smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1	113655255	DHIZXRDJXNCTKQ-IBGZPJMESA-N	403.364	2.501	30	30	HFEC	
CCOC(=O)NC(=O)[C@H](C#N)C=NCCNc1ncc(C(F)(F)F)cc1Cl	2265276532	VMUHWEWBBSYXTD-SECBINFHSA-N	405.764	2.649	30	30	HFEC	
O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1N/N=C/c1cccnc1	8616777	FKPONPGYPZEJBL-YBFXNURJSA-N	401.404	2.507	30	30	HFEC	
CCCCCCCC[Sn](OC(C)=O)(OC(C)=O)OC(C)=O	198026457	PXECHWMUNJDBTP-UHFFFAOYSA-K	409.067	2.975	30	30	HFEC	
C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)S	118914538	GLAJUXBOZSWZMM-UGLYAVLUSA-N	412.498	2.739	30	30	HFEC	
CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	2572687	AWNNNGVINLVVRI-IBGZPJMESA-N	422.437	2.911	30	30	HFEC	
CCOC(=O)N1CCC(N/C=C(\C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1	3137792	UNWVSUGBJWIDPR-SFQUDFHCSA-N	414.911	2.755	30	30	HFEC	
Cc1ccc(S(=O)(=O)O[C@@H](CNC(=O)OCc2ccccc2)[C@H]2C=CCO2)cc1	114886586	GIHOYWNIYLZPEJ-UXHICEINSA-N	417.483	2.950	30	30	HFEC	
COC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)OS(=O)(=O)c1ccc(C)cc1	4343980	VCMLJDBTYFLSID-CRAIPNDOSA-N	421.471	2.557	30	30	HFEC	
COc1ccc(CCn2cnc(=O)c(C#N)c2CC=NOCC=CCl)cc1OC	2265276311	QUWAKOJPEBNFPS-UHFFFAOYSA-N	416.865	2.672	30	30	HFEC	
CC(=O)O[C@H]1c2c(S(C)(=O)=O)ccc(Oc3cc(F)cc(C#N)c3)c2[C@@H](O)[C@H]1F	2048484298	FPJCBLJAPFVSIW-QRVBRYPASA-N	423.393	2.882	30	30	HFEC	
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)[C@H]1CCCN(O)C1=O	1857777438	TVFIFFUSHZDTKT-LBPRGKRZSA-N	423.399	2.687	30	30	HFEC	
Cc1ccc(F)c(S(=O)(=O)C(C#N)=NNc2ccc(C(=O)n3ccnc3)cc2)c1	725447052	SZHPKUIROAOMMQ-UHFFFAOYSA-N	411.418	2.742	30	30	HFEC	
CC(=O)O[C@H]1c2c(S(C)(=O)=O)ccc(Oc3cc(F)cc(C#N)c3)c2[C@H](O)[C@H]1F	2048485826	FPJCBLJAPFVSIW-QYZOEREBSA-N	423.393	2.882	30	30	HFEC	
CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C	102323067	GCIKKGSNXSCKCP-PJWJRCBPSA-N	401.547	2.933	30	30	HFEC	
Cc1ccc(S(=O)(=O)/N=C(\O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1	19880012	XQVCNAKOLLVSJF-UHFFFAOYSA-N	405.495	2.945	30	30	HFEC	
COC(=O)c1scc(C#N)c1N/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1	3083077	QKQYLCVDAULOIM-XDHOZWIPSA-N	408.848	2.783	30	30	HFEC	
CC(=N/NCCC#N)/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1	18181817	OAYRFOMGYCSYEK-KCXPRRKVSA-N	422.401	2.625	30	30	HFEC	
C[C@@H]([C@@H](OS(C)(=O)=O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1	82022571	JXMMHWDXGROLEN-OXJNMPFZSA-N	405.516	2.782	30	30	HFEC	
COC(CN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1)OC	33866225	ZYSDBKCIDXDRGY-UHFFFAOYSA-N	403.932	2.516	30	30	HFEC	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12	257387774	BMRZKNPRSPWNNW-ITNQAFBNSA-N	409.530	2.975	30	30	HFEC	biogenic,in-vitro
