smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Oc1c(Br)cc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1Br	13657884	KLNDKKSFSQESDF-PXWMTNQWSA-N	437.157	2.894	30	30	IFEC	
N/C(=N/NS(=O)(=O)c1ccccc1OC(F)(F)F)c1ccc(C(F)(F)F)cn1	12369942	LLIPISSQVCVEHS-UHFFFAOYSA-N	428.314	2.598	30	30	IFEC	
CCOP(=O)(OCC)OC(=O)/C(=N\OCC(=O)OC(C)(C)C)c1csc(N)n1	21992442	BXFSLSJYAWNUBY-PDGQHHTCSA-N	437.411	2.512	30	30	IFEC	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)C(=O)[C@@]2(CO)O1	504791453	DRLZLIQUOCVRLM-HPEUHNHPSA-N	430.541	2.717	30	30	IFEC	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	306120931	ADKSQQOMYDIKJT-XUWGQJSLSA-N	442.508	2.907	30	30	IFEC	
C#CC1(NS(=O)(=O)c2ccc(SCC(=O)OCC)c([N+](=O)[O-])c2)CCCCC1	8618016	XMQMKMNJHGGXSS-UHFFFAOYSA-N	426.516	2.864	30	30	IFEC	
C=CCn1c(S[C@H](C(C)=O)C(=O)OCC)nnc1-c1cnn(-c2ccccc2)c1N	1034601	JEMNUJQURGNTGP-MRXNPFEDSA-N	426.502	2.512	30	30	IFEC	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C)C2	19834801	WMXPDBLPIOAGFY-UHFFFAOYSA-N	437.543	2.936	30	30	IFEC	
NC(=O)c1ccc(/C(N)=N/S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	13110627	NAYJHCULRMCTCF-UHFFFAOYSA-N	439.337	2.917	30	30	IFEC	
C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]1NC(C)=O	105851855	CCGROPIGBZKSGI-MBWGTIHESA-N	441.524	2.582	30	30	IFEC	
COCCCC/C(=N\OCCN[C@@H](CC(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1	44699804	NAYFERHDYLITGX-WTJYETQFSA-N	434.411	2.760	30	30	IFEC	in-vitro
Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc([N+](=O)[O-])cc2)cc1	169480393	BLWLKLLOUMKHAE-UHFFFAOYSA-N	425.459	2.721	30	30	IFEC	
C=CCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	44166927	RLMTZCLXZGAZDY-AZCFJWIISA-N	448.537	2.963	30	30	IFEC	
CCC[C@@H]1O[C@H]2C=C3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	96030717	PMZXYZGZQZYDLA-VOBBUBEYSA-N	428.525	2.637	30	30	IFEC	in-vitro
COCCCC/C(=N\OCCN[C@H](CC(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1	44699806	NAYFERHDYLITGX-DTVDJLOLSA-N	434.411	2.760	30	30	IFEC	in-vitro
Cn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/Nc1ccc(Cl)cc1)C(=O)N2c1ccccc1	100293024	PLQRUVCVEDETNV-VBKFSLOCSA-N	436.855	2.594	30	30	IFEC	
C=CC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100067522	DULAHVOOPMNHFB-UHFFFAOYSA-N	425.269	2.793	30	30	IFEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	20421594	UAOSDGWAKRIDJX-FQEVSTJZSA-N	427.457	2.572	30	30	IFEC	
CC(=O)OCC(=O)[C@]12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	40846506	FBHSPRKOSMHSIF-MDNKVRLDSA-N	441.524	2.563	30	30	IFEC	biogenic
CCC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	96030287	VHNLZHWRYPLCSE-YEZMZEJCSA-N	428.525	2.925	30	30	IFEC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O/N=C(\N)c2ccc3c(c2)OCO3)cc1	6161645	KGJSBKBCIYLBLB-UHFFFAOYSA-N	447.513	2.703	30	30	IFEC	
CS/C(=N/S(=O)(=O)c1ccccc1)N1CCN(c2c(C#N)cccc2C#N)CC1	1024427	QLQODAHBHZETRI-BSYVCWPDSA-N	425.539	2.660	30	30	IFEC	
C#C[C@]1(O)CCCC[C@@H]1NCCc1cc(OC)c(OC)cc1I	536555940	UBNHFSNCBDFUHP-ROUUACIJSA-N	429.298	2.747	30	30	IFEC	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]21C	2265274128	ADKSQQOMYDIKJT-DVPQRKGUSA-N	442.508	2.907	30	30	IFEC	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)C(=O)[C@]2(CO)O1	504791450	DRLZLIQUOCVRLM-CPNSCNAFSA-N	430.541	2.717	30	30	IFEC	
O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=CC1=C2)ON1C(=O)CCC1=O	224822245	AAMQZFYOSUWKRX-UHFFFAOYSA-N	437.211	2.677	30	30	IFEC	
CCn1c(O)c(/N=N/c2ccc(C(=O)OCCOCCOC)cc2)c(C)c(C#N)c1=O	38614364	OTCNHXNUTUCSBE-WCWDXBQESA-N	428.445	2.989	30	30	IFEC	
CCC[C@H]1O[C@H]2C=C3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	96030718	PMZXYZGZQZYDLA-SAMBVFMGSA-N	428.525	2.637	30	30	IFEC	in-vitro
