smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3c(c2)n(C)c(=O)n3C)o1	217848614	CUDBDTLINHHURG-HXUWFJFHSA-N	512.566	3.432	70	50	KGIA	biogenic
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCOCC2)[C@@H]3C1=O	217661853	ADJWRFBQDAZQJA-PJHZGZPRSA-N	595.487	3.316	70	50	KGIA	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3ccccn3)c(=O)cc1[C@@H](NC(C)=O)CC2	217995040	YOAMMYVKYBECLD-SBUREZEXSA-N	546.624	3.375	70	50	KGIA	biogenic
CC1(C)O[C@@H]2O[C@H]([C@H](COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)[C@@H](OC(=O)CNC(=O)OCc3ccccc3)[C@H]2O1	161291462	UWNHGNFQFGCESF-RKKHZNGYSA-N	793.779	3.009	70	50	KGIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3c(C)nn(C)c3C)c(=O)cc1[C@@H](NC(C)=O)CC2	218052379	JMGWICKTPNGRMX-NRFANRHFSA-N	549.628	3.264	70	50	KGIA	biogenic
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCOCCOCCOCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1	159977726	HCJSAUXAUBGYDL-HZFRXHCASA-N	654.830	3.319	70	50	KGIA	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCOCCOCCOCCCNC(=O)c1ccc(C(=O)c2ccccc2)cc1	159977959	HCJSAUXAUBGYDL-ATNBEAFSSA-N	654.830	3.319	70	50	KGIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(OC)c(OCC(N)=O)c2)CC(=O)O4)cc1O	217670588	UJKKYMYCRPIBBT-HNNXBMFYSA-N	533.489	3.194	70	50	KGIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3nc[nH]n3)c(=O)cc1[C@@H](NC(C)=O)CC2	217797378	CYUOAMDWHMGVBT-UNMCSNQZSA-N	564.643	3.446	70	50	KGIA	biogenic
CCCCN1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(CCCC)C(=O)[C@H]4[C@H](c4ccccc4)N3[C@@H]2C1=O	217626211	FWSVQSXGDRRHKL-HILHYHTASA-N	514.626	3.323	70	50	KGIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(OC)c(OCC(N)=O)c2)CC(=O)O4)cc1O	217670663	UJKKYMYCRPIBBT-OAHLLOKOSA-N	533.489	3.194	70	50	KGIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCCO)c(=O)cc1[C@@H](NC(C)=O)CC2	217913459	VOTLVWVSLFCRHT-UPVQGACJSA-N	555.672	3.188	70	50	KGIA	biogenic
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2	218104359	CAQSQEKUFGLYIY-LJQANCHMSA-N	500.507	3.159	70	50	KGIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217891606	BSTPFIYEFAOAFO-NRFANRHFSA-N	525.554	3.448	70	50	KGIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2	218119013	YYNOWNJFFKSBJU-KKSFZXQISA-N	509.603	3.286	70	50	KGIA	biogenic
C[SiH](C)O[Si]1(c2ccccc2)O[Si](O[SiH](C)C)(c2ccccc2)O[Si](O[SiH](C)C)(c2ccccc2)O[Si](O[SiH](C)C)(c2ccccc2)O1	195802591	XDAZRHUWLZHWBP-UHFFFAOYSA-N	785.416	3.451	70	50	KGIA	
CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2ccccc2c1=O	71788091	NCZXTUHFIKZNNH-VWLOTQADSA-N	528.565	3.469	70	50	KGIA	in-vitro
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](C)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2	217991693	CDSBQNSPONLXMF-JTSKRJEESA-N	586.649	3.195	70	50	KGIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3cccnc3)c(=O)cc1[C@@H](NC(C)=O)CC2	218036234	PNWXJHYMFPXKMF-SBUREZEXSA-N	546.624	3.375	70	50	KGIA	biogenic
COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218122320	FNFGJVJZSSSJQV-NRFANRHFSA-N	504.539	3.356	70	50	KGIA	biogenic
C[Si](C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)cc1OS(=O)(=O)C(F)(F)F	195958161	BZSLFYMKJPECFT-UHFFFAOYSA-N	518.602	3.234	70	50	KGIA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F	110715764	FLLXHBTXSPGUHL-UHFFFAOYSA-N	633.564	3.121	70	50	KGIA	in-vitro
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccn(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2	218050928	YDIGOWNQNUDXNZ-YWZLYKJASA-N	535.601	3.036	70	50	KGIA	biogenic
COC(=O)COc1c(OC)cccc1[C@@H](CC(=O)OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217893128	PQWAKSCBGQVTSV-OAQYLSRUSA-N	525.554	3.066	70	50	KGIA	biogenic
CCCCN1C(=O)[C@@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(CCCC)C(=O)[C@@H]3N1[C@H]2c1ccccc1	217626374	FWSVQSXGDRRHKL-LZNKSJHBSA-N	514.626	3.323	70	50	KGIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3ccccn3)c(=O)cc1[C@@H](NC(C)=O)CC2	218038358	DSQXGAXZJQPZMQ-QHCPKHFHSA-N	546.624	3.029	70	50	KGIA	biogenic
COCCNC(=O)[C@H](CC(C)C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	217850484	OOKYVIUDVJRNHB-UPVQGACJSA-N	555.672	3.452	70	50	KGIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cccc(-c4nnn(C)n4)c3)c(=O)cc1[C@@H](NC(C)=O)CC2	217968949	KGDFIAROCHJUST-QHCPKHFHSA-N	599.648	3.104	70	50	KGIA	biogenic
