smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3n[nH]c(C(C)C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2	217808209	POWRHBROCXZBRM-UPVQGACJSA-N	606.724	4.570	70	50	KJIA	biogenic
COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(O)c2ccccc2oc1=O	217987443	RATKMDNSVGYKAC-QFIPXVFZSA-N	504.535	4.832	70	50	KJIA	biogenic
COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc(OC)cc2)c1)c1c(O)c2ccccc2oc1=O	218118463	JMVHHWPXIOBVKX-JOCHJYFZSA-N	504.535	4.832	70	50	KJIA	biogenic
CSC1=NC(c2ccc([N+](=O)[O-])cc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	111914907	PWAFGFWSKNPIKG-UHFFFAOYSA-N	523.554	4.810	70	50	KJIA	
COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O	218065247	GMCLVCYDIBOMPS-QFIPXVFZSA-N	504.535	4.832	70	50	KJIA	biogenic
CC1(C)O[C@H](COCc2ccccc2)[C@H](C(=O)C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)O1	101083112	WYQTWWUBYUBEHO-LXANVCGNSA-N	549.607	4.982	70	50	KJIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(SC)cc2)o1	217603324	BNCMHNMYZZOQKS-JOCHJYFZSA-N	504.608	4.802	70	50	KJIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OC(C)C)cc2)o1	217712921	COBPJSWMCBVOSC-DEOSSOPVSA-N	516.594	4.867	70	50	KJIA	biogenic
COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)c2ccccc2oc1=O	218014437	IKKPSEBFVQGQSF-QFIPXVFZSA-N	516.546	4.759	70	50	KJIA	biogenic
CCOC(=O)c1sc(NC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)nc1C	217859203	RDUGJGKXPZDMSK-QFIPXVFZSA-N	638.743	4.635	70	50	KJIA	biogenic
O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F	150338868	OFZQOXAQZALFLN-UHFFFAOYSA-N	846.661	4.518	70	50	KJIA	in-vitro
COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccc2c(c1)CCO2)c1c(O)c2ccccc2oc1=O	218010411	IKMJZYBBGPLYTJ-JOCHJYFZSA-N	516.546	4.759	70	50	KJIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc(OC(F)F)c2)o1	217790889	AVXHWWLBIGKDOB-OAQYLSRUSA-N	524.520	4.681	70	50	KJIA	biogenic
O=C(Nc1nc(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1F)c1ccccc1	217574917	NISAZOWHBNOMAT-LFQASTLSSA-N	677.641	4.840	70	50	KJIA	
O=S(=O)(Cl)c1ccc(-c2nc(CBr)oc2-c2ccc(S(=O)(=O)Cl)cc2)cc1	100661595	UDMCJPZFZOSZSL-UHFFFAOYSA-N	511.202	4.759	70	50	KJIA	
c1ccc([SiH](c2ccccc2)[Si](c2ccccc2)(c2ccccc2)[Si](c2ccccc2)(c2ccccc2)[SiH](c2ccccc2)c2ccccc2)cc1	169816545	NOTIHKHODSOICY-UHFFFAOYSA-N	731.208	4.831	70	50	KJIA	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4ccn(C)c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2	217645228	MSHONPOEKOJILE-BVZFJXPGSA-N	584.673	4.794	70	50	KJIA	biogenic
COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)c2ccccc2oc1=O	218014362	IKKPSEBFVQGQSF-JOCHJYFZSA-N	516.546	4.759	70	50	KJIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OC(C)C)cc2)o1	217712831	COBPJSWMCBVOSC-XMMPIXPASA-N	516.594	4.867	70	50	KJIA	biogenic
COc1cc([C@@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1	217502897	IALLZRSALOKYRV-POURPWNDSA-N	576.696	4.765	70	50	KJIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2=Cc3ccccc3OC2)o1	217803366	UWLZQZAMDOIIHQ-HSZRJFAPSA-N	512.562	4.508	70	50	KJIA	biogenic
COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc(OC)cc2)c1)c1c(O)c2ccccc2oc1=O	218118542	JMVHHWPXIOBVKX-QFIPXVFZSA-N	504.535	4.832	70	50	KJIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccnc3ccccc23)o1	217694898	CVGUKIPETKXPMB-QHCPKHFHSA-N	509.562	4.628	70	50	KJIA	biogenic
COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(O)c2ccccc2oc1=O	217987359	RATKMDNSVGYKAC-JOCHJYFZSA-N	504.535	4.832	70	50	KJIA	biogenic
COC(=O)C1=NC(=NC(=O)c2ccccc2)SC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	334157724	VEPXFYJFWQJYCP-UHFFFAOYSA-N	522.566	4.668	70	50	KJIA	
C[Si](C)(C)c1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c2)ccc1OS(=O)(=O)C(F)(F)F	196314763	FDAGZCNNWNNCEK-UHFFFAOYSA-N	594.700	4.901	70	50	KJIA	
O=C(CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	725325707	VBEGUYJJOBPCLU-UHFFFAOYSA-N	718.672	4.587	70	50	KJIA	
COc1cc([C@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1	217502820	IALLZRSALOKYRV-OFSOJUDTSA-N	576.696	4.765	70	50	KJIA	
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3ncccc3c2)o1	217813482	AWBMTBOTITZXEF-QHCPKHFHSA-N	509.562	4.628	70	50	KJIA	biogenic
