smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc(Cc2nc3cc4c(cc3[nH]2)OCCO4)cc(S(=O)(=O)Cl)c1OC	586924730	HTUCYVWCPLEFES-UHFFFAOYSA-N	424.862	2.870	70	1	HFIF	
N#Cc1nc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)[nH]c2nc1C#N	586927561	ZZOHNNKEOBAQAN-UHFFFAOYSA-N	413.633	2.998	70	1	HFIF	
[N-]=[N+]=C1C=C(S(=O)(=O)Cl)c2ccccc2[C@]12c1ccsc1CCN2C(N)=O	962715439	RTUYDBFPVBOLBZ-KRWDZBQOSA-N	420.903	2.522	70	1	HFIF	
CCc1ccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1S(=O)(=O)Cl	586926824	GCYXZYCEBZHRKY-UHFFFAOYSA-N	400.865	2.967	70	1	HFIF	
C[C@@H](C(=O)NCCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	14211059	QOASOIHGMRTDAE-CYBMUJFWSA-N	408.442	2.621	70	1	HFIF	
N=c1[nH]cc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)nc-2[nH]1	586927455	YZPQZDHVMKKZSP-UHFFFAOYSA-N	423.079	2.727	70	1	HFIF	
Cc1cc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)ccc1S(=O)(=O)Cl	586927758	JZFIKKHLEFKLMJ-UHFFFAOYSA-N	413.908	2.716	70	1	HFIF	
CC[C@]1(C)C(=O)N(C2CCN(C(=O)CCl)CC2)N=C1c1ccc(OC)c(OC)c1	113270827	YKMCRNGFWIRSNC-NRFANRHFSA-N	421.925	2.896	70	1	HFIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1Cl	586928982	NYEOQIORCQUGER-UHFFFAOYSA-N	420.299	2.767	70	1	HFIF	
N[C@@H](CC(=O)N1CC(=O)Nc2cc(F)ccc2C1)[C@H]1CCc2cc(F)c(F)cc21	218065091	HAYZVQTVIDVNHD-KSSFIOAISA-N	403.404	2.832	70	1	HFIF	
COc1cc(Cc2nc3c(Cl)ncnc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925118	LYHUBSIYTQTXQL-UHFFFAOYSA-N	403.247	2.542	70	1	HFIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cccc(C(N)=O)c2[nH]1	586925319	OKLBVGOQLDTGBL-UHFFFAOYSA-N	400.243	2.918	70	1	HFIF	
Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1Cl	586929162	QPAURHPGBSFXNF-UHFFFAOYSA-N	420.299	2.767	70	1	HFIF	
Cc1cc(C)nc(N[C@@H]2CCCN(C(=O)c3cc(F)ccc3-n3nccn3)[C@H]2C)n1	218398849	JHHWRJBYPVNAOM-MAUKXSAKSA-N	409.469	2.918	70	1	HFIF	
CN1C(=O)C[C@H]2CN[C@]3(CCOc4ccc(S(=O)(=O)Cl)cc43)c3cccc1c32	963014718	AAFSZPUPCPGRRS-FKIZINRSSA-N	418.902	2.694	70	1	HFIF	
CN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1OS(=O)(=O)C(F)(F)F	73312787	GFUKDNYOSHKBPG-UHFFFAOYSA-N	421.393	2.731	70	1	HFIF	
CC(C)(C)OC(=O)NCc1ccc(NC(=O)CCc2cccc3c2B(O)OC3)cc1	205522874	PRUCBYHXIGYNLK-UHFFFAOYSA-N	410.279	2.500	70	1	HFIF	
CN(C)S(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2c1	587180428	IVEOZPKXCQLLKA-UHFFFAOYSA-N	417.871	2.792	70	1	HFIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)F)nc1	587895239	MWDYGRYKGQYWRR-UHFFFAOYSA-N	401.246	2.757	70	1	HFIF	
