1CCOCC1)N1CCOCC1	19322708	MDLVAOALJOHLRM-UHFFFAOYSA-N	331.372	0.182	0	30	ECAC	
CCS(=O)(=O)c1ccc(O)c(NC(=O)CSCC(=O)O)c1	4324935	PWTOOEKUYUUQLQ-UHFFFAOYSA-N	333.387	0.942	0	30	ECAC	
CC(C)(C)OC(=O)NCC(=O)NCC(=O)Nc1ccc(CO)cc1	1363581320	DAWXIDLDXJBCKX-UHFFFAOYSA-N	337.376	0.758	0	30	ECAC	
O=C1NC(N2CSC[C@@H]2C(=O)O)=NC1=Cc1ccc2c(c1)OCO2	2265269991	NQPYKQSPWMNOFV-SNVBAGLBSA-N	347.352	0.702	0	30	ECAC	
NCCNC(=O)[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1	261779273	XRKNIMOQMGPFAZ-IUODEOHRSA-N	333.388	0.140	0	30	ECAC	
CC1(C)O[C@@H]2[C@@H](/C=C/CN)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1	38844723	NZMCRIKQSOXBJJ-ZLCKXLNDSA-N	332.364	0.341	0	30	ECAC	
CC(=O)O[C@]1(C)C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1	5752152	UFDHNJJHPSGMFX-SQUSCZTCSA-N	339.388	0.727	0	30	ECAC	biogenic
CC(C)(O)C(C)(C)OB(O)c1cccc(C(=O)NC[C@H]2CCCO2)c1	200331255	RLBIZCSQLZEGPZ-OAHLLOKOSA-N	349.236	0.849	0	30	ECAC	
O=C1C(=Cc2ccc3c(c2)OCO3)N=C2N1C(=O)[C@@H]1CSCN21	2265276909	QIHPGTBHRNNIDS-JTQLQIEISA-N	329.337	0.870	0	30	ECAC	
COc1ccc(OCCN2CNc3c(c(=O)n(C)c(=O)n3C)C2)cc1	59299492	CEHOUNJAFLZYHD-UHFFFAOYSA-N	346.387	0.357	0	30	ECAC	
CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)O)C(C)(C)C	147912835	XYXBVELFAOEJDK-GMTAPVOTSA-N	344.408	0.972	0	30	ECAC	
Cn1nc(C(F)(F)F)c2c1OC[C@@H](CCS(C)(=O)=O)NC2	1616057358	BGVOENWJMURIAX-SSDOTTSWSA-N	327.328	0.724	0	30	ECAC	
COc1ccc(OC)c(-c2nc3c([nH]c2=O)c(=O)n(C)c(=O)n3C)c1	39125355	SWJFHUUKCFEGSI-UHFFFAOYSA-N	344.327	0.005	0	30	ECAC	
Cn1cc(C(=O)[C@@H]2CC[C@@]3(O)NC(=O)N[C@]3(O)C2)c2ccccc21	39005674	XXOJAQFCXGVTGZ-YKJXYISPSA-N	329.356	0.851	0	30	ECAC	
Cn1nc(C(F)(F)F)c2c1OC[C@@H](N)CC(S(C)(=O)=O)=C2	725712229	IMICLNMNYCJPQO-LURJTMIESA-N	325.312	0.934	0	30	ECAC	
COC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1C(F)(F)F	82366	STDQHCXFMTWINQ-UHFFFAOYSA-N	330.222	0.924	0	30	ECAC	
CCC[C@H](O)C(=O)N1C(=O)N(C(=O)[C@H](O)CCC)C(=O)C1(C)C	223770435	FMAKZSDHZUMQBI-ZJUUUORDSA-N	328.365	0.404	0	30	ECAC	
CCOC(=O)c1c(OCC)c(=O)c(C(=O)O)cn1CC(OC)OC	1776031841	BDRQQBZRTWKFEP-UHFFFAOYSA-N	343.332	0.741	0	30	ECAC	
COc1ccc(NC(=O)CSCC(=O)O)c(N2CCOCC2)n1	70134	WKFMGDMEQHXKGJ-UHFFFAOYSA-N	341.389	0.683	0	30	ECAC	
CC(C)CS(=O)(=O)c1ccc([C@@]2(O)CN(CCO)CCO2)cc1	95751452	HCZXSAOYCZDMBU-MRXNPFEDSA-N	343.445	0.586	0	30	ECAC	
Cc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1N1CCN(C)CC1	2265364185	SJZWRYUJUJJDND-UHFFFAOYSA-N	335.257	0.395	0	30	ECAC	
CC(C)(C)OC(=O)N1CCN(C(=O)N2CCN(CCN)CC2)CC1	243845241	RDCKCPRKINDIMN-UHFFFAOYSA-N	341.456	0.235	0	30	ECAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(C(=O)N2CCOCC2)cc1	203984232	OLTOHKYKPGKEPG-UHFFFAOYSA-N	335.209	0.413	0	30	ECAC	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(N2CCOCC2)nc1	20223699	YTDRRDTWJJUSDO-LBPRGKRZSA-N	327.406	0.376	0	30	ECAC	
CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O	33954783	OVTCHWSLKGENKP-UHFFFAOYSA-N	337.375	0.908	0	30	ECAC	
CC(C)CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	33902471	CMFIWMWBTZQTQH-IDTAVKCVSA-N	340.405	0.128	0	30	ECAC	
O=C(O)COCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	147557	KMJHBSGSWYTLIU-UHFFFAOYSA-N	336.344	0.161	0	30	ECAC	
O=C(O)/C=C/C(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1	66221	YNRQPJCWXCQPJB-OWOJBTEDSA-N	330.266	0.785	0	30	ECAC	
CC(C)CS(=O)(=O)c1ccc([C@]2(O)CN(CCO)CCO2)cc1	95751449	HCZXSAOYCZDMBU-INIZCTEOSA-N	343.445	0.586	0	30	ECAC	
O=S(=O)(O)c1cc2nnoc2c2c(S(=O)(=O)O)cccc12	38643297	LECKNZAHKTZQKV-UHFFFAOYSA-N	330.299	0.869	0	30	ECAC	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1	158013	UYQZDDOMCPNWTP-LBPRGKRZSA-N	343.405	0.303	0	30	ECAC