smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C(C)(C)C	79464408	SAFWZKVQMVOANB-UHFFFAOYSA-N	282.387	0.999	10	30	CCCC	
[N-]=[N+]=N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@H](O)[C@H]1O	575627850	NZPDOBJGGCDISD-PPCPHDFISA-N	295.295	0.321	10	30	CCCC	
COc1cc2c(c(O)c1OC)[C@H](C(=O)O)NCC2	14723590	KHQFOQGUONNSJF-SECBINFHSA-N	253.254	0.681	10	30	CCCC	
Cc1cc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)n(C)n1	145995	ALKJZDAHQLNRRL-UHFFFAOYSA-N	299.286	0.226	10	30	CCCC	
Cc1cn([C@H](CCN=[N+]=[N-])OCCO)c(=O)[nH]c1=O	5783255	JQKQBIKLDBWPBY-QMMMGPOBSA-N	269.261	0.053	10	30	CCCC	
[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)[C@H]1O	34164291	VCZWVTLNUKKQER-SNVBAGLBSA-N	252.251	0.664	10	30	CCCC	in-vitro
CC1(C)OC(=O)C(=Cc2ccc(CO)o2)C(=O)O1	109535	LMXFLGWTORRSSY-UHFFFAOYSA-N	252.222	0.991	10	30	CCCC	
COc1c(C)cc2c(c1O)[C@@H](CO)N[C@H](CO)C2	13368719	YZJBKEBOMYOVHX-VHSXEESVSA-N	253.298	0.249	10	30	CCCC	
CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](N=[N+]=[N-])[C@H]1OC(C)=O	34429677	WQIXFBBVGSVFBH-VVULQXIFSA-N	271.229	0.284	10	30	CCCC	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1N	3787622	GZSDAHQGNUAEBC-XLPZGREQSA-N	266.261	0.093	10	30	CCCC	
Cc1ccc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)cn1	145974	UDUJVXZQYYUNMR-UHFFFAOYSA-N	296.282	0.888	10	30	CCCC	
C[C@H](O)C[C@H](O)c1ccc(O)c(O)c1[C@H](O)C[C@@H](C)O	38642503	LLYJFEWETFSPJK-IZLWQMGWSA-N	286.324	0.706	10	30	CCCC	
COc1c(C)cc2c(c1O)[C@H](CO)N[C@@H](CO)C2	13368721	YZJBKEBOMYOVHX-ZJUUUORDSA-N	253.298	0.249	10	30	CCCC	
CC1=NNC(=O)[C@H]1/N=N/c1ccc(N)cc1C(=O)O	100395991	WQRZBPGAKFJRGU-SOLLPLKKSA-N	261.241	0.925	10	30	CCCC	
O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccn1	145972	RNJOCNMPKPSGTI-UHFFFAOYSA-N	282.255	0.579	10	30	CCCC	
N[C@@H](CCC(=O)Nc1ccc(O)c(O)c1)C(=O)O	2383225	HJLNKWYSKFDHDG-ZETCQYMHSA-N	254.242	0.228	10	30	CCCC	endogenous,in-man
Cc1cn([C@@H](CCN=[N+]=[N-])OCCO)c(=O)[nH]c1=O	5783252	JQKQBIKLDBWPBY-MRVPVSSYSA-N	269.261	0.053	10	30	CCCC	
COc1c(C)cc2c(c1O)[C@H](CO)N[C@H](CO)C2	13368717	YZJBKEBOMYOVHX-UWVGGRQHSA-N	253.298	0.249	10	30	CCCC	
Cn1c(Sc2ncc([N+](=O)[O-])s2)n[nH]c1=O	2147554	PIUSODGZNYENTI-UHFFFAOYSA-N	259.272	0.624	10	30	CCCC	
COc1cc2c(c(O)c1OC)[C@@H](C(=O)O)NCC2	14723592	KHQFOQGUONNSJF-VIFPVBQESA-N	253.254	0.681	10	30	CCCC	
[N-]=[N+]=NCCNS(=O)(=O)c1cccc(C(=O)O)c1	725712202	CJTLDGKORZJOOV-UHFFFAOYSA-N	270.270	0.973	10	30	CCCC	
C[C@@H](CN=NC[C@H](C)C1=NCCN1)C1=NCCN1	255982871	KFGPTAMENSGBGP-UWVGGRQHSA-N	250.350	0.714	10	30	CCCC	