COc1cc(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924843	JYCJCLFGQHWECF-UHFFFAOYSA-N	422.850	2.680	70	1	HFIF	
COC(=O)c1cccc2nc(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)[nH]c12	586924327	AUNAILOWSMOUEY-UHFFFAOYSA-N	424.862	2.885	70	1	HFIF	
O=C(c1ccc(S(=O)(=O)F)cc1)c1c(CO)oc2cc(Br)cnc12	587276950	XNXYEQXBPPFEBR-UHFFFAOYSA-N	414.208	2.972	70	1	HFIF	
COc1cc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925413	PFEFZHQMHLOWEI-UHFFFAOYSA-N	416.846	2.842	70	1	HFIF	
CN1C(=O)C[C@@H]2CN[C@@]3(CCOc4ccc(S(=O)(=O)Cl)cc43)c3cccc1c32	963014725	AAFSZPUPCPGRRS-ODXCJYRJSA-N	418.902	2.694	70	1	HFIF	
CC(=O)Oc1ccc([C@]2(C)NCCc3nc4ccccn4c32)cc1S(=O)(=O)Cl	962979734	ADZMXNAIKKHGLQ-IBGZPJMESA-N	419.890	2.596	70	1	HFIF	
CN(C)S(=O)(=O)c1cccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12	587180875	OZMNXZKOLDCUCI-UHFFFAOYSA-N	417.871	2.792	70	1	HFIF	
CC(C)S(=O)(=O)/N=C(\O)[C@H](C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	44069977	PDMWUQQKTVNZLC-SECBINFHSA-N	403.400	2.713	70	1	HFIF	
COc1cc(Cc2nc3ccc([C@H](N)N=O)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925567	SUQNGIXQOWTSKM-QGZVFWFLSA-N	424.866	2.822	70	1	HFIF	
COC(=O)c1ccc2nc(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)[nH]c2c1	586924839	JVAQXQOPNGIHJX-UHFFFAOYSA-N	424.862	2.885	70	1	HFIF	
Cc1cc(C)nc(N[C@@H]2CCCN(C(=O)c3c(F)cccc3-n3nccn3)[C@H]2C)n1	218398738	HKZPAQNNMSEXPQ-DOTOQJQBSA-N	409.469	2.918	70	1	HFIF	
COc1cc(Cc2nc3ccc(CCO)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924359	CKTATJYHFXXTGE-UHFFFAOYSA-N	410.879	2.633	70	1	HFIF	
CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccc(F)cc21	218043632	GWDULQIZASXREQ-KXBFYZLASA-N	417.431	2.856	70	1	HFIF	
COc1cc(Cc2nc3cc4c(cc3[nH]2)OCO4)cc(S(=O)(=O)Cl)c1OC	586925568	SVCYMQLIZWGZKG-UHFFFAOYSA-N	410.835	2.827	70	1	HFIF	
COc1cc(Cc2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925565	SUQNGIXQOWTSKM-KRWDZBQOSA-N	424.866	2.822	70	1	HFIF	
COC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1	217029866	YICJBMYJMAZRCL-NVXWUHKLSA-N	421.457	2.521	70	1	HFIF	
COc1cc(Cc2nc3cc4cn[nH]c4cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924302	ADUWAIXQBPOBBO-UHFFFAOYSA-N	406.851	2.975	70	1	HFIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(C(N)=O)cc2[nH]1	586925949	ZIVNMPIMTVWQSZ-UHFFFAOYSA-N	400.243	2.918	70	1	HFIF	
