smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	8681705	JBIWCJUYHHGXTC-ZANMZITMSA-N	444.440	-0.348	30	50	IBEA	biogenic
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	215994232	FLFYCCOCDDFSSO-JLWLAANBSA-N	442.424	-0.595	30	50	IBEA	
COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1	3830453	WYUSVOMTXWRGEK-HBWVYFAYSA-N	427.464	-0.539	30	50	IBEA	fda
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	4215819	OFVLGDICTFRJMM-PMXORCKASA-N	444.440	-0.214	30	50	IBEA	biogenic,in-man
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	227256849	JBIWCJUYHHGXTC-ICIOMLFKSA-N	444.440	-0.348	30	50	IBEA	biogenic
C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O	13493208	GNYCTMYOHGBSBI-SVZOTFJBSA-N	436.509	-0.596	30	50	IBEA	biogenic,in-vitro
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@H]12)c1csc(N)n1	3918086	OITCOWCNESRWSM-GHXIOONMSA-N	429.505	-0.256	30	50	IBEA	in-vitro
O=C(O)CCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	104530508	QMACGMMKGUAJOY-UHFFFAOYSA-N	435.426	-0.459	30	50	IBEA	in-vitro
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	239322021	JBIWCJUYHHGXTC-HDPJUZMGSA-N	444.440	-0.348	30	50	IBEA	biogenic
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]12	239159538	MHIGBKBJSQVXNH-BMWPDRKBSA-N	442.424	-0.438	30	50	IBEA	biogenic
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	85650610	MHIGBKBJSQVXNH-IWVLMIASSA-N	442.424	-0.438	30	50	IBEA	biogenic,world
CCOc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1O	254628837	JNCRHPSBJBTLRV-SCFUHWHPSA-N	446.420	-0.306	30	50	IBEA	
CCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	15722270	XPMYDYSYRCLZEG-ULQDDVLXSA-N	433.557	-0.745	30	50	IBEA	in-vitro
Cn1ccnc1[C@@]1(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)NC(=O)NC1=O	1875328977	VZCCPJFGQGQJFY-GOSISDBHSA-N	445.461	-0.923	30	50	IBEA	
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21	16248871	JBIWCJUYHHGXTC-NYGPLGGXSA-N	444.440	-0.348	30	50	IBEA	biogenic
CCOc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O	254628831	JNCRHPSBJBTLRV-LJGDNWOOSA-N	446.420	-0.306	30	50	IBEA	
Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)CC#N)cc3)cnc21	225606496	GAIQFWOTTPOLHC-UHFFFAOYSA-N	435.443	-0.280	30	50	IBEA	
CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1	253496357	STHKNNLRWCJMPL-AKQAHRFJSA-N	444.452	-0.762	30	50	IBEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	239173596	OFVLGDICTFRJMM-LPNAGEDFSA-N	444.440	-0.214	30	50	IBEA	biogenic,world
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2C[C@@H](O)CO	5358164	JCNFZFRQPJRPPK-FISSAEAXSA-N	437.254	-0.015	30	50	IBEA	biogenic
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1\C(=O)Nc3ccc(Br)cc31)n2CCO	5318016	MNQCDUUSRYECSE-UHFFFAOYSA-N	448.237	-0.054	30	50	IBEA	
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21	16248873	JBIWCJUYHHGXTC-HKRBQSTLSA-N	444.440	-0.348	30	50	IBEA	biogenic
CS(=O)(=O)OCCOCCOCCOCCOCCOCCOS(C)(=O)=O	106694151	JOECUAAPEWVDEO-UHFFFAOYSA-N	438.517	-0.978	30	50	IBEA	
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	100302137	SGKRLCUYIXIAHR-AKNGSSGZSA-N	444.440	-0.504	30	50	IBEA	biogenic,in-vitro
C#CCCC1(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N=N1	2325900044	IVOXKYGTUFGARW-NSHDSACASA-N	432.462	-0.035	30	50	IBEA	
CCOc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1O	254628835	JNCRHPSBJBTLRV-OYUZRVEBSA-N	446.420	-0.306	30	50	IBEA	
Cn1ccnc1[C@]1(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)NC(=O)NC1=O	1875328978	VZCCPJFGQGQJFY-SFHVURJKSA-N	445.461	-0.923	30	50	IBEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	84441937	OFVLGDICTFRJMM-WESIUVDSSA-N	444.440	-0.214	30	50	IBEA	biogenic,fda