[N-]=[N+]=NCC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	43649869	SGRUZFCHLOFYHZ-GXSJLCMTSA-N	295.255	0.416	10	30	CCCC	in-man
[N-]=[N+]=NS(=O)(=O)c1ccc(C(=O)NCCN)cc1	953107795	PJKQEEOTRDCTLK-UHFFFAOYSA-N	269.286	0.374	10	30	CCCC	
COc1c(C)cc2c(c1O)[C@@H](CO)N[C@@H](CO)C2	31414034	YZJBKEBOMYOVHX-NXEZZACHSA-N	253.298	0.249	10	30	CCCC	in-vitro
C[C@H](O)C[C@H](O)c1ccc(O)c(O)c1[C@H](O)C[C@H](C)O	256874197	LLYJFEWETFSPJK-RJVLYZLMSA-N	286.324	0.706	10	30	CCCC	
O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(=O)c(=O)[nH]c21	146827312	ONGOWEUUOKAXHC-UHFFFAOYSA-N	292.250	0.992	10	30	CCCC	
C[C@@H](CN=NC[C@@H](C)C1=NCCN1)C1=NCCN1	255982869	KFGPTAMENSGBGP-AOOOYVTPSA-N	250.350	0.714	10	30	CCCC	
CC1=NNC(=O)[C@@H]1/N=N/c1ccc(N)cc1C(=O)O	100395997	WQRZBPGAKFJRGU-ASLCJXLESA-N	261.241	0.925	10	30	CCCC	
CC(=O)N1CC(=O)NC(=Cc2ccc(N(C)C)cc2)C1=O	2265279243	SYFVNJGPALDWRA-UHFFFAOYSA-N	287.319	0.598	10	30	CCCC	
COCCN1C(=O)NC(=O)C(=Cc2ccc(F)cc2)C1=O	2265270041	CERPTWXPFFCBDN-UHFFFAOYSA-N	292.266	0.934	10	30	CCCC	
COc1ccc(N(CCOC(N)=O)CCOC(N)=O)cc1	2016756	ODKQCZBATFVTEV-UHFFFAOYSA-N	297.311	0.692	10	30	CCCC	
C[C@H](CN=NC[C@@H](C)C1=NCCN1)C1=NCCN1	255982870	KFGPTAMENSGBGP-NXEZZACHSA-N	250.350	0.714	10	30	CCCC	
[N-]=[N+]=NCC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	8214362	SGRUZFCHLOFYHZ-ONGXEEELSA-N	295.255	0.416	10	30	CCCC	in-man
[N-]=[N+]=NCCOCCOCCN1C(=O)C=CC1=O	200015548	UPFLSKAZVQSPJS-UHFFFAOYSA-N	254.246	0.255	10	30	CCCC	
O=C1CNC(=S)N1CCc1ccc(O)c(O)c1	76796	BXGYOPKWZSTSLD-UHFFFAOYSA-N	252.295	0.357	10	30	CCCC	
C[C@H](O)C[C@H](O)c1ccc(O)c(O)c1[C@@H](O)C[C@H](C)O	256874195	LLYJFEWETFSPJK-OSTYVCCYSA-N	286.324	0.706	10	30	CCCC	
[N-]=[N+]=NCC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	43649863	SGRUZFCHLOFYHZ-KOLCDFICSA-N	295.255	0.416	10	30	CCCC	in-man
COC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]	2265378608	FITFGWSEPWQHFQ-SSDOTTSWSA-N	271.273	0.313	10	30	CCCC	
COC(=O)[C@@H](C)NC(=O)/C=C/c1ccc(O)c(O)c1	199425768	WFBBISJLIGYSGF-YZCDNWJKSA-N	265.265	0.789	10	30	CCCC	
O=C1O[C@]2(Cl)[C@H]3C[C@@H](C(=O)C3=O)[C@@]2(Cl)O1	196595248	ZDUVUKHPPUHPFZ-ZNANDOJFSA-N	251.021	0.811	10	30	CCCC	
[N-]=[N+]=N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1O	575627849	NZPDOBJGGCDISD-BNDIWNMDSA-N	295.295	0.321	10	30	CCCC	
[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)[C@@H]1O	34164292	VCZWVTLNUKKQER-JTQLQIEISA-N	252.251	0.664	10	30	CCCC	in-vitro
C[C@H](O)C[C@H](O)c1ccc(O)c(O)c1[C@@H](O)C[C@@H](C)O	33608839	LLYJFEWETFSPJK-VVJJBPBLSA-N	286.324	0.706	10	30	CCCC	
O=c1cc(CS(=O)(=O)O)c2cc(O)c(O)cc2o1	34865960	LBWLLRSOVCRWSW-UHFFFAOYSA-N	272.234	0.592	10	30	CCCC