smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CS(=O)(=O)SCCNC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	44608392	UHSWDDMEGXWJSC-QMGXLNLGSA-N	360.410	-3.222	50	40	FAGB	in-vitro
O=C1N=c2ccccc2=C1NNC(=O)C(=O)Nc1ccccc1C(=O)O	32117032	GNXBJZXPSHXZDQ-UHFFFAOYSA-N	352.306	-1.088	50	40	FAGB	
O=c1cc(CCl)n2cnc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	5765611	XIYCPUVFSMVMDO-OAIMEQBNSA-N	367.749	-1.211	50	40	FAGB	
C[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)NN	4963549	AHQSPWRFRHJCRY-ZMLRMANQSA-N	354.363	-1.871	50	40	FAGB	
O=C(N/N=C/c1ccc(Cl)cc1Cl)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	6511369	PNMOFXNCLRIVGK-CMGBDPMUSA-N	367.185	-1.121	50	40	FAGB	
O=c1cc(CCl)n2cnc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	5765615	XIYCPUVFSMVMDO-UNFSQXGDSA-N	367.749	-1.211	50	40	FAGB	
CCC(=O)NNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C	6148997	QGHRGGURJZPKQX-UHFFFAOYSA-N	354.392	-1.380	50	40	FAGB	
CS(=O)(=O)SCCNC(=O)N[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	44135845	UHSWDDMEGXWJSC-OAHBRNHXSA-N	360.410	-3.222	50	40	FAGB	in-vitro
C[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)NN	1698129	AHQSPWRFRHJCRY-ADEWGFFLSA-N	354.363	-1.871	50	40	FAGB	
O=C(NN[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)Nc1ccccc1O	9033373	RMCUFUHELAXEPG-QEGBUVANSA-N	357.319	-3.249	50	40	FAGB	biogenic
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H]2C=C[C@@H]1[C@H]1[C@H](C(=O)NN)[C@H](C(=O)NN)[C@@H]12	104114513	OFPVVDJYHKZNSP-IYDDCBTQSA-N	366.374	-2.161	50	40	FAGB	
CC(=O)NN(C(N)=O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	1445930	FFIAURXRFQYWEN-UHFFFAOYSA-N	366.382	-1.519	50	40	FAGB	
COCCNC(=S)NNC(=O)C(=O)NNC(=S)NCCOC	9465521	MRSIPJGDYBDQPL-UHFFFAOYSA-N	352.442	-2.730	50	40	FAGB	
NNC(=O)CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1	1443448	NWGBMYKWSMXEIT-UHFFFAOYSA-N	355.424	-1.373	50	40	FAGB	
CN(C)NC(=O)NP(=O)(NC(=O)NN(C)C)NC(=O)NN(C)C	104080871	KWEZFEBCUICRCK-UHFFFAOYSA-N	353.324	-1.578	50	40	FAGB	
COCCNC(=O)C(=O)N/N=C(\C)CC(=O)NCCCN1CCOCC1	4857487	LKGZUEFLTZNFRE-CPNJWEJPSA-N	371.438	-1.530	50	40	FAGB	
CC(C)C(=O)NNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C	35312966	ORNQPOQBTYPVDP-UHFFFAOYSA-N	368.419	-1.134	50	40	FAGB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)N/N=C/c1ccc(O)cc1O	8925996	SGIXJPDUDGQWAG-YAXRCOADSA-N	358.314	-1.015	50	40	FAGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CN(C)C(N)=O)cc1	15709772	OLUSBOZPMPHMBS-UHFFFAOYSA-N	371.419	-1.227	50	40	FAGB	
C[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)NN	4963545	AHQSPWRFRHJCRY-DLOVCJGASA-N	354.363	-1.871	50	40	FAGB	
O=c1ccn([C@@H]2O[C@H](CI)[C@H](O)[C@@H]2O)c(=O)[nH]1	105458277	NEMNIUYGXIQPPK-YDKYIBAVSA-N	354.100	-1.409	50	40	FAGB	
CC(=O)N(CN(CN(CN(C(C)=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	104804625	ZOHPRVDWNVEFOA-UHFFFAOYSA-N	368.219	-2.073	50	40	FAGB	
O=C(N/N=C/c1ccc(Cl)cc1Cl)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	6511367	PNMOFXNCLRIVGK-IEMLWKNKSA-N	367.185	-1.121	50	40	FAGB	
CCOc1cc(/C=N/NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)ccc1O	4829293	CZCGLIDYPSEJQN-JCOZHFDQSA-N	358.347	-2.323	50	40	FAGB	
