smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCCCCC2)c(OC)c1OC	218420782	NHBMXBWRXOTTGG-MRXNPFEDSA-N	432.546	3.796	70	50	IHIA	
COc1ccc(NC(C)=O)cc1NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C	218500166	AGWMCGVWWISUDA-WIYYLYMNSA-N	425.510	3.641	70	50	IHIA	
Cc1nc(CC(=O)NC[C@]2(C)C[C@H](NC(=O)Cc3csc(C)n3)CC(C)(C)C2)cs1	216698727	HPYKDISWCYIAQN-XMSQKQJNSA-N	448.658	3.819	70	50	IHIA	
COc1ccc(NC(C)=O)cc1NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C	218500017	AGWMCGVWWISUDA-NQIIRXRSSA-N	425.510	3.641	70	50	IHIA	
Cn1c(=O)n(C)c2cc([C@@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)ccc21	218013483	GUALVSMXSUJECI-KRWDZBQOSA-N	446.503	3.986	70	50	IHIA	biogenic
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(O)cc2)o1	217750369	NURQTJNLLLSSAG-HXUWFJFHSA-N	444.487	3.948	70	50	IHIA	biogenic
COC(=O)[C@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2	217884227	XVGCQEXIADDRKW-UWJYYQICSA-N	426.557	3.939	70	50	IHIA	biogenic
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccnc2)o1	217718162	CMHBYYDHXBOBQZ-IBGZPJMESA-N	429.476	3.637	70	50	IHIA	biogenic
COc1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1	217908002	UXHDAECKGMNZCR-QHCPKHFHSA-N	442.475	3.624	70	50	IHIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccnc2)CC(=O)O4)cc1O	217712366	KENQLSDUAKPIRH-CQSZACIVSA-N	431.400	3.716	70	50	IHIA	biogenic
Cc1nc(CC(=O)NC[C@]2(C)C[C@@H](NC(=O)Cc3csc(C)n3)CC(C)(C)C2)cs1	216698639	HPYKDISWCYIAQN-PGRDOPGGSA-N	448.658	3.819	70	50	IHIA	
COC(=O)C[C@@H](c1ccccc1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217624606	PZVPWBQUDZTBCZ-FQEVSTJZSA-N	437.492	3.514	70	50	IHIA	biogenic
Cc1nc2sc([C@H](c3ccsc3)N3CCN(C(=O)OC(C)(C)C)CC3)c(O)n2n1	218435156	YBNVAXFKUJFICK-AWEZNQCLSA-N	435.575	3.508	70	50	IHIA	
CC(C)(C)OC(=O)NC1CCN([C@H](c2cccc(F)c2)c2sc3ncnn3c2O)CC1	218516384	IMXDYYMHTQBKQV-MRXNPFEDSA-N	447.536	3.714	70	50	IHIA	
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O2	218558769	WQOYGYUTASGJHS-MRXNPFEDSA-N	429.394	3.963	70	50	IHIA	
COc1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cn1	217907963	UXHDAECKGMNZCR-HSZRJFAPSA-N	442.475	3.624	70	50	IHIA	biogenic
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccc(O)c(Cl)c1)CC(=O)O2	217987153	HQCGIBZAZGGGIY-QGZVFWFLSA-N	425.868	3.905	70	50	IHIA	biogenic
COCCn1c([C@H](C)NC(=O)[C@H](CC(C)C)N2Cc3ccccc3C2=O)nc2ccccc21	218349821	PQSIOUSTVMLDKC-MBSDFSHPSA-N	448.567	3.931	70	50	IHIA	
Cc1nc(CC(=O)NC[C@@]2(C)C[C@@H](NC(=O)Cc3csc(C)n3)CC(C)(C)C2)cs1	216698590	HPYKDISWCYIAQN-AVRDEDQJSA-N	448.658	3.819	70	50	IHIA	
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1	218261981	MYFALAQEHDCHHM-KRWDZBQOSA-N	434.452	3.607	70	50	IHIA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(NC(=O)c2ccco2)c1	218408944	JWCHQENHEFZABG-GOSISDBHSA-N	436.420	3.789	70	50	IHIA	
