smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(NC[C@@H]2CCn3ncc(C(N)=O)c3C2)c(C#N)c(=O)n(C)c1=O	275616131	RIPHEXSUKBDBTO-SECBINFHSA-N	357.374	-1.074	30	50	FAEA	
N#Cc1ccc(CBBBBBBBBBBCc2ccc(C#N)cc2)cc1	225012200	YOOXAJCFZDJLLI-UHFFFAOYSA-N	350.486	-3.270	30	50	FAEA	
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257574505	VSJGJMKGNMDJCI-VVTDPMKISA-N	358.343	-1.592	30	50	FAEA	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@]2(CO)O[C@@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	1857787723	LHDWRKICQLTVDL-GHAKCLQISA-N	362.331	-3.590	30	50	FAEA	
CNN=C1c2nn(NC(C)=O)nc2C(=NNC)c2nn(NC(C)=O)nc21	22204401	DEBIRPLQMFKIMZ-UHFFFAOYSA-N	360.342	-2.693	30	50	FAEA	
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@H]21	256007503	VSJGJMKGNMDJCI-ZJWOGGPPSA-N	358.343	-1.592	30	50	FAEA	
COC(=O)[C@H]1C/C(=N\NC(N)=S)[C@@H](C(=O)OC)C/C1=N/NC(N)=S	4577143	VPLWINQTUNZVOF-VAEXWXPMSA-N	374.448	-1.263	30	50	FAEA	
C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@H]21	257574504	VSJGJMKGNMDJCI-PHMBAZGOSA-N	358.343	-1.592	30	50	FAEA	
C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	13527691	PHZOWSSBXJXFOR-PTGZALFTSA-N	359.378	-1.772	30	50	FAEA	endogenous,in-man
C=CCC(=O)N1CCN(C(=O)C23C4C5C2C2C3C4C52C(N)=O)C[C@@H](O)C1	2325878581	VGMHIVMBXJUVSG-NLYLZMEGSA-N	357.410	-1.183	30	50	FAEA	
COC(=O)[C@H]1C/C(=N\NC(N)=S)[C@H](C(=O)OC)C/C1=N/NC(N)=S	37245703	VPLWINQTUNZVOF-PVZJMCILSA-N	374.448	-1.263	30	50	FAEA	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@H](O)C[C@H]21	169663404	LCTYGGXMQYUYHL-CLTNYIICSA-N	374.342	-2.273	30	50	FAEA	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[C@@](O)(C(N)=O)C1	376158789	WYXFSIRNZQJXRN-BMIGLBTASA-N	366.399	-1.326	30	50	FAEA	
O=C[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)O	257373257	SYBQLSSECRIKMJ-IKZZVXMLSA-N	370.263	-5.370	30	50	FAEA	
C#CCOCCOCCOCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	169722719	IXCVCNLRVJBMIS-ZQNQSHIBSA-N	350.364	-2.514	30	50	FAEA	
C=CCC(=O)N1CCN(C(=O)C23C4C5C2C2C3C4C52C(N)=O)C[C@H](O)C1	2325878582	VGMHIVMBXJUVSG-VNTABOLESA-N	357.410	-1.183	30	50	FAEA	
C[C@H](CNC(=O)CCOS(C)(=O)=O)NC(=O)CCOS(C)(=O)=O	100965725	YGRKHDWKPKMRKG-SECBINFHSA-N	374.437	-1.660	30	50	FAEA	
O=C1C(O)=C(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc21	253503742	ZPZGPVPZOQHNJA-XBJBOQPMSA-N	352.295	-1.348	30	50	FAEA	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[C@@](O)(C(N)=O)C1	376158790	WYXFSIRNZQJXRN-BONVTDFDSA-N	366.399	-1.326	30	50	FAEA	
C[C@]12O[C@H]1[C@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	116139657	UBAIOTDKPLIEDD-NTRJNKTHSA-N	362.331	-3.448	30	50	FAEA	biogenic
Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NS(C)(=O)=O	218039708	VMMRRHCIXDDLGU-GWNIPJSYSA-N	366.399	-1.010	30	50	FAEA	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	1857787724	LHDWRKICQLTVDL-TZBHZCHASA-N	362.331	-3.590	30	50	FAEA	
CS(=O)(=O)OCCOCCOCCOCCOS(C)(=O)=O	72399473	GKMDADHKHXRPPF-UHFFFAOYSA-N	350.411	-1.011	30	50	FAEA	in-vitro