C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)C(=O)NC1CC1	32748231	FYKIHDJTNLSDLQ-MRVPVSSYSA-N	372.378	-1.082	50	40	FAGB	
C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)C(=O)NC1CC1	10215470	FYKIHDJTNLSDLQ-QMMMGPOBSA-N	372.378	-1.082	50	40	FAGB	
O=C(N/N=C\c1ccc(Cl)cc1Cl)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5330009	PNMOFXNCLRIVGK-ZDTSWDCKSA-N	367.185	-1.121	50	40	FAGB	
NNC(=O)C(=O)NN=C(C(Cl)(Cl)CO)C(Cl)(Cl)CO	1626264	DDUWTKRLMMNJMC-UHFFFAOYSA-N	355.993	-1.219	50	40	FAGB	
COC(=O)[C@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@@H]2[C@H](C(=O)NN)[C@@H]1C(=O)NN	5759769	OFPVVDJYHKZNSP-CDUXTVBPSA-N	366.374	-2.161	50	40	FAGB	
NCC(=O)NCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	95871162	RFHRROPVDFYMNU-WDSKDSINSA-N	354.410	-2.576	50	40	FAGB	
CCn1c(SCC(=O)NNC(C)=O)nc2c1c(=O)n(C)c(=O)n2C	6198412	OZNDZIUJDOWTAH-UHFFFAOYSA-N	354.392	-1.287	50	40	FAGB	
O=C(N/N=C\c1ccc(Cl)cc1Cl)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104166026	PNMOFXNCLRIVGK-JNFICDMRSA-N	367.185	-1.121	50	40	FAGB	
O=C(CSC(=S)N1CCCC1)NNC=C1C(=O)NC(=O)NC1=O	9165097	AVRLGKWZRKNREI-UHFFFAOYSA-N	357.417	-1.029	50	40	FAGB	
N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O	4537245	KDJVKDYFFTWHBO-WDSKDSINSA-N	354.410	-2.576	50	40	FAGB	in-vitro
COc1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-]	1806081	FZFDOJVHXZGVJD-PJQLUOCWSA-N	363.290	-1.063	50	40	FAGB	
COc1cc(/C=N/NC(=O)N[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O	12653494	AEGXMLRTBQQNMK-FASULLFSSA-N	371.346	-2.166	50	40	FAGB	biogenic
N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O	13508230	KDJVKDYFFTWHBO-OLQVQODUSA-N	354.410	-2.576	50	40	FAGB	in-vitro
COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]3[C@H](C(=O)NN)[C@H](C(=O)NN)[C@@H]32)[C@H]1C(=O)OC	104114507	OFPVVDJYHKZNSP-TYMLGRTHSA-N	366.374	-2.161	50	40	FAGB	
Cc1ccc(CC(=O)NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	89632191	YGBMVABZLOORIH-UHFFFAOYSA-N	366.399	-1.055	50	40	FAGB	
CS(=O)(=O)SCCNC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	44960196	UHSWDDMEGXWJSC-ZTKNNBQKSA-N	360.410	-3.222	50	40	FAGB	in-vitro
CC1=C(C(=O)NNC(=O)CC#N)CC(C(=O)NNC(=O)CC#N)=C(C)N1	73406033	RYCIQYWWYYMJBA-UHFFFAOYSA-N	359.346	-1.350	50	40	FAGB	
CCOc1cc(/C=N/NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O	4829295	CZCGLIDYPSEJQN-DGJZTZKPSA-N	358.347	-2.323	50	40	FAGB	
CCOc1cc(/C=N\NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)ccc1O	104166017	CZCGLIDYPSEJQN-UPGJRQAWSA-N	358.347	-2.323	50	40	FAGB	
CCOc1cc(/C=N\NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)ccc1O	104166009	CZCGLIDYPSEJQN-JQXNQRQTSA-N	358.347	-2.323	50	40	FAGB	
Cn1c(=O)c2c(nc(Br)n2C/C=N/NC(N)=O)n(C)c1=O	4094919	HPZPMCIMOGPNHH-QLKAYGNNSA-N	358.156	-1.150	50	40	FAGB	
C[C@@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	6031158	QCCRICPXIMDIGF-FHZCTKOVSA-N	360.359	-1.981	50	40	FAGB	biogenic,in-vitro
CC1=C(C(=O)NNC(=O)C(N)=O)CC(C(=O)NNC(=O)C(N)=O)=C(C)N1	73406697	JCIZQUPIWRPYJT-UHFFFAOYSA-N	367.322	-4.207	50	40	FAGB	
Cc1c(C(=O)C/C(=N\NC(=O)CC#N)C(N)=O)[n+]([O-])c2ccccc2[n+]1[O-]	17197209	OWGCJBVZAVSDNV-VXLYETTFSA-N	370.325	-1.141	50	40	FAGB	
Cc1c(C(=O)C/C(=N/NC(=O)CC#N)C(N)=O)[n+]([O-])c2ccccc2[n+]1[O-]	102920645	OWGCJBVZAVSDNV-GRSHGNNSSA-N	370.325	-1.141	50	40	FAGB	