COC(=O)C[C@@H](c1ccc(O)cc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217647384	LGPHQNISMKHRDH-IBGZPJMESA-N	436.508	3.798	70	50	IHIA	biogenic
CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1)c1nc2ccccc2[nH]1	218192395	CPAFCIQBHFBLLZ-KUHUBIRLSA-N	448.502	3.835	70	50	IHIA	
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(NC(=O)c2ccco2)c1	218409017	JWCHQENHEFZABG-SFHVURJKSA-N	436.420	3.789	70	50	IHIA	
COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CC(C)C)c1nnc2ccccn12	217897145	RJEJOZVRSWSZQE-IBGZPJMESA-N	448.523	3.989	70	50	IHIA	biogenic
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1ccc(OCCc2ccccc2)cc1	217789086	UCTHRWROIRBKGX-IBGZPJMESA-N	433.460	3.614	70	50	IHIA	biogenic
COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)Nc1nc(C)cc(C)n1)CC2	218309844	RJSJYDDUABHYGY-QFIPXVFZSA-N	446.551	3.719	70	50	IHIA	
COc1cc2c(cc1OC)CN(C(=O)[C@@H](Cc1ccccc1)Nc1nc(C)cc(C)n1)CC2	218309893	RJSJYDDUABHYGY-JOCHJYFZSA-N	446.551	3.719	70	50	IHIA	
COc1ccc(NC(C)=O)cc1NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C	218499949	AGWMCGVWWISUDA-RXVVDRJESA-N	425.510	3.641	70	50	IHIA	
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccncc2)o1	217641004	QEIXXOVHBOUQHM-LJQANCHMSA-N	429.476	3.637	70	50	IHIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc(Cl)c3c(c1)OCO3)CC(=O)O2	218102780	VFWZGQGBSIODJT-LLVKDONJSA-N	442.807	3.833	70	50	IHIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccco2)o1	217810716	JEVAVQBTTKOBIB-SFHVURJKSA-N	448.475	3.673	70	50	IHIA	biogenic
COC(=O)C[C@H](c1cccc2cccnc12)c1c(O)c(C(C)=O)c(O)c2c(C)cc(=O)oc12	218057803	UUOIHYRYCYTBTD-MRXNPFEDSA-N	447.443	3.958	70	50	IHIA	biogenic
CSCC[C@H](NC(=O)CCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C	218265896	GERAOCZJKBYOKV-FQEVSTJZSA-N	449.580	3.674	70	50	IHIA	
COc1ccc([C@@H](c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC	218485956	DTVJKSGJANEMOM-INIZCTEOSA-N	432.546	3.876	70	50	IHIA	
Cn1c(=O)n(C)c2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)ccc21	218013561	GUALVSMXSUJECI-QGZVFWFLSA-N	446.503	3.986	70	50	IHIA	biogenic
CCOC(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1	100331072	SJRZIGQAQSIDDY-UHFFFAOYSA-N	444.389	3.847	70	50	IHIA	
COc1ccc([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)c(OC)c1	217959320	YFEGUWKKBBOUGR-HXUWFJFHSA-N	435.476	3.563	70	50	IHIA	biogenic
COC(=O)C[C@H](c1cccc(O)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217728516	GOWGNAKKDQLLCN-LJQANCHMSA-N	436.508	3.798	70	50	IHIA	biogenic
COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCCCCC2)c(OC)c1OC	218420698	NHBMXBWRXOTTGG-INIZCTEOSA-N	432.546	3.796	70	50	IHIA	
O=c1c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)coc(O)c1CN1CCCC1	218217315	HRUFCKOFPPSRKN-UHFFFAOYSA-N	438.355	3.570	70	50	IHIA	