C[C@]12O[C@H]1[C@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	1772820241	UBAIOTDKPLIEDD-FGGRBEMVSA-N	362.331	-3.448	30	50	FAEA	
C[C@H]1CN(/C(=N\O)c2nonc2N)C[C@@H](C)N1/C(=N/O)c1nonc1N	18038415	FPFOXRGMPRBVGB-VDYNWVHWSA-N	366.342	-1.017	30	50	FAEA	
COC(=O)[C@H](NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@@H](C)O	290791602	RVUKRMFMBDMTNT-NOZJJQNGSA-N	355.372	-1.125	30	50	FAEA	
C[C@@H]1CN(/C(=N\O)c2nonc2N)C[C@@H](C)N1/C(=N/O)c1nonc1N	16609411	FPFOXRGMPRBVGB-GTAMIUBOSA-N	366.342	-1.017	30	50	FAEA	
C=C1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	56874298	JSKCJJNYSGWZDU-RQJSCMEKSA-N	374.342	-2.319	30	50	FAEA	in-vitro
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[C@](O)(C(N)=O)C1	376158791	WYXFSIRNZQJXRN-MEBBXXQBSA-N	366.399	-1.326	30	50	FAEA	
COC(=O)[C@@H](NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@H](C)O	290791610	RVUKRMFMBDMTNT-ZANVPECISA-N	355.372	-1.125	30	50	FAEA	
C#CCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	238730618	IXCVCNLRVJBMIS-MRLBHPIUSA-N	350.364	-2.514	30	50	FAEA	
CO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O	253613920	ORCCABNBLNFISC-VRGHQRLXSA-N	350.367	-2.600	30	50	FAEA	
COC(=O)[C@@H](NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@@H](C)O	290791604	RVUKRMFMBDMTNT-RNCFNFMXSA-N	355.372	-1.125	30	50	FAEA	
O=C1C(O)=C(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc21	1857524907	ZPZGPVPZOQHNJA-HWCBMGCJSA-N	352.295	-1.348	30	50	FAEA	
C[C@H]1CN(/C(=N\O)c2nonc2N)C[C@H](C)N1/C(=N/O)c1nonc1N	16609419	FPFOXRGMPRBVGB-JQYWNVOPSA-N	366.342	-1.017	30	50	FAEA	
C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257574506	VSJGJMKGNMDJCI-WEMBVLKVSA-N	358.343	-1.592	30	50	FAEA	
O=C(CCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	110715847	OWCYSDGIJAVHFQ-UHFFFAOYSA-N	356.287	-1.002	30	50	FAEA	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1	5327851	XGCUCFKWVIWWNW-CAYGJDLQSA-N	354.355	-1.296	30	50	FAEA	biogenic,in-vitro
O=C[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)O	257373255	SYBQLSSECRIKMJ-CDFJFEPFSA-N	370.263	-5.370	30	50	FAEA	
O=C1C(O)=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc21	253503740	ZPZGPVPZOQHNJA-CRDBMLMKSA-N	352.295	-1.348	30	50	FAEA	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[C@](O)(C(N)=O)C1	376158792	WYXFSIRNZQJXRN-ZUZCIYMTSA-N	366.399	-1.326	30	50	FAEA	
O=C(CCCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	2526328	LCZVQHWMSQLWSC-ZETCQYMHSA-N	360.300	-1.835	30	50	FAEA	in-vitro
CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)OCC	71788344	IYXATRBAHYMOQL-UWVGGRQHSA-N	363.436	-1.249	30	50	FAEA	
CC1(C)O[C@@H]2[C@H](COS(C)(=O)=O)O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1	2802438	WHZZSEDRSUGQAL-JZKKDOLYSA-N	363.348	-1.675	30	50	FAEA	
O=C[C@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)C(=O)O	257373256	SYBQLSSECRIKMJ-GZFFCUKESA-N	370.263	-5.370	30	50	FAEA	
Cn1c(NC[C@H]2CCn3ncc(C(N)=O)c3C2)c(C#N)c(=O)n(C)c1=O	275616134	RIPHEXSUKBDBTO-VIFPVBQESA-N	357.374	-1.074	30	50	FAEA	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O	4098354	HEYZWPRKKUGDCR-QBXMEVCASA-N	374.342	-2.477	30	50	FAEA	biogenic,in-vitro