CC(=O)O[C@@]12O[C@]1(O)[C@H](n1cnc3c(N)nc(F)nc31)O[C@@]21OOC1=O	584578434	SUDIPMQZEXEFOV-KPQFEUGASA-N	369.221	-1.761	50	40	FAGB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)N/N=C1/C(=O)Nc2ccccc21	13204551	JOUZKZIYGNVNHG-UHFFFAOYSA-N	367.325	-1.104	50	40	FAGB	
N#C/C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=C(/C=C\C(=O)O)CC(=O)O	85587823	LABCALMTQNDOAI-LYMPWLCHSA-N	359.287	-2.304	50	40	FAGB	
O=c1cc(CCl)nc2c3ncn([C@H]4O[C@@H](CO)[C@@H](O)[C@@H]4O)c3ncn12	5765629	AXAVRSDPVBOGEH-KQZIVJHOSA-N	367.749	-1.211	50	40	FAGB	
O=c1cc(CCl)nc2c3ncn([C@@H]4O[C@@H](CO)[C@@H](O)[C@H]4O)c3ncn12	5765628	AXAVRSDPVBOGEH-OAIMEQBNSA-N	367.749	-1.211	50	40	FAGB	
O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)NNC(=O)c1nc[nH]n1	34896308	MKKCXTSNJZYETH-UHFFFAOYSA-N	363.323	-1.970	50	40	FAGB	
N[C@H](CSSC[C@@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O	4537257	KDJVKDYFFTWHBO-PHDIDXHHSA-N	354.410	-2.576	50	40	FAGB	in-vitro
O=c1cc(CCl)nc2c3ncn([C@H]4O[C@@H](CO)[C@@H](O)[C@H]4O)c3ncn12	5765625	AXAVRSDPVBOGEH-ZURSNBDQSA-N	367.749	-1.211	50	40	FAGB	
O=c1cc(CCl)n2cnc3c(ncn3[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	5765609	XIYCPUVFSMVMDO-ZURSNBDQSA-N	367.749	-1.211	50	40	FAGB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@H](O)CCl)n(C)c1=O	2559154	PYXQPLWHEJDRCL-SECBINFHSA-N	357.798	-1.130	50	40	FAGB	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)c2ccccc2)n(C)c1=O	6315447	ZKIIEWLAQNGGPU-UHFFFAOYSA-N	356.342	-1.105	50	40	FAGB	
CS(=O)(=O)SCCNC(=O)N[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	44135848	UHSWDDMEGXWJSC-VCQFTWBDSA-N	360.410	-3.222	50	40	FAGB	in-vitro
N#C/C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=C(\C=C\C(=O)O)CC(=O)O	38212398	LABCALMTQNDOAI-FAXNABBESA-N	359.287	-2.304	50	40	FAGB	in-man
O=c1ccn([C@@H]2O[C@H](CI)[C@H](O)[C@H]2O)c(=O)[nH]1	59065031	NEMNIUYGXIQPPK-PXBUCIJWSA-N	354.100	-1.409	50	40	FAGB	in-vitro,metabolite
CCOc1cc(/C=N/NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O	4829294	CZCGLIDYPSEJQN-LYFLRWJLSA-N	358.347	-2.323	50	40	FAGB	
O=c1cc(CCl)nc2c3ncn([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H]4O)c3ncn12	5765631	AXAVRSDPVBOGEH-UNFSQXGDSA-N	367.749	-1.211	50	40	FAGB	
N#C/C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=C(/C=C/C(=O)O)CC(=O)O	33953376	LABCALMTQNDOAI-UQFXKVDZSA-N	359.287	-2.304	50	40	FAGB	
COC(=O)[C@H]1[C@@H]2C=C[C@@H]([C@H]3[C@H](C(=O)NN)[C@H](C(=O)NN)[C@@H]32)[C@H]1C(=O)OC	5759768	OFPVVDJYHKZNSP-KXQCZCDSSA-N	366.374	-2.161	50	40	FAGB	
N#C/C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=C(\C=C/C(=O)O)CC(=O)O	5463782	LABCALMTQNDOAI-KKTXJCLMSA-N	359.287	-2.304	50	40	FAGB	
COCCn1nc(C(=O)NNC(=O)C(=O)NCc2ccco2)ccc1=O	16046797	CFXAVYREXPNZOD-UHFFFAOYSA-N	363.330	-1.440	50	40	FAGB	
COC(=O)c1ccc(OCCn2nnc(C(=O)NN)c2C(=O)NN)cc1	1647417	GDUZKJICZSNUFY-UHFFFAOYSA-N	363.334	-1.649	50	40	FAGB	
O=c1cc(CCl)n2cnc3c(ncn3[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	5765612	XIYCPUVFSMVMDO-KQZIVJHOSA-N	367.749	-1.211	50	40	FAGB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@@H](O)CCl)n(C)c1=O	3128934	PYXQPLWHEJDRCL-VIFPVBQESA-N	357.798	-1.130	50	40	FAGB	
C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)NN	4963547	AHQSPWRFRHJCRY-USWWRNFRSA-N	354.363	-1.871	50	40	FAGB