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2[nH]cnc2c1	217932286	PGKUKIIEGSBSDK-QHCPKHFHSA-N	437.459	3.707	70	50	IHIA	biogenic
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1ccc(OC)c(OCc2ccccc2)c1	217650506	NLTYUCOMNUGHJC-QGZVFWFLSA-N	449.459	3.580	70	50	IHIA	biogenic
CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)c1nc2ccccc2n1C(C)C	218121639	LWJKEIDPOGVZNG-DEOSSOPVSA-N	435.572	3.956	70	50	IHIA	
CC(C)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n(-c2ccccc2)n1	218236996	CTHXLCLJRDMOPK-UHFFFAOYSA-N	432.524	3.682	70	50	IHIA	
COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217692559	GENWOZCIUBSWHS-NRFANRHFSA-N	437.492	3.514	70	50	IHIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccco1	217661544	AITWPHSMZNNJCG-QHCPKHFHSA-N	429.476	3.534	70	50	IHIA	biogenic
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccccc1	217812916	HNEIKSYDLHUTKK-XMMPIXPASA-N	425.488	3.550	70	50	IHIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc(Cl)c3c(c1)OCO3)CC(=O)O2	218102703	VFWZGQGBSIODJT-NSHDSACASA-N	442.807	3.833	70	50	IHIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nc(C(C)C)n[nH]2)c1	218245910	XRFLKTCIZBVKGP-QGZVFWFLSA-N	436.468	3.853	70	50	IHIA	
Cc1nc(-c2ccccc2)sc1[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1	2325885102	RXGHJHVLLIGICI-ZDUSSCGKSA-N	440.543	3.816	70	50	IHIA	
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N[C@H]3CC4(CCN(C)CC4)Oc4ccccc43)c12	218287746	QYBOUYQHLPLHRR-NRFANRHFSA-N	445.567	3.872	70	50	IHIA	
CC(C)Cn1nc(CC(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c2ccccc2c1=O	218346340	LKLQUQOKCFJKGH-DEOSSOPVSA-N	445.567	3.995	70	50	IHIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccncc2)CC(=O)O4)cc1O	217711923	NXABUXOOADXNKF-AWEZNQCLSA-N	431.400	3.716	70	50	IHIA	biogenic
COc1ccc([C@@H](c2sc3ncnn3c2O)N(C)Cc2ccccc2)c(OC)c1OC	218558168	SOLKAWVJYSMFJX-KRWDZBQOSA-N	440.525	3.744	70	50	IHIA	
O=C(Nc1ccc(OS(=O)(=O)F)cc1)N1CCc2cc(Br)ccc2C1	1875388206	QVFUYPXTYABGLF-UHFFFAOYSA-N	429.267	3.632	70	50	IHIA	
COc1ccc([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc1OC	218121519	KDGILIHQRFUPTP-LJQANCHMSA-N	435.476	3.563	70	50	IHIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccco2)o1	217810636	JEVAVQBTTKOBIB-GOSISDBHSA-N	448.475	3.673	70	50	IHIA	biogenic
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N[C@@H]3CC4(CCN(C)CC4)Oc4ccccc43)c12	218287685	QYBOUYQHLPLHRR-OAQYLSRUSA-N	445.567	3.872	70	50	IHIA	
COC(=O)C[C@H](c1ccccc1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217624524	PZVPWBQUDZTBCZ-HXUWFJFHSA-N	437.492	3.514	70	50	IHIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc3ccc(C)cc3[nH]c1=O)CC(=O)O2	218001378	XKXAAGLMZAAYKZ-CQSZACIVSA-N	445.427	3.601	70	50	IHIA	biogenic
COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217692477	GENWOZCIUBSWHS-OAQYLSRUSA-N	437.492	3.514	70	50	IHIA	biogenic