COc1cc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925924	YZEKWCGLQGLBDA-UHFFFAOYSA-N	410.835	2.797	70	1	HFIF	
CCC[C@H](OC(C)=O)C1=C(Br)[C@@](CBr)(OC)OC1=O	33797161	LKKVUJKXQZCICG-UFBFGSQYSA-N	400.063	2.662	70	1	HFIF	biogenic
COc1nnnc2c1sc1nc(OS(=O)(=O)C(F)(F)F)c3c(c12)CCCC3	43606247	MDDDLKXHNHFGIL-UHFFFAOYSA-N	420.394	2.750	70	1	HFIF	
COc1cc(Cc2nc3cccc(C(=O)O)c3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925455	PQOQCUWTXCXMIF-UHFFFAOYSA-N	410.835	2.797	70	1	HFIF	
CN1C(=O)C[C@H]2CN[C@@]3(CCOc4ccc(S(=O)(=O)Cl)cc43)c3cccc1c32	963014729	AAFSZPUPCPGRRS-YUNKPMOVSA-N	418.902	2.694	70	1	HFIF	
CC[C@@]1(C)C(=O)N(C2CCN(C(=O)CCl)CC2)N=C1c1ccc(OC)c(OC)c1	113270825	YKMCRNGFWIRSNC-OAQYLSRUSA-N	421.925	2.896	70	1	HFIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2c(O)nc(S)nc2[nH]1	586928359	YLLBUQJUGGWQSN-UHFFFAOYSA-N	407.260	2.604	70	1	HFIF	
CCC[C@H](OC(C)=O)C1=C(Br)[C@](CBr)(OC)OC1=O	33797163	LKKVUJKXQZCICG-QPUJVOFHSA-N	400.063	2.662	70	1	HFIF	biogenic
Nc1ncnc2[nH]c(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)nc12	586926566	MNHVPMHXNUIRLH-UHFFFAOYSA-N	423.079	2.946	70	1	HFIF	
Cc1cc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)ccc1S(=O)(=O)Cl	586927293	FDNXPVFMAMXJCV-UHFFFAOYSA-N	413.908	2.716	70	1	HFIF	
O=S(=O)(Cl)c1ccc(Br)c(-c2ccc3c(O)nc(O)nc3n2)c1	587562575	GFCMURYKSWDNBF-UHFFFAOYSA-N	416.640	2.793	70	1	HFIF	
Cc1cc2c(cc1O)[C@](C)(c1cc(S(=O)(=O)Cl)ccc1F)N[C@H](C(=O)O)C2	963528920	VBEUNAFIFGVLOS-MAUKXSAKSA-N	413.854	2.630	70	1	HFIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	586925362	OUBOLPWTOWMRSY-UHFFFAOYSA-N	408.654	2.627	70	1	HFIF	
Cc1cc2c(cc1O)[C@@](C)(c1cc(S(=O)(=O)Cl)ccc1F)N[C@H](C(=O)O)C2	963528925	VBEUNAFIFGVLOS-YJBOKZPZSA-N	413.854	2.630	70	1	HFIF	
CC(=O)Oc1ccc([C@@]2(C)NCCc3nc4ccccn4c32)cc1S(=O)(=O)Cl	962979740	ADZMXNAIKKHGLQ-LJQANCHMSA-N	419.890	2.596	70	1	HFIF	
[N-]=[N+]=C1C=C(S(=O)(=O)Cl)c2ccccc2[C@@]12c1ccsc1CCN2C(N)=O	962715451	RTUYDBFPVBOLBZ-QGZVFWFLSA-N	420.903	2.522	70	1	HFIF	
CN1C(=O)C[C@@H]2CN[C@]3(CCOc4ccc(S(=O)(=O)Cl)cc43)c3cccc1c32	963014722	AAFSZPUPCPGRRS-MPBGBICISA-N	418.902	2.694	70	1	HFIF	
CCC[C@@H](OC(C)=O)C1=C(Br)[C@](CBr)(OC)OC1=O	33797164	LKKVUJKXQZCICG-PRHODGIISA-N	400.063	2.662	70	1	HFIF	biogenic
COc1ccc(S(=O)(=O)c2cn(-c3ccc4c(c3)B(O)OC4)c3ccccc23)cc1	198433684	QXIOZJMQVJKYIJ-UHFFFAOYSA-N	419.267	2.690	70	1	HFIF