COC(=O)c1cc(C#N)c(SCC(=O)Nc2ccccc2)nc1C(OC)OC	1031790	LYEQVPSTHLTPAL-UHFFFAOYSA-N	401.444	2.762	30	30	HFEC	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(C)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	32911520	KPNIDZCPPLWNTK-NMFLDQOASA-N	416.514	2.519	30	30	HFEC	
CC(C)(C)OC(=O)N1CCN(c2cc(C#N)cc(B3OC(C)(C)C(C)(C)O3)c2)CC1	201020266	CYKOXCOUYUJHFV-UHFFFAOYSA-N	413.327	2.915	30	30	HFEC	
O=S(=O)(c1ccc(N/C(S)=N\N=C\c2ccccn2)cc1)N1CCCCC1	1048174	VRKITJHLGBFEGG-XSFVSMFZSA-N	403.533	2.988	30	30	HFEC	
N/C(=N\NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1	13110635	VZGIBHYFTFEOPV-UHFFFAOYSA-N	412.315	2.718	30	30	HFEC	
CS(=O)(=O)Nc1ccc(/C(N)=N/OC(=O)Nc2ccc(C(F)(F)F)cc2)cc1	12369933	KBKBOUBSRLAJTQ-UHFFFAOYSA-N	416.381	2.946	30	30	HFEC	
COc1ccc(OC/C(N)=N/OC(=O)CO/N=C(\C)c2ccc(Cl)cc2)cc1	4361811	MSAJXQCFGNTYFO-LPYMAVHISA-N	405.838	2.984	30	30	HFEC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)S	118914537	GLAJUXBOZSWZMM-FGVNNXKRSA-N	412.498	2.739	30	30	HFEC	in-vitro
O=C(ON1CCC[C@H]1C(=O)O[C@H](Br)CBr)c1ccccc1	95883144	AKMPBAGLPBVDJC-RYUDHWBXSA-N	421.085	2.882	30	30	HFEC	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)C/C=C(\C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2265381535	JWMHJIFDEKQJQY-PNVJGMLQSA-N	404.459	2.551	30	30	HFEC	
CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	100053560	JLPZXNCGJDELHT-ZGJYDULXSA-N	417.587	2.648	30	30	HFEC	
Cc1nc(-c2nnn(C)c2CO[C@H]2CCCCO2)ccc1B1OC(C)(C)C(C)(C)O1	2090611700	JZMVPTRBUAZMAC-SFHVURJKSA-N	414.315	2.528	30	30	HFEC	
CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2C(C)C)nc1C(F)(F)F	3129627	FJVAWFTYUOPRTB-UHFFFAOYSA-N	401.370	2.766	30	30	HFEC	
COC(=O)c1scc(S(=O)(=O)C(C)C)c1N/N=C(\C#N)C(=O)c1ccccc1	2148415	TVZIJNOEBATRII-DEDYPNTBSA-N	419.484	2.891	30	30	HFEC	
CC(C)(C)NC[C@@H](O)COc1cccc2[nH]c(C#N)c(I)c12	2559931	JBLUMBNIBNHRSO-SNVBAGLBSA-N	413.259	2.772	30	30	HFEC	in-vitro
CCOC(=O)c1nnn2c1nc(N/N=C/c1ccc3c(c1)OCO3)c1ccccc12	4335067	JMLCSAZFJGNLPM-UFFVCSGVSA-N	404.386	2.629	30	30	HFEC	
C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S	135632420	GLAJUXBOZSWZMM-AUWFFNLJSA-N	412.498	2.739	30	30	HFEC	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2	16918211	VVVBIGJTQWJCHV-PTNUZCQYSA-N	404.503	2.933	30	30	HFEC	
CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(N)CC2)c1C#N	2114745132	KNKHRZYILDZLRE-LJQANCHMSA-N	420.542	2.634	30	30	HFEC	
COC(=O)C(=NNc1cc(C(F)(F)F)ccc1OCC(F)(F)F)C(=O)OC	4390299	AWRCUETVWGBVNT-UHFFFAOYSA-N	402.247	2.760	30	30	HFEC	
O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1	146363174	SULYVXZZUMRQAX-NSHDSACASA-N	408.336	2.822	30	30	HFEC	investigational
N#Cc1ccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	19880307	VZGPYGXFNKCAQB-UHFFFAOYSA-N	410.421	2.873	30	30	HFEC	
CCOc1ncccc1C(=O)N=C1SCCN1C(=O)c1cccnc1OCC	263591973	LQFNVWVDOAMTNQ-UHFFFAOYSA-N	400.460	2.659	30	30	HFEC	
COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)OS(=O)(=O)c1ccc(C)cc1	4343977	VCMLJDBTYFLSID-YJBOKZPZSA-N	421.471	2.557	30	30	HFEC	
O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I	116458556	NSKMCKIZBAXFKE-UHFFFAOYSA-N	424.003	2.697	30	30	HFEC	
CSC(=NC#N)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1	254493244	LXTYZBZIJHFIQV-UHFFFAOYSA-N	418.357	2.844	30	30	HFEC	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](CC(C)C)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12	257387775	BMRZKNPRSPWNNW-ZNMLIKKZSA-N	409.530	2.975	30	30	HFEC	biogenic,in-vitro
COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCC(=O)C=C1c1cccc(OC)c1O	2265351652	FYTWRJQVIMQDIT-DYVFJYSZSA-N	405.447	2.830	30	30	HFEC	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	96030876	ZWEFPCOQVDIOJD-KWHNWZSLSA-N	418.530	2.598	30	30	HFEC	
CN(C)C=NC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1	254402002	HJBPBLPAKJCYOE-UHFFFAOYSA-N	409.851	2.952	30	30	HFEC	
N/C(CCS(=O)(=O)c1ccc(Cl)cc1)=N\OC(=O)c1ccc([N+](=O)[O-])cc1	4389470	KLMCPEWIIJKPTQ-UHFFFAOYSA-N	411.823	2.541	30	30	HFEC	
Cc1nc(-c2nnn(C)c2CO[C@@H]2CCCCO2)ccc1B1OC(C)(C)C(C)(C)O1	2090611699	JZMVPTRBUAZMAC-GOSISDBHSA-N	414.315	2.528	30	30	HFEC	
CCOC(=O)NC(=O)[C@@H](C#N)C=NCCNc1ncc(C(F)(F)F)cc1Cl	2265276533	VMUHWEWBBSYXTD-VIFPVBQESA-N	405.764	2.649	30	30	HFEC	
COC(=O)[C@H](NC(=O)OCc1ccccc1)[C@H](C)OS(=O)(=O)c1ccc(C)cc1	4343979	VCMLJDBTYFLSID-MAUKXSAKSA-N	421.471	2.557	30	30	HFEC	
O=C(ON1CCC[C@H]1C(=O)O[C@@H](Br)CBr)c1ccccc1	95883145	AKMPBAGLPBVDJC-NWDGAFQWSA-N	421.085	2.882	30	30	HFEC	
N/C(=N/OC(=O)Nc1ccccc1)c1cccc(CS(=O)(=O)c2ccccn2)c1	6143246	BRAZBXPMAMJQGT-UHFFFAOYSA-N	410.455	2.925	30	30	HFEC	
C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1	4300668	BPMYITUYCLNKFP-UHFFFAOYSA-N	408.863	2.536	30	30	HFEC	
CCc1c(C#N)c(S[C@H](C(N)=O)c2ccccc2)nc(N2CCC(N)CC2)c1C#N	2114745131	KNKHRZYILDZLRE-IBGZPJMESA-N	420.542	2.634	30	30	HFEC	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)C/C=C(\C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H]12	2265381536	JWMHJIFDEKQJQY-TYBCJNQASA-N	404.459	2.551	30	30	HFEC	
C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccccc1Cl	4300667	AUDJLOGZKLFCIU-UHFFFAOYSA-N	408.863	2.536	30	30	HFEC	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)C/C=C(\C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2265381533	JWMHJIFDEKQJQY-OTPNTASCSA-N	404.459	2.551	30	30	HFEC	
N/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCSCC1	20421161	MSKLFHJWVQACIU-UHFFFAOYSA-N	421.388	2.776	30	30	HFEC	
CCOC(=O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111406945	FUWUVCJRFPBKEF-UHFFFAOYSA-N	413.258	2.627	30	30	HFEC	
CC1=C[C@@H]2/C=C(/C)CC[C@@H](O)[C@@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C	33954896	GCIKKGSNXSCKCP-IJDGJKBTSA-N	401.547	2.933	30	30	HFEC	
CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)c(I)c12	2559952	JBLUMBNIBNHRSO-JTQLQIEISA-N	413.259	2.772	30	30	HFEC	in-vitro
COc1cc(/C=N/N2CC(=O)N(c3ccc(Cl)cc3)CC2=O)cc(OC)c1OC	1036179	TVLNVBSCCLIWGE-LSHDLFTRSA-N	417.849	2.575	30	30	HFEC	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)C/C=C(\C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2265381534	JWMHJIFDEKQJQY-PHEVSCAWSA-N	404.459	2.551	30	30	HFEC	
COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OS(=O)(=O)c1ccc(C)cc1	4343978	VCMLJDBTYFLSID-QAPCUYQASA-N	421.471	2.557	30	30	HFEC	
CS(=O)(=O)Nc1ccc(C(=N)NOC(=O)c2cccc(C(F)(F)F)c2)cc1	3129666	HOTXPEYETWVYNT-UHFFFAOYSA-N	401.366	2.764	30	30	HFEC	
CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(OCCN3CCOCC3)cc2)c1	38647195	RFROWBDDKBXKPH-XBXARRHUSA-N	410.470	2.958	30	30	HFEC	
Cc1ccc(S(=O)(=O)O[C@@H](CNC(=O)OCc2ccccc2)[C@@H]2C=CCO2)cc1	114886590	GIHOYWNIYLZPEJ-PMACEKPBSA-N	417.483	2.950	30	30	HFEC	
N/C(Cn1ccc(C(F)(F)F)n1)=N\OS(=O)(=O)c1cccc(Cl)c1Cl	8618156	YEOVSLWBBIIEBC-UHFFFAOYSA-N	417.196	2.886	30	30	HFEC	
COc1cc(/C=N/n2c(C)nc3c(ncn3-c3ccccc3)c2=O)cc(OC)c1OC	1036214	FMUVGZVAVAUPPO-WYMPLXKRSA-N	419.441	2.799	30	30	HFEC	
CC(=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	96030489	MONKXVNQUJNHLQ-AXIZKAQPSA-N	414.498	2.535	30	30	HFEC	in-vitro
CN(C)C=CC(=O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O	2265278858	HPQDFOKDDROTQS-UHFFFAOYSA-N	407.445	2.504	30	30	HFEC	
C=C1C(=O)O[C@H]2/C(C)=C\[C@@H](OC(C)=O)C/C=C(/C)C[C@@H](OC(=O)/C(C)=C\CO)[C@@H]12	223606742	CELAUZKTQKHNQQ-XLHPJGPPSA-N	404.459	2.553	30	30	HFEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2	22060309	VVVBIGJTQWJCHV-KBXMRQRMSA-N	404.503	2.933	30	30	HFEC	in-vitro
Cc1ccc(S(=O)(=O)O[C@H](CNC(=O)OCc2ccccc2)[C@H]2C=CCO2)cc1	114886588	GIHOYWNIYLZPEJ-WOJBJXKFSA-N	417.483	2.950	30	30	HFEC	
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)[C@@H]1CCCN(O)C1=O	1857777437	TVFIFFUSHZDTKT-GFCCVEGCSA-N	423.399	2.687	30	30	HFEC	
COc1c(Cl)cc(Cl)c(OC)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])o1	4382728	LFUAXBLCUVVLFT-UHFFFAOYSA-N	404.162	2.989	30	30	HFEC	
Cc1ccc(S(=O)(=O)NN=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1	888087192	JTOBBSYXOGLTMQ-UHFFFAOYSA-N	400.309	2.607	30	30	HFEC	
CC(=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	96030490	MONKXVNQUJNHLQ-KJKATSNISA-N	414.498	2.535	30	30	HFEC	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(C)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	32911518	KPNIDZCPPLWNTK-GNSLJVCWSA-N	416.514	2.519	30	30	HFEC	
N/C(CS(=O)(=O)Cc1ccc(F)cc1)=N/OC(=O)c1ccccc1C(F)(F)F	12369675	IYSRFZDYZJLROY-UHFFFAOYSA-N	418.368	2.889	30	30	HFEC	
N/C(COc1cccc(Cl)c1)=N/OC(=O)CCn1cc(C(F)(F)F)ccc1=O	12369929	CSPBUVWPLMIQNC-UHFFFAOYSA-N	417.771	2.805	30	30	HFEC