smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)c1cccc(COc2ccc3occ(-c4cc(OC)c(OC)c(OC)c4)c3c2)c1	217786941	BLBZTUATDCQXRS-UHFFFAOYSA-N	448.471	5.491	70	50	IKIA	biogenic
Cc1cc(C)c(B2c3ccccc3C([C@H]3C[C@@]3(C)c3ccccc3)c3ccccc32)c(C)c1	169807459	QNLHYOURAAHJCV-ZUKKLESISA-N	426.412	5.551	70	50	IKIA	
CCCCC[C@](C)(O)/C=C/[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=P)OC(C)C	64859166	CVQYJERHGRFFIU-VEYWXRTOSA-N	426.578	5.046	70	50	IKIA	in-vitro
COc1ccc(C2(C(=O)N[C@H](c3nc4ccccc4n3C(C)C)C(C)C)CCOCC2)cc1	217961835	HPWPFZXTXGQZAQ-DEOSSOPVSA-N	449.595	5.188	70	50	IKIA	biogenic
CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)N1CCCC[C@H]1c1cccnc1	218111046	TVAWPOZLAMHKJD-UXHICEINSA-N	433.379	5.654	70	50	IKIA	biogenic
CCCCCCCCCCCCCCCCCC[Si](Cl)(CC(C)C)CC(C)C	169876429	LAMXXRLSKVGVCO-UHFFFAOYSA-N	431.265	10.744	70	50	IKIA	
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc([B-](F)(F)F)cc1	170011655	GMQXVVYITXLUBH-UHFFFAOYSA-N	426.396	7.941	70	50	IKIA	
COc1ccc(-c2coc3ccc(OCC(=O)c4ccc(NC(C)=O)cc4)cc23)cc1OC	217797265	HRRTXEGASYKBPK-UHFFFAOYSA-N	445.471	5.337	70	50	IKIA	biogenic
Cc1cc(C)c(B2c3ccccc3C([C@@H]3C[C@@]3(C)c3ccccc3)c3ccccc32)c(C)c1	169807457	QNLHYOURAAHJCV-UCGGBYDDSA-N	426.412	5.551	70	50	IKIA	
CC1=C(OS(=O)(=O)C(F)(F)F)[C@@H]([C@@H](C)C/C=C(\C)O[Si](C)(C)C(C)(C)C)CC1	169832234	FKJNSDKLLFTGKL-IBPDUVOYSA-N	442.616	6.488	70	50	IKIA	
BrCc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1	144959101	BCQFLZRLTIZMLQ-UHFFFAOYSA-N	425.369	7.589	70	50	IKIA	
CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)F)cc1N	100853161	CNQWMIBHLGBOCY-UHFFFAOYSA-N	431.683	7.500	70	50	IKIA	
CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1CCCC[C@H]1c1cccnc1	218110971	TVAWPOZLAMHKJD-PMACEKPBSA-N	433.379	5.654	70	50	IKIA	biogenic
CCCCCCCCCCCC[C@H](CCCCCCCCCC)C[Si](C)(C)Cl	207102953	DLUMFOXYHCHYBX-SANMLTNESA-N	431.265	10.888	70	50	IKIA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1[N+](=O)[O-]	101016611	XDMSIVIJWGOHEH-UHFFFAOYSA-N	445.597	7.113	70	50	IKIA	
CCCC[B-]1(CCCC)N(c2ccccc2C)C(=O)N(c2ccccc2)c2cccc[n+]21	195818410	WUXUNMGNQIILRQ-UHFFFAOYSA-N	427.401	6.951	70	50	IKIA	
Cc1cc(C)c(B2c3ccccc3C([C@@H]3C[C@]3(C)c3ccccc3)c3ccccc32)c(C)c1	169807461	QNLHYOURAAHJCV-QVWWMRLHSA-N	426.412	5.551	70	50	IKIA	
COc1ccc(-c2coc3ccc(OCc4ccc(C(=O)OC(C)C)o4)cc23)cc1OC	217767091	RCPYJIQHPCQYSV-UHFFFAOYSA-N	436.460	5.854	70	50	IKIA	biogenic
c1ccc(P(=C2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1	100214878	WAIYJGWQTGVSJY-UHFFFAOYSA-N	426.499	6.230	70	50	IKIA	