COc1ccc([C@H]2CCCN2C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12	217882615	ACMPNWJLHHYBKF-FCHUYYIVSA-N	443.503	3.653	70	50	IHIA	biogenic
COCCn1c([C@H](C)NC(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)nc2ccccc21	218308556	WPZSRZATXSVFMF-JTSKRJEESA-N	434.540	3.541	70	50	IHIA	
COC(=O)C[C@H](c1ccc(O)cc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217647308	LGPHQNISMKHRDH-LJQANCHMSA-N	436.508	3.798	70	50	IHIA	biogenic
Cc1nc(CC(=O)NC[C@@]2(C)C[C@H](NC(=O)Cc3csc(C)n3)CC(C)(C)C2)cs1	216698680	HPYKDISWCYIAQN-GCJKJVERSA-N	448.658	3.819	70	50	IHIA	
CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1)c1nc2ccccc2[nH]1	218192468	CPAFCIQBHFBLLZ-LIRRHRJNSA-N	448.502	3.835	70	50	IHIA	
O=c1cc(CN2CCCCCC2)oc(CN2CCN(C/C=C/c3ccccc3)CC2)c1O	218321352	OOGUXAFLFCGUCM-DHZHZOJOSA-N	437.584	3.552	70	50	IHIA	
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(NC(=O)c2cccnc2)c1	218401139	DTKVUABCOHELJF-IBGZPJMESA-N	447.447	3.591	70	50	IHIA	
CC(C)[C@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C(C)C	217913228	PDYVHKHRQFUFBX-KNQAVFIVSA-N	447.539	3.571	70	50	IHIA	biogenic
Cc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cnn1-c1ccc(Br)cc1	217634173	ZENVVZXTOQNRNR-OXJNMPFZSA-N	431.378	3.938	70	50	IHIA	biogenic
C[C@]1(F)[C@@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1Br	148652098	BXKUNDXPWMNAMP-FVCZOJIISA-N	437.261	3.917	70	50	IHIA	
CC(C)(C)c1csc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)n1	218218641	DDASJMRKSZDSSR-AWEZNQCLSA-N	434.949	3.933	70	50	IHIA	
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc(O)c2)o1	217852816	MBVZFTWBDIZPPW-FQEVSTJZSA-N	444.487	3.948	70	50	IHIA	biogenic
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1	218283213	NEPABHQOYIEGJA-RXVVDRJESA-N	449.482	3.588	70	50	IHIA	
CC(C)n1c(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)nc2ccccc21	217935895	QZWCIIQKRIDHNY-UHFFFAOYSA-N	437.496	3.762	70	50	IHIA	biogenic
C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C	195810655	HFKXCDXJZSSRJX-UHFFFAOYSA-N	430.947	3.843	70	50	IHIA	in-vitro
O=C(OCc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C[C@@]23C=C[C@H]1O3	217635492	VYTHPKMZKZLIDA-MOXWOTFGSA-N	429.394	3.735	70	50	IHIA	
COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218495191	DACQZQGONHEMCG-SFHVURJKSA-N	443.446	3.784	70	50	IHIA	
CC(C)Cc1nc2cc(NC(=O)CC[C@@H]3NC(=O)N(Cc4ccccc4)C3=O)ccc2[nH]1	218206882	ARRFOOSHCCAQDO-IBGZPJMESA-N	433.512	3.601	70	50	IHIA	
COc1ccc([C@H](c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC	218486026	DTVJKSGJANEMOM-MRXNPFEDSA-N	432.546	3.876	70	50	IHIA	
Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc4ncn(CCC(C)C)c(=O)c4c3)ccc12	218012656	QWLUMWHHSDAEFG-UHFFFAOYSA-N	447.491	3.875	70	50	IHIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccccc1O	218091455	JWCFXTLLEXUECF-HSZRJFAPSA-N	427.460	3.926	70	50	IHIA	biogenic