O=C(CCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Nc1ccc(CCC(=O)N2CCC2=O)cc1	258329544	ATETXIHKXRNJMB-UHFFFAOYSA-N	704.642	3.481	70	50	KGIA	
COC(=O)COc1c(OC)cccc1[C@H](CC(=O)OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217893204	PQWAKSCBGQVTSV-NRFANRHFSA-N	525.554	3.066	70	50	KGIA	biogenic
O=C(CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Nc1ccc(CCC(=O)N2CCC2=O)cc1	110715663	MEJZOTXDECUGKM-UHFFFAOYSA-N	572.483	3.431	70	50	KGIA	
COc1ccc(NC(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)c(OC)c1	217892892	VIKZNXMBDIPGPA-UHFFFAOYSA-N	510.543	3.250	70	50	KGIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3cnn(C)c3)c(=O)cc1[C@@H](NC(C)=O)CC2	218101098	ZFRCLWYLMRFMGI-BTYIYWSLSA-N	535.601	3.036	70	50	KGIA	biogenic
I[Si](I)(I)I	247633294	CFTHARXEQHJSEH-UHFFFAOYSA-N	535.702	3.162	70	50	KGIA	
CCOC(=O)Cc1csc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1	217882441	MJHNTJSVTSWECS-NRFANRHFSA-N	610.689	3.476	70	50	KGIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3c(c2)n(C)c(=O)n3C)o1	217814430	JDJOVIOAMAJERT-NRFANRHFSA-N	542.592	3.270	70	50	KGIA	biogenic
COCCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCCOC)[C@@H]1c1ccc(F)c(Oc2ccccc2)c1	217722441	CFVOTOSUBYRPIK-UDFVPUEDSA-N	518.534	3.037	70	50	KGIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3ccncc3)c(=O)cc1[C@@H](NC(C)=O)CC2	217971539	IDNRZKIXSZBJEV-QHCPKHFHSA-N	546.624	3.029	70	50	KGIA	biogenic
CCOC(=O)CN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21	217598110	DPUWIPNZBVVINP-FSJRYDECSA-N	543.645	3.476	70	50	KGIA	
Cc1ccc(S(=O)(=O)F)cc1CN(Cc1cc(S(=O)(=O)F)ccc1C)c1ccn(CCN2CCNC2=O)n1	1875325660	RYIMJDSBMQFVQB-UHFFFAOYSA-N	567.640	3.048	70	50	KGIA	
CCOC(=O)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	217599435	DNDREFAXGFZAGV-WTBAIAJFSA-N	544.007	3.465	70	50	KGIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3c(c2)n(C)c(=O)n3C)o1	217814352	JDJOVIOAMAJERT-OAQYLSRUSA-N	542.592	3.270	70	50	KGIA	biogenic
[N-]=[N+]=NCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F	110715772	YSQIHRPBWCEUAX-UHFFFAOYSA-N	501.405	3.071	70	50	KGIA	
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3c(c2)n(C)c(=O)n3C)o1	217848689	CUDBDTLINHHURG-FQEVSTJZSA-N	512.566	3.432	70	50	KGIA	biogenic
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCOCC2)[C@H]3C1=O	217662012	ADJWRFBQDAZQJA-OMKYDFHHSA-N	595.487	3.316	70	50	KGIA	
COC(=O)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CCc3ccc(O)cc3)c2=O)cc1OC	217598777	MIRKSMREYIHUOF-OAQYLSRUSA-N	525.554	3.066	70	50	KGIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	218097319	HLDUIQIYOVCYBR-MHZLTWQESA-N	615.731	3.057	70	50	KGIA	biogenic
COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217891492	BSTPFIYEFAOAFO-OAQYLSRUSA-N	525.554	3.448	70	50	KGIA	biogenic
O=S(=O)(Cl)c1ccc2c(c1)S(=O)(=O)c1cc3c(cc1-2)-c1ccc(S(=O)(=O)Cl)cc1S3(=O)=O	101012841	KTJBQDQRBPDVKU-UHFFFAOYSA-N	551.428	3.168	70	50	KGIA	
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1cc2ccc(OC)cc2n(C)c1=O	217815421	JGJJYSYFLISWNB-JOCHJYFZSA-N	518.566	3.366	70	50	KGIA	biogenic
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F	110715768	YVHKCEARDWOLPA-UHFFFAOYSA-N	545.458	3.088	70	50	KGIA	
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2	218104249	CAQSQEKUFGLYIY-IBGZPJMESA-N	500.507	3.159	70	50	KGIA	biogenic
COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217857672	JWVNEXBYWGNXQS-IBGZPJMESA-N	518.522	3.076	70	50	KGIA	biogenic
COC(=O)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CCc3ccc(O)cc3)c2=O)cc1OC	217598859	MIRKSMREYIHUOF-NRFANRHFSA-N	525.554	3.066	70	50	KGIA	biogenic
COC(=O)c1nc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C	217765183	GDSYMJKXYXSUMH-IBGZPJMESA-N	596.662	3.465	70	50	KGIA	biogenic
c1ccc([SiH](c2ccccc2)[Si](c2ccccc2)(c2ccccc2)[SiH](c2ccccc2)c2ccccc2)cc1	169818013	IFSDVKPKLOVXLW-UHFFFAOYSA-N	548.910	3.489	70	50	KGIA	
COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217857598	JWVNEXBYWGNXQS-LJQANCHMSA-N	518.522	3.076	70	50	KGIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217746313	ITPOXQMIZLXMFJ-ZCYQVOJMSA-N	568.715	3.367	70	50	KGIA	biogenic
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1cc2ccc(OC)cc2n(C)c1=O	217815351	JGJJYSYFLISWNB-QFIPXVFZSA-N	518.566	3.366	70	50	KGIA	biogenic
COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218122250	FNFGJVJZSSSJQV-OAQYLSRUSA-N	504.539	3.356	70	50	KGIA	biogenic