COC(=O)C(C(=NC(=O)c1ccccc1)SC)=P(c1ccccc1)(c1ccccc1)c1ccccc1	334159328	QNVFFQZOJXQTCN-UHFFFAOYSA-N	511.583	4.928	70	50	KJIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccnc3ccccc23)o1	217694807	CVGUKIPETKXPMB-HSZRJFAPSA-N	509.562	4.628	70	50	KJIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(SC)cc2)o1	217603413	BNCMHNMYZZOQKS-QFIPXVFZSA-N	504.608	4.802	70	50	KJIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccccn3)c(=O)cc1[C@@H](NC(C)=O)CC2	217842419	FRUFFSVEDLVYLY-SANMLTNESA-N	588.705	4.547	70	50	KJIA	biogenic
N#CCSC1=NC(c2ccccc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	334157023	IILROJRPGMCYEF-UHFFFAOYSA-N	503.567	4.795	70	50	KJIA	
COCc1n[nH]c(-c2cccc(NC(=O)CCCNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n1	217969823	GQTAJNGIRSQSGM-SANMLTNESA-N	656.740	4.625	70	50	KJIA	biogenic
COC(=O)c1nc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1-c1ccccc1	217850603	AXMUIEPMCVDNLV-QHCPKHFHSA-N	658.733	4.824	70	50	KJIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3ncccc3c2)o1	217813413	AWBMTBOTITZXEF-HSZRJFAPSA-N	509.562	4.628	70	50	KJIA	biogenic
O=C1OC2(c3ccc(OS(=O)(=O)C(F)(F)F)cc3Oc3cc(OS(=O)(=O)C(F)(F)F)ccc32)c2ccccc21	147242206	PLBLHRSNJXRAJK-UHFFFAOYSA-N	596.435	4.711	70	50	KJIA	
CC[C@H]1[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)N2C[C@@H]1Oc1nc3cc(OC)ccc3nc1C(F)(F)CCCC[C@@H]1C[C@H]1OC(=O)N[C@@H](C(C)(C)C)C2=O	218037687	MZBLZLWXUBZHSL-FZNJKFJKSA-N	868.948	4.957	70	50	KJIA	fda
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3cccc(-c4nc[nH]n4)c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217867820	OIROCBJUEZTXCR-QCDSWUKFSA-N	626.714	4.723	70	50	KJIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3cccnc3)c(=O)cc1[C@@H](NC(C)=O)CC2	217622476	HSCKSGGMGVFFQX-AHWVRZQESA-N	574.678	4.723	70	50	KJIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccncc3)c(=O)cc1[C@@H](NC(C)=O)CC2	217629473	PKXUKAPTFORUIX-SANMLTNESA-N	588.705	4.547	70	50	KJIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc(OC(F)F)c2)o1	217790967	AVXHWWLBIGKDOB-NRFANRHFSA-N	524.520	4.681	70	50	KJIA	biogenic
CC1=C[C@H]([C@@H]2CC(=O)N(Cc3ccccc3Cl)C2=O)C[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]12	217417348	QRQWFOADMVZXEL-XHOYROJHSA-N	511.405	4.636	70	50	KJIA	
COc1ccc2cc(NC(=O)[C@H](C)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cnc2c1	217817384	FLQOEIZPQSYPKT-QYBDOPJKSA-N	612.683	4.859	70	50	KJIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3cccc(-c4nnn(C)n4)c3)c(=O)cc1[C@@H](NC(C)=O)CC2	217607967	IHDIBEWOPRETRW-MHZLTWQESA-N	655.756	4.665	70	50	KJIA	biogenic
CC1(C)O[C@H](C(=O)C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](COCc2ccccc2)O1	101083114	WYQTWWUBYUBEHO-NDKRRWIDSA-N	549.607	4.982	70	50	KJIA	
COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O	218065161	GMCLVCYDIBOMPS-JOCHJYFZSA-N	504.535	4.832	70	50	KJIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2=Cc3ccccc3OC2)o1	217803442	UWLZQZAMDOIIHQ-QHCPKHFHSA-N	512.562	4.508	70	50	KJIA	biogenic
COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc2c(c1)CCO2)c1c(O)c2ccccc2oc1=O	218010477	IKMJZYBBGPLYTJ-QFIPXVFZSA-N	516.546	4.759	70	50	KJIA	biogenic
CC1(C)O[C@@H](COCc2ccccc2)[C@@H](C(=O)C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)O1	101083123	WYQTWWUBYUBEHO-DITALETJSA-N	549.607	4.982	70	50	KJIA	
COC(=O)c1nc(NC(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C(C)C	217867313	SPCYCXYTPMWFRD-KKSFZXQISA-N	638.743	4.669	70	50	KJIA	biogenic
COC(=O)c1nc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)sc1CC(C)C	217890376	ZOLQVHOYZPJDIH-VGOFMYFVSA-N	516.616	4.729	70	50	KJIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3c(C)nn(C(C)C)c3C)c(=O)cc1[C@@H](NC(C)=O)CC2	218025616	BEVYFVGKSDYBFX-UUOWRZLLSA-N	591.709	4.696	70	50	KJIA	biogenic
CC1(C)O[C@@H](COCc2ccccc2)[C@H](C(=O)C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)O1	101083118	WYQTWWUBYUBEHO-BZKUTMRRSA-N	549.607	4.982	70	50	KJIA	
COC(=O)CSC1=NC(c2ccc(C)cc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	102584369	ADZFOFNUAXXOFS-UHFFFAOYSA-N	550.620	4.753	70	50	KJIA