C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O	35636266	CCGROPIGBZKSGI-QERLCLQCSA-N	441.524	2.582	30	30	IFEC	
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	118913284	FBHSPRKOSMHSIF-ZKCVCDIFSA-N	441.524	2.563	30	30	IFEC	
Cc1cc(/C(=C2/C=CC(=O)C(C(=O)O)=C2)c2ccc(O)c(C(=O)O)c2)cc(C(=O)O)c1O	96331856	CISDJOIAKFWUMK-UNOMPAQXSA-N	436.372	2.754	30	30	IFEC	
Cn1c(=O)c([N+](=O)[O-])c(N=[N+]=[N-])c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21	33377143	VWBFUDXUEQVVNV-UHFFFAOYSA-N	431.368	2.690	30	30	IFEC	
CCOC(=O)c1cc(C#N)c(C)nc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	19834457	AFVHXROZJXGDJX-UHFFFAOYSA-N	448.932	2.603	30	30	IFEC	
CCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	111397012	NXLFPCFLIXFFRH-BXXSPATCSA-N	447.657	2.800	30	30	IFEC	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]3(C)C(=O)[C@]2(CO)O1	504791454	DRLZLIQUOCVRLM-HRZRBUTKSA-N	430.541	2.717	30	30	IFEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	20421593	UAOSDGWAKRIDJX-HXUWFJFHSA-N	427.457	2.572	30	30	IFEC	
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@H]1OC(C)=O	257519888	QDLHCMPXEPAAMD-KUNRFIKPSA-N	428.437	2.536	30	30	IFEC	biogenic
C=CCn1c(S[C@@H](C(C)=O)C(=O)OCC)nnc1-c1cnn(-c2ccccc2)c1N	1034602	JEMNUJQURGNTGP-INIZCTEOSA-N	426.502	2.512	30	30	IFEC	
C=CCO[C@H]1[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H](Sc2ccccc2)[C@H]1OC(C)=O	72099131	AEZBNOXQHIZNTR-SXYSDOLCSA-N	438.498	2.501	30	30	IFEC	
C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O	36445140	CCGROPIGBZKSGI-FXEFVXDJSA-N	441.524	2.582	30	30	IFEC	in-vitro
CC(=O)O[C@@H](C)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4213360	HHPZZKDXAFJLOH-QZIXMDIESA-N	434.504	2.609	30	30	IFEC	biogenic,in-man
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O	257519889	QDLHCMPXEPAAMD-MIRUGETGSA-N	428.437	2.536	30	30	IFEC	biogenic
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]3(C)C(=O)[C@@]2(CO)O1	504791457	DRLZLIQUOCVRLM-QOYSCJRHSA-N	430.541	2.717	30	30	IFEC	
C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)[C@H]1NC(C)=O	575169712	CCGROPIGBZKSGI-UUFXTFJOSA-N	441.524	2.582	30	30	IFEC	
COC(=O)c1scc(S(=O)(=O)C(C)C)c1N/N=C(\C#N)C(=O)c1cccs1	2148411	ZQMYZKXIDBGHRD-VCHYOVAHSA-N	425.513	2.953	30	30	IFEC	
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111413832	VGJZPFMDBNZBTG-UHFFFAOYSA-N	434.271	2.919	30	30	IFEC	
CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	96030684	NBIYYIHMUGARAL-ZUXRTDDZSA-N	428.525	2.925	30	30	IFEC	
CCC(=O)O[C@@]1(C(=O)CO)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	96030685	NBIYYIHMUGARAL-YEZMZEJCSA-N	428.525	2.925	30	30	IFEC	
O=C(CON=CC1=C(O)CCCC1=O)NCCNc1ncc(C(F)(F)F)cc1Cl	2265276371	FCBSNWKSZNCHDQ-UHFFFAOYSA-N	434.802	2.849	30	30	IFEC	
CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111406915	MJELJHFNXRAPHF-UHFFFAOYSA-N	435.211	2.784	30	30	IFEC	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	3817204	RHKVTWOHZUDRRL-RBBKRZOGSA-N	435.480	2.763	30	30	IFEC	
CC(C)n1cc(/C(N)=N/OC(=O)c2ccccc2Cl)c(=O)n(Cc2ccccc2)c1=O	8648503	PNAZRJBPDRHYOI-UHFFFAOYSA-N	440.887	2.770	30	30	IFEC	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]21C	2265274129	ADKSQQOMYDIKJT-UATDTJQXSA-N	442.508	2.907	30	30	IFEC	
Cc1cc(S(=O)(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c(Cl)cc1Cl	8626707	GTUUQDGKLAAQJN-UHFFFAOYSA-N	437.326	2.753	30	30	IFEC	
COc1cc(N=C(C)N(C)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1	254700857	GCFSQBXLLLFCKE-UHFFFAOYSA-N	436.490	2.572	30	30	IFEC	
C=C(C)C(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100378314	BEIWUHUHJDEMQO-UHFFFAOYSA-N	425.269	2.793	30	30	IFEC