CC(C)[C@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C	218313832	FUCHVZSNWOUEOM-QHCPKHFHSA-N	446.555	3.752	70	50	IHIA	
COc1ccc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc1OC	218121454	KDGILIHQRFUPTP-IBGZPJMESA-N	435.476	3.563	70	50	IHIA	biogenic
O=C(OCc1ccccc1)[C@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C[C@@]23C=C[C@H]1O3	217635409	VYTHPKMZKZLIDA-YXTQBTIXSA-N	429.394	3.735	70	50	IHIA	
CC(C)[C@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C	218376805	JZKUFBYSZOZQFQ-QFIPXVFZSA-N	432.528	3.626	70	50	IHIA	
CC(C)[C@H](NC(=O)CCCN1C(=O)c2ccncc2C1=O)c1nc2ccccc2n1C(C)C	218179199	YTLVLMYFIAEJFC-QFIPXVFZSA-N	447.539	3.902	70	50	IHIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccccc1	217623376	IVRHNRPETWRYND-VWLOTQADSA-N	439.515	3.941	70	50	IHIA	biogenic
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc(F)c(F)c1F	218159321	YIGRHMDNOSAOCJ-OAQYLSRUSA-N	437.377	3.857	70	50	IHIA	
COc1ccc([C@H](c2sc3ncnn3c2O)N(C)Cc2ccccc2)c(OC)c1OC	218558257	SOLKAWVJYSMFJX-QGZVFWFLSA-N	440.525	3.744	70	50	IHIA	
COCCn1cc(C(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c2ccccc2c1=O	218405777	MDTJVTNDCNAFTF-QFIPXVFZSA-N	432.524	3.662	70	50	IHIA	
Cn1nc(-c2ccc(Br)cc2)cc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12	217742392	BWVRGYZEWUOEER-QFBILLFUSA-N	431.378	3.844	70	50	IHIA	biogenic
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2[nH]cnc2c1	217932203	PGKUKIIEGSBSDK-HSZRJFAPSA-N	437.459	3.707	70	50	IHIA	biogenic
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc(F)c(F)c1F	218159404	YIGRHMDNOSAOCJ-NRFANRHFSA-N	437.377	3.857	70	50	IHIA	
COC(=O)C[C@H](c1ccc(F)c(F)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218495106	DACQZQGONHEMCG-GOSISDBHSA-N	443.446	3.784	70	50	IHIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccccc1	217623282	IVRHNRPETWRYND-RUZDIDTESA-N	439.515	3.941	70	50	IHIA	biogenic
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCC[C@H](c1ccc(F)cc1)c1ccco1	218283144	NEPABHQOYIEGJA-NQIIRXRSSA-N	449.482	3.588	70	50	IHIA	
CC1=NC(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(SCC#N)=N1	195797479	DBCUPTWVMIUOOE-UHFFFAOYSA-N	441.496	3.767	70	50	IHIA	
O=C(NCCc1nc(-c2ccc(Cl)cc2)cs1)[C@H](Cc1ccccc1)n1cnnn1	218135953	XPPUIRLYPFKJBX-IBGZPJMESA-N	438.944	3.593	70	50	IHIA	
Cc1nc(-c2ccccc2)sc1[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1	2325885101	RXGHJHVLLIGICI-CYBMUJFWSA-N	440.543	3.816	70	50	IHIA	
COC(=O)[C@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2	217884317	XVGCQEXIADDRKW-LAUBAEHRSA-N	426.557	3.939	70	50	IHIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccncc2)CC(=O)O4)cc1O	217711847	NXABUXOOADXNKF-CQSZACIVSA-N	431.400	3.716	70	50	IHIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(NC(=O)c2cccnc2)c1	218401058	DTKVUABCOHELJF-LJQANCHMSA-N	447.447	3.591	70	50	IHIA	