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4098340	DUAGQYUORDTXOR-GPQRQXLASA-N	356.327	-1.672	30	50	FAEA	biogenic,in-vitro
COC(=O)[C@@H]1C/C(=N\NC(N)=S)[C@H](C(=O)OC)C/C1=N/NC(N)=S	4577137	VPLWINQTUNZVOF-DTOJKCMVSA-N	374.448	-1.263	30	50	FAEA	
CC1(C)O[C@@H]2[C@@H](n3ncc(=O)[nH]c3=O)O[C@@H](COS(C)(=O)=O)[C@H]2O1	9206148	WHZZSEDRSUGQAL-NORCUCSASA-N	363.348	-1.675	30	50	FAEA	
C=CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4097583	PHZOWSSBXJXFOR-GLVDENFASA-N	359.378	-1.772	30	50	FAEA	biogenic,in-vitro
O=C[C@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C(=O)O	257373258	SYBQLSSECRIKMJ-JHJSNYCVSA-N	370.263	-5.370	30	50	FAEA	
CC1(C)O[C@@H]2[C@H](COS(C)(=O)=O)O[C@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1	9206150	WHZZSEDRSUGQAL-ZQNVIIHSSA-N	363.348	-1.675	30	50	FAEA	
COC(=O)[C@H](NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@H](C)O	290791605	RVUKRMFMBDMTNT-TVQRCGJNSA-N	355.372	-1.125	30	50	FAEA	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	1857787725	LHDWRKICQLTVDL-YWEIVTIBSA-N	362.331	-3.590	30	50	FAEA	
O=C1C(O)=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc21	252431044	ZPZGPVPZOQHNJA-OIYUBTCPSA-N	352.295	-1.348	30	50	FAEA	
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O	253613919	ORCCABNBLNFISC-PQFOHKHZSA-N	350.367	-2.600	30	50	FAEA	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	1857787722	LHDWRKICQLTVDL-AZBXCOKSSA-N	362.331	-3.590	30	50	FAEA	
C=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O	68590454	HEYZWPRKKUGDCR-KCSDBUJTSA-N	374.342	-2.477	30	50	FAEA	in-vitro
O=C(CCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	97950149	KMEJZQCDHANYJV-UHFFFAOYSA-N	354.315	-1.058	30	50	FAEA	in-vitro
COC(=O)[C@H]1C/C(=N/NC(N)=S)[C@H](C(=O)OC)C/C1=N\NC(N)=S	37245700	VPLWINQTUNZVOF-MJRPMTOGSA-N	374.448	-1.263	30	50	FAEA	
C#CCOCCOCCOCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	238730617	IXCVCNLRVJBMIS-AICCOOGYSA-N	350.364	-2.514	30	50	FAEA	
C[C@@H](CNC(=O)CCOS(C)(=O)=O)NC(=O)CCOS(C)(=O)=O	100965722	YGRKHDWKPKMRKG-VIFPVBQESA-N	374.437	-1.660	30	50	FAEA	
C=C(Cl)CN1CC(O)(CNC(=O)CN2CCS(=O)(=O)CC2)C1	2325867344	SMOBSVPEABAHLQ-UHFFFAOYSA-N	351.856	-1.368	30	50	FAEA	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21	5157983	VSJGJMKGNMDJCI-ZASXJUAOSA-N	358.343	-1.592	30	50	FAEA	biogenic,in-vitro
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H](O)C[C@H]21	59588749	LCTYGGXMQYUYHL-NDMWWPDESA-N	374.342	-2.273	30	50	FAEA	biogenic,in-vitro
O=C(CCCN1C(=O)C=CC1=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	76945287	LCZVQHWMSQLWSC-SSDOTTSWSA-N	360.300	-1.835	30	50	FAEA	in-vitro
O=C[C@H](O)[C@@H](O)[C@H](S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	31543379	VMEDEPBFFWJMMG-WELRSGGNSA-N	358.365	-4.838	30	50	FAEA	in-vitro
CC1(C)O[C@H]2[C@H](O1)[C@H](COS(C)(=O)=O)O[C@H]2n1ncc(=O)[nH]c1=O	9206149	WHZZSEDRSUGQAL-QRYDPKPESA-N	363.348	-1.675	30	50	FAEA	
C#CCOCCOCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	169722723	IXCVCNLRVJBMIS-QMIVOQANSA-N	350.364	-2.514	30	50	FAEA