Cc1cc(C)c(B2c3ccccc3C([C@H]3C[C@]3(C)c3ccccc3)c3ccccc32)c(C)c1	169807463	QNLHYOURAAHJCV-WXGMZPBLSA-N	426.412	5.551	70	50	IKIA	
CC(C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C(C)C	218363324	DMGWOKSVKWBOFE-QHCPKHFHSA-N	438.641	5.545	70	50	IKIA	
CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=P)OC(C)C	64859161	CVQYJERHGRFFIU-JPXDXFKVSA-N	426.578	5.046	70	50	IKIA	in-vitro
COc1ccc(C(=O)COc2ccc3occ(-c4ccc(OC)c(OC)c4)c3c2)cc1OC	217736949	GJVQIPVIQIKSQE-UHFFFAOYSA-N	448.471	5.396	70	50	IKIA	biogenic
Cl[Si](c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12	169818297	MYDNUGXCPDHWKF-UHFFFAOYSA-N	445.037	6.352	70	50	IKIA	
Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1	218567484	DVXQKLKKEXAAOH-NRFANRHFSA-N	435.959	5.361	70	50	IKIA	
c1cc[n+]([B-]23C[C@@H]4CC(C[C@H](C4)C2)[C@H]3C[C@@H]2C3C[C@@H]4C[C@H](C3)C[B-]2([n+]2ccccc2)C4)cc1	229981775	FMAZMSKWQWTKNA-VVQNTITNSA-N	438.277	5.799	70	50	IKIA	
CCCCCCCCCCCCCCCCNC(=O)c1ccc(S(=O)(=O)F)cc1	101017728	KEDFNFHOXMCXOJ-UHFFFAOYSA-N	427.626	6.556	70	50	IKIA	
CCCC[Sn](CCCC)(CCCC)OS(=O)(=O)C(F)(F)F	169743370	LIQOILBASIAIQC-UHFFFAOYSA-M	439.128	5.198	70	50	IKIA	
CC1=C(OS(=O)(=O)C(F)(F)F)[C@@H]([C@@H](C)C/C=C(/C)O[Si](C)(C)C(C)(C)C)CC1	1501069156	FKJNSDKLLFTGKL-KWSQBHBNSA-N	442.616	6.488	70	50	IKIA	
C[Si](C)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169746952	AKYGPHVLITVSJE-UHFFFAOYSA-N	440.703	6.559	70	50	IKIA	in-vitro
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]23CC=C(OS(=O)(=O)C(F)(F)F)[C@@H]2CC[C@@]13C	169832425	XDTUQVKOROEYCY-IKICRFKJSA-N	440.600	5.727	70	50	IKIA	
COc1ccc(-c2[nH]ncc2C(=O)N[C@H](c2nc3ccccc3n2C(C)C)C(C)C)cc1	218166703	JDGVKQZSXASLAY-QFIPXVFZSA-N	431.540	5.143	70	50	IKIA	
CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1	101015908	NGLBWPVFGDFIQV-UHFFFAOYSA-N	428.654	7.985	70	50	IKIA	
Clc1c(Cl)c(Cl)c([SiH](c2ccccc2)c2ccccc2)c(Cl)c1Cl	169816623	RWTCQQKCMNWWEW-UHFFFAOYSA-N	432.637	5.202	70	50	IKIA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1C(=O)O	100858201	OBCPNXNWOHAEJT-UHFFFAOYSA-N	444.609	6.903	70	50	IKIA	
CC(C)(C)C1=NC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=S)S1	334157799	WIXZPORTMGWAEL-UHFFFAOYSA-N	433.582	5.629	70	50	IKIA	
CCCC[B-]1(CCCC)N(C2CCCCC2)C(NC2CCCCC2)=Nc2nccc[n+]21	195752786	NLJSLAGWRZFURT-UHFFFAOYSA-N	425.474	5.818	70	50	IKIA	
CCCCCCCCCCCC[C@@H](CCCCCCCCCC)C[Si](C)(C)Cl	207102909	DLUMFOXYHCHYBX-AREMUKBSSA-N	431.265	10.888	70	50	IKIA