CC(C)[C@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C(C)C	217913143	PDYVHKHRQFUFBX-UGKGYDQZSA-N	447.539	3.571	70	50	IHIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1ccccc1	217847359	ZSLCWDZMIQMVEP-DEOSSOPVSA-N	425.488	3.898	70	50	IHIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc3cc(C)ccc3[nH]c1=O)CC(=O)O2	218021604	WXCUYSMADYYMCE-CQSZACIVSA-N	445.427	3.601	70	50	IHIA	biogenic
O=C(COc1coc(CN2CCCCC2)cc1=O)Nc1ccc(Br)cc1F	218261038	AEONSCYHJFRLQP-UHFFFAOYSA-N	439.281	3.545	70	50	IHIA	
CC(C)[C@H](NC(=O)CCCCCN1C(=O)c2ccncc2C1=O)c1nc2ccccc2n1C	218138122	RMMASRMFHJSMKL-QFIPXVFZSA-N	447.539	3.638	70	50	IHIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1ccc(OCCc2ccccc2)cc1	217788986	UCTHRWROIRBKGX-LJQANCHMSA-N	433.460	3.614	70	50	IHIA	biogenic
Cc1ccc(C(=O)Nc2ccc(SC[C@@H]3CCCN4CCCC[C@H]34)nc2)c(=O)n1C	217996651	VEVJAVPMWFYRRJ-FXAWDEMLSA-N	426.586	3.698	70	50	IHIA	biogenic
COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1	217681466	LUZLMYUFHWXOLG-DEOSSOPVSA-N	441.487	3.517	70	50	IHIA	biogenic
COC(=O)c1nc(NC(=O)CC2(n3cccc3)CCOCC2)sc1Cc1ccccc1	218271548	KYYREMYPGSTOBE-UHFFFAOYSA-N	439.537	3.857	70	50	IHIA	
COCCn1c([C@H](C)NC(=O)Cc2c(-c3ccc(OC)cc3)n[nH]c2C)nc2ccccc21	218439645	RAOMFCIBPHMMGH-KRWDZBQOSA-N	447.539	3.810	70	50	IHIA	
COC(=O)C[C@@H](c1cccc(O)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217728602	GOWGNAKKDQLLCN-IBGZPJMESA-N	436.508	3.798	70	50	IHIA	biogenic
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccnc2)o1	217718072	CMHBYYDHXBOBQZ-LJQANCHMSA-N	429.476	3.637	70	50	IHIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccnc2)CC(=O)O4)cc1O	217712455	KENQLSDUAKPIRH-AWEZNQCLSA-N	431.400	3.716	70	50	IHIA	biogenic
COc1ccc(NC(C)=O)cc1NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C	218500087	AGWMCGVWWISUDA-GHTZIAJQSA-N	425.510	3.641	70	50	IHIA	
COC(=O)C[C@@H](c1cccc2cccnc12)c1c(O)c(C(C)=O)c(O)c2c(C)cc(=O)oc12	218057867	UUOIHYRYCYTBTD-INIZCTEOSA-N	447.443	3.958	70	50	IHIA	biogenic
COC(=O)C[C@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)cc(C)oc1=O	218089266	VWIZETZTAJLIPQ-HXUWFJFHSA-N	438.476	3.979	70	50	IHIA	biogenic
COc1cc(OC)cc(C2CCN(C(=O)Nc3ccc(OS(=O)(=O)F)cc3)CC2)c1	1875388149	OZSGLBWGCFPUBL-UHFFFAOYSA-N	438.477	3.708	70	50	IHIA	
COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1oc(CN2CCCCC2)cc(=O)c1O	218286286	VIBCNWRHNKWSSN-QGZVFWFLSA-N	437.439	3.628	70	50	IHIA	
CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)c1nc2ccccc2n1C	218553237	OGSQDLAGIQNJHO-UZLBHIALSA-N	444.539	3.706	70	50	IHIA	
COC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)cc(C)oc1=O	218089344	VWIZETZTAJLIPQ-FQEVSTJZSA-N	438.476	3.979	70	50	IHIA	biogenic
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1nc2c(s1)CCC2	217851403	ICPCPLZVSXKVRH-OAQYLSRUSA-N	444.516	3.775	70	50	IHIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nc(C(C)C)n[nH]2)c1	218245959	XRFLKTCIZBVKGP-KRWDZBQOSA-N	436.468	3.853	70	50	IHIA	