N#CC1(C#N)[C@H]2C=C[C@]([C@@H](O)C(=O)[C@]34C=C[C@@H](O3)C(C#N)(C#N)C4(C#N)C#N)(O2)C1(C#N)C#N	254514815	YCWDZUNUIWSRJP-UPJUCJKNSA-N	448.358	-0.535	30	50	IBEA	
C#CCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	585672535	WVFFBCAEFRYUEY-UHFFFAOYSA-N	445.465	-0.284	30	50	IBEA	
CCOc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1O	254628833	JNCRHPSBJBTLRV-MJXUCMMTSA-N	446.420	-0.306	30	50	IBEA	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	199057634	NWXMGUDVXFXRIG-KXHVZFICSA-N	444.440	-0.371	30	50	IBEA	
C[C@H]1[C@H](/N=C(O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	12503091	WZPBZJONDBGPKJ-IYZXUIDESA-N	435.440	-0.332	30	50	IBEA	in-man,metabolite
Cc1cn(-c2ccc(C#N)cn2)[nH]c1=NC(=O)C(=O)N1CCC(c2n[nH]c(CN)n2)CC1	1875352685	AAFKPMWRFVTAJR-UHFFFAOYSA-N	434.464	-0.209	30	50	IBEA	
O=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	76945263	VHYRLCJMMJQUBY-CYBMUJFWSA-N	436.398	-0.088	30	50	IBEA	in-vitro
COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(C(=O)O)c1OC	252678619	GJNLUEQYOLTEMB-UHFFFAOYSA-N	446.420	-0.413	30	50	IBEA	
C#CCOCCOCCOCCOCCS(=O)(=O)CCOCCOCCOC	575432223	RZOCFVBQMWCPJD-UHFFFAOYSA-N	426.528	-0.220	30	50	IBEA	
N#CC1(C#N)[C@H]2C=C[C@]([C@H](O)C(=O)[C@]34C=C[C@@H](O3)C(C#N)(C#N)C4(C#N)C#N)(O2)C1(C#N)C#N	217345360	YCWDZUNUIWSRJP-JTPXLQNUSA-N	448.358	-0.535	30	50	IBEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2C[C@H](O)CO	5358160	JCNFZFRQPJRPPK-OUYADRIKSA-N	437.254	-0.015	30	50	IBEA	biogenic
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	4807269	OFVLGDICTFRJMM-IRJIAJLHSA-N	444.440	-0.214	30	50	IBEA	in-vitro
O=C(CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	100008530	OPGNUERFYQLUNP-UHFFFAOYSA-N	444.393	-0.969	30	50	IBEA	in-vitro
C#CCCC1(CCNC(=O)[C@@H](C)NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)N=N1	2325900043	IVOXKYGTUFGARW-LLVKDONJSA-N	432.462	-0.035	30	50	IBEA	
O=C(CS)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS	4706570	RUDUCNPHDIMQCY-UHFFFAOYSA-N	432.563	-0.135	30	50	IBEA	in-vitro
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12	199362416	NWXMGUDVXFXRIG-INTQRVTCSA-N	444.440	-0.371	30	50	IBEA	
O=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	2516006	VHYRLCJMMJQUBY-ZDUSSCGKSA-N	436.398	-0.088	30	50	IBEA	in-vitro
CN(C)c1ccc(/C=N/Nc2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1	253496358	STHKNNLRWCJMPL-ZJLCOFGPSA-N	444.452	-0.762	30	50	IBEA	
C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	199797578	FLFYCCOCDDFSSO-IWVLMIASSA-N	442.424	-0.595	30	50	IBEA	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO/C(N)=N/O)CS[C@@H]12)c1ccco1	169748318	PBWFOHUBLCXQGP-IHRZXMQVSA-N	439.406	-0.911	30	50	IBEA	
CNC(=O)c1cn(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)nn1	1875350147	CKQRBMCCRCASJV-UHFFFAOYSA-N	427.240	-0.223	30	50	IBEA	
C#CCNC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	19800807	NLVPOGMMACGFEW-NQNKBUKLSA-N	428.394	-0.998	30	50	IBEA	
O=S(=O)(NCCO)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCO)ccc1-2	1956085	ZQCXIUDJHILNAK-UHFFFAOYSA-N	441.487	-0.565	30	50	IBEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@]3(F)C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12	13736651	IVKLAIFRVOXISN-ZOXAZNRXSA-N	432.404	-0.414	30	50	IBEA	
C=CCn1c(SCc2nc(N)nc(N3CCOCC3)n2)nc2c1c(=O)n(C)c(=O)n2C	8846335	YBKOPBFYDARGBZ-UHFFFAOYSA-N	445.509	-0.484	30	50	IBEA	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	198562282	NWXMGUDVXFXRIG-RUTVZWRASA-N	444.440	-0.371	30	50	IBEA	
C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	169296007	MHIGBKBJSQVXNH-HWLDRHTQSA-N	442.424	-0.438	30	50	IBEA	biogenic
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	198562314	NWXMGUDVXFXRIG-LPNAGEDFSA-N	444.440	-0.371	30	50	IBEA