smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N=Nc1cc(S(=O)(=O)O)ccc1[C@@H]1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O	96347177	QIGXVASTXNHRHP-ZDUSSCGKSA-N	468.425	1.413	10	30	JDCC	
Cc1c(N2N=C(C(=O)O)[C@H](/N=N/c3ccccc3S(=O)(=O)O)C2=O)cc(N)cc1S(=O)(=O)O	100352914	KKWGDRBBHYUNIY-YISVQYQQSA-N	497.467	1.010	10	30	JDCC	
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O	8397332	WMDKSPBXMXOUNA-UHFFFAOYSA-N	462.255	1.300	10	30	JDCC	
COC(=O)c1ccc(C(=O)OC)c(/N=N/[C@@H](C(=O)Nc2ccccc2OC)c2nc(=O)[nH]c(=O)[nH]2)c1	100051250	YJBASQBXNDYREF-NWKGHFSSSA-N	496.436	1.504	10	30	JDCC	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	102209525	QDEIGUDBEORJET-RZFLPCETSA-N	452.376	1.804	10	30	JDCC	
CC(=O)OC[C@@H]1O[C@@H](N=[N+]=[N-])[C@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	616587048	UJSZDYIUFXNQKN-OBVSXPTNSA-N	460.399	1.113	10	30	JDCC	
COC(=O)c1ccc(C(=O)OC)c(/N=N/[C@H](C(=O)Nc2ccccc2OC)c2nc(=O)[nH]c(=O)[nH]2)c1	100051246	YJBASQBXNDYREF-AVGDDSQUSA-N	496.436	1.504	10	30	JDCC	
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O	31291857	DAQSXJRFPGVRFV-UHFFFAOYSA-N	462.255	1.300	10	30	JDCC	
Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)O	3873984	VZKVROOYNMPMLU-UHFFFAOYSA-N	489.487	1.863	10	30	JDCC	
CC(=O)OC[C@@H]1O[C@@H](N=[N+]=[N-])[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	144616933	UJSZDYIUFXNQKN-QXDIGNSFSA-N	460.399	1.113	10	30	JDCC	
O=C(O)C1=NN(CC(F)(F)F)C(=O)/C1=C\C=C\c1c(C(=O)O)nn(CC(F)(F)F)c1O	109762020	HDQVJCFDZABWLW-YDCWOTKKSA-N	456.255	1.634	10	30	JDCC	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O	255996292	QDEIGUDBEORJET-ADHGMGHFSA-N	452.376	1.804	10	30	JDCC	
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O	31291890	OEBFYWPAABOJCP-UHFFFAOYSA-N	462.255	1.300	10	30	JDCC	
O=C(O)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)O)cc1	100740701	SXSWSYRFTJDJTA-ISLYRVAYSA-N	468.425	1.773	10	30	JDCC	
Cc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(N)(=O)=O)c1	31494340	FWNQBBFFKDUDGN-UHFFFAOYSA-N	487.515	1.990	10	30	JDCC	
Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1	31319354	TUYZCJKTGCNVOA-UHFFFAOYSA-N	489.487	1.863	10	30	JDCC	
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1cc(S(=O)(=O)O)ccc1C2=O	199886316	PVFAZXZWZWOVCY-UHFFFAOYSA-N	462.255	1.300	10	30	JDCC	
CC(=O)OC[C@@H]1O[C@@H](N=[N+]=[N-])[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	616587037	UJSZDYIUFXNQKN-IECFSIQFSA-N	460.399	1.113	10	30	JDCC	
N=Nc1cc(S(=O)(=O)O)ccc1[C@H]1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O	100096609	QIGXVASTXNHRHP-CYBMUJFWSA-N	468.425	1.413	10	30	JDCC	
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1O)C(C)(C)C	1857792244	CUHVZPHLQIBKHX-LVCYWYKZSA-N	488.610	1.953	10	30	JDCC	
Nc1cc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)ccc1S(=O)(=O)O	31291954	ZOHPJXCEVYGLJT-UHFFFAOYSA-N	489.487	1.863	10	30	JDCC	
CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O	3930321	UHYFCDBUKBJSFA-JYFLSIMMSA-N	499.516	1.547	10	30	JDCC	in-vitro
Cc1c(N2N=C(C(=O)O)[C@@H](/N=N/c3ccccc3S(=O)(=O)O)C2=O)cc(N)cc1S(=O)(=O)O	100352923	KKWGDRBBHYUNIY-ATQAJOFPSA-N	497.467	1.010	10	30	JDCC	
CC(=O)OC[C@@H]1O[C@@H](N=[N+]=[N-])[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	144616724	UJSZDYIUFXNQKN-YYWYGQEZSA-N	460.399	1.113	10	30	JDCC	
COc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)c(S(=O)(=O)O)cc(N)c2C3=O)cc1	31374663	BOGQWONBGYJLTF-UHFFFAOYSA-N	456.432	1.960	10	30	JDCC	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	200427132	YLSWPTOPFFQZHP-UHFFFAOYSA-N	464.520	1.740	10	30	JDCC