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(O)cc2)o1	217750288	NURQTJNLLLSSAG-FQEVSTJZSA-N	444.487	3.948	70	50	IHIA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)c(OC)c1	217959236	YFEGUWKKBBOUGR-FQEVSTJZSA-N	435.476	3.563	70	50	IHIA	biogenic
Cc1ccc(OC[C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1	218635206	HNZZJQASCDWZBI-MRXNPFEDSA-N	436.961	3.630	70	50	IHIA	
N#CC(n1nnnc1-c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	97949737	RLLXGPLEJBOGNM-UHFFFAOYSA-N	445.466	3.836	70	50	IHIA	
COC(=O)c1nc(NC(=O)CC2(n3cccc3)CCOCC2)sc1-c1ccccc1	218220786	HSZSQLCWRYJWSR-UHFFFAOYSA-N	425.510	3.933	70	50	IHIA	
COCCn1c([C@H](C)NC(=O)CC2(n3cccc3)CCSCC2)nc2ccccc21	218405463	CIRYZFOAXMXSDQ-SFHVURJKSA-N	426.586	3.974	70	50	IHIA	
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccncc2)o1	217641080	QEIXXOVHBOUQHM-IBGZPJMESA-N	429.476	3.637	70	50	IHIA	biogenic
CC(C)[C@H](CCNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1ccc(Cl)cc1	217709273	OKDLONHGQVOZQL-PXNSSMCTSA-N	427.932	3.727	70	50	IHIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc3cc(C)ccc3[nH]c1=O)CC(=O)O2	218021528	WXCUYSMADYYMCE-AWEZNQCLSA-N	445.427	3.601	70	50	IHIA	biogenic
Cc1ccc(OC[C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1	218635277	HNZZJQASCDWZBI-INIZCTEOSA-N	436.961	3.630	70	50	IHIA	
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc(O)c2)o1	217852893	MBVZFTWBDIZPPW-HXUWFJFHSA-N	444.487	3.948	70	50	IHIA	biogenic
COCCn1c([C@H](C)NC(=O)C2(c3ccc(OC)cc3)CCOCC2)nc2ccccc21	218068615	KSTURTZFBKVKRP-SFHVURJKSA-N	437.540	3.617	70	50	IHIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1coc3ccc(C)cc3c1=O)CC(=O)O2	218049309	FFDJMDUKKGCXOU-ZDUSSCGKSA-N	446.411	3.865	70	50	IHIA	biogenic
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCC(=O)c1ccccc1)C(=O)OC2	217669572	XWYXZSNPUAXWLG-OQLLNIDSSA-N	437.492	3.648	70	50	IHIA	biogenic
CC(C)[C@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)c1nc2ccccc2n1C(C)C	218429926	FYVVVLPHKKOYKC-QHCPKHFHSA-N	431.540	3.920	70	50	IHIA	
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc3ccc(C)cc3[nH]c1=O)CC(=O)O2	218001284	XKXAAGLMZAAYKZ-AWEZNQCLSA-N	445.427	3.601	70	50	IHIA	biogenic
CC(C)(C)OC(=O)NC1CCN([C@@H](c2cccc(F)c2)c2sc3ncnn3c2O)CC1	218516465	IMXDYYMHTQBKQV-INIZCTEOSA-N	447.536	3.714	70	50	IHIA	
COc1ccc(CCc2nc(NC(=O)c3cn(C(C)C)c(=O)c4ccccc34)n[nH]2)cc1	218143601	VBUOGUVQTKKKNK-UHFFFAOYSA-N	431.496	3.747	70	50	IHIA	
COCCn1c([C@H](C)NC(=O)Cc2c(-c3ccc(F)cc3)n[nH]c2C)nc2ccccc21	218464718	MRGVWZRIXLDOMK-INIZCTEOSA-N	435.503	3.940	70	50	IHIA	
O=C(Oc1c(F)c(F)c(F)c(F)c1F)N1CCN(C(=O)c2cccc(Cl)c2)CC1	1875382694	MFNLAGYEXVTBDV-UHFFFAOYSA-N	434.748	3.992	70	50	IHIA	
COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1	217681383	LUZLMYUFHWXOLG-XMMPIXPASA-N	441.487	3.517	70	50	IHIA	biogenic
COc1ccc(CCn2cc(C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3c2=O)cc1	218191979	WQLXESWDBBHHMG-UHFFFAOYSA-N	431.496	3.747	70	50	IHIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1ccccc1	217847281	ZSLCWDZMIQMVEP-XMMPIXPASA-N	425.488	3.898	70	50	IHIA	biogenic
CC(C)CCn1cnc2ccc(NC(=O)CCCn3cnc4ccccc4c3=O)cc2c1=O	217976928	WVHGBKQPBLFTOI-UHFFFAOYSA-N	445.523	3.571	70	50	IHIA	biogenic
CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)c1nc2ccccc2n1C	218553319	OGSQDLAGIQNJHO-JXFKEZNVSA-N	444.539	3.706	70	50	IHIA	
COCCn1c([C@H](C)NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)nc2ccccc21	218174138	CJOKAPFYUPGQDK-HNNXBMFYSA-N	449.511	3.581	70	50	IHIA	
CC(C)(C)[Si](OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)C(C)(C)C	169806592	HUHKPYLEVGCJTG-UHFFFAOYSA-N	440.456	3.761	70	50	IHIA	in-vitro
CC(C)[C@@H](CCNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1ccc(Cl)cc1	217709183	OKDLONHGQVOZQL-XLIONFOSSA-N	427.932	3.727	70	50	IHIA	biogenic
Cc1nc2sc([C@@H](c3ccsc3)N3CCN(C(=O)OC(C)(C)C)CC3)c(O)n2n1	218435066	YBNVAXFKUJFICK-CQSZACIVSA-N	435.575	3.508	70	50	IHIA	
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1coc3ccc(C)cc3c1=O)CC(=O)O2	218049407	FFDJMDUKKGCXOU-CYBMUJFWSA-N	446.411	3.865	70	50	IHIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccccc1O	218091529	JWCFXTLLEXUECF-QHCPKHFHSA-N	427.460	3.926	70	50	IHIA	biogenic
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccccc1	217812989	HNEIKSYDLHUTKK-DEOSSOPVSA-N	425.488	3.550	70	50	IHIA	biogenic
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1cc(F)c(F)c(F)c1)CC(=O)O2	218558695	WQOYGYUTASGJHS-INIZCTEOSA-N	429.394	3.963	70	50	IHIA	
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O2	217987068	HQCGIBZAZGGGIY-KRWDZBQOSA-N	425.868	3.905	70	50	IHIA	biogenic
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1nc2c(s1)CCC2	217851490	ICPCPLZVSXKVRH-NRFANRHFSA-N	444.516	3.775	70	50	IHIA	biogenic
COc1ccc([C@@H]2CCCN2C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12	217882529	ACMPNWJLHHYBKF-VXKWHMMOSA-N	443.503	3.653	70	50	IHIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1	218261927	MYFALAQEHDCHHM-QGZVFWFLSA-N	434.452	3.607	70	50	IHIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1ccc(OC)c(OCc2ccccc2)c1	217650588	NLTYUCOMNUGHJC-KRWDZBQOSA-N	449.459	3.580	70	50	IHIA	biogenic
CC(C)C[C@H](NC(=O)CCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C	218305944	GPZZYTKRCASDPB-NRFANRHFSA-N	431.540	3.967	70	50	IHIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccco1	217661455	AITWPHSMZNNJCG-HSZRJFAPSA-N	429.476	3.534	70	50	IHIA	biogenic
COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1oc(CN2CCCCC2)cc(=O)c1O	218286350	VIBCNWRHNKWSSN-KRWDZBQOSA-N	437.439	3.628	70	50	IHIA