smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=S(=O)(O)c1cccc(/N=N/c2cc(/N=N/c3cccc(S(=O)(=O)O)c3)c(O)cc2O)c1	111404559	ZHAWWUUEFYFQGQ-FLFKKZLDSA-N	478.464	4.422	10	30	JICC	
O=c1c(N=Nc2ccc(CS(=O)(=O)O)cc2)c(-c2ccc(C[N+](=O)[O-])cc2)[nH]n1-c1ccccc1	2265302126	PFLOZNVYEFAUTK-UHFFFAOYSA-N	493.501	4.413	10	30	JICC	
O=C(O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(C4=S=CC=C4)C=CC2=C3)cc1	953109604	NPYDYOGYLPDKRP-ZZXKWVIFSA-N	450.275	4.000	10	30	JICC	
Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3N[C@H]2c2cc(Cl)cc(Cl)c2O)cc1	1033160	WEAKQHIQAPVOTR-HXUWFJFHSA-N	478.357	4.467	10	30	JICC	
CCN(CC)S(=O)(=O)c1ccc(OC)c(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)c1	38643324	AYGCARMRWMGABG-GHVJWSGMSA-N	493.563	4.247	10	30	JICC	
COc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1	8648182	KGQKTBJTMCIXBV-SFQUDFHCSA-N	489.625	4.358	10	30	JICC	
CCc1cc(C)cc(CC)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O	31477007	AXPKYMWIZSFZRB-UHFFFAOYSA-N	464.543	4.468	10	30	JICC	
Nc1cccc2c1C(=O)c1cccc(Nc3cccc4c3C(=O)c3cccc(N)c3C4=O)c1C2=O	31375211	JFWRJKSJBUGSLG-UHFFFAOYSA-N	459.461	4.145	10	30	JICC	
Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3N[C@@H]2c2cc(Cl)cc(Cl)c2O)cc1	1033159	WEAKQHIQAPVOTR-FQEVSTJZSA-N	478.357	4.467	10	30	JICC	
CCOC(=O)c1ccc(C(=O)OCC)c(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c1	38633766	APKAUQSCQXKABY-OCOZRVBESA-N	487.490	4.143	10	30	JICC	
Cc1[nH]c2ccccc2c1/N=N/c1cc(Cl)c(S(=O)(=O)NCCS(=O)(=O)O)cc1Cl	84403507	FQHJGRINTJWSBL-GHVJWSGMSA-N	491.378	4.365	10	30	JICC	
CCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccc(Br)cn2)c(N)c1	4514090	YXJNMGQKEHKGTP-QURGRASLSA-N	456.366	4.336	10	30	JICC	
O=C1/C(=C\c2cccs2)SC(=S)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1	8648181	BMBCWWUGRQUNQC-GXDHUFHOSA-N	465.628	4.411	10	30	JICC	
O=C1N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)SC1=Cc1ccc(O)c([N+](=O)[O-])c1	2265317271	CZKWHEOWWKPMGC-UHFFFAOYSA-N	478.452	4.112	10	30	JICC	
CN(C)c1ccc([C@]2(c3ccc(N(C)C)cc3N(C)C)OC(=O)c3cc(N(C)C)ccc32)cc1	31351116	WVSPCAHHSFSZOC-NDEPHWFRSA-N	458.606	4.413	10	30	JICC	
CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)CCO)cc2Cl)c(NC(C)=O)c1	31362773	XPWGSPNJAXRAGP-WCWDXBQESA-N	452.964	4.326	10	30	JICC	
O=C(NC1(NCc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1	20223589	PFEFFZNHORLLDY-UHFFFAOYSA-N	456.395	4.140	10	30	JICC	
CCC(=O)Nc1cc(N(CCOC(C)=O)CCOC(C)=O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1	31302454	OHTHBMRATHPWLV-OCEACIFDSA-N	485.497	4.291	10	30	JICC	
O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12	100080253	GNOVKNAMSGDHAT-QURGRASLSA-N	459.461	4.002	10	30	JICC	
O=C1c2ccccc2C(=O)c2c1c1c3nc4ccccc4nc3c3cccc4c3c1n2S4(=O)=O	31308433	VAVINMPVFFDRLD-UHFFFAOYSA-N	461.458	4.217	10	30	JICC	
CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1	31351990	MSZSVSAHVAQWOK-QZQOTICOSA-N	479.471	4.221	10	30	JICC	
COC(=O)c1ccc2c(c1)N(CCCCS(=O)(=O)O)/C(=C/c1ccc3ccccc3[n+]1C)S2	38636163	OGVGWGGXMWGPSC-UHFFFAOYSA-O	485.607	4.030	10	30	JICC	
Cc1ccc(CNC2(NC(=O)c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc3C2=O)cc1	20223587	DFEKNSHFPBGLHO-UHFFFAOYSA-N	452.432	4.309	10	30	JICC	
O=C(O)CCc1ccc(O)c(O)c1OC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12	2265369567	HAUVLEZZRILLRH-BJMVGYQFSA-N	492.436	4.264	10	30	JICC	
Nc1cccc2c1C(=O)c1cccc(Nc3ccc(N)c4c3C(=O)c3ccccc3C4=O)c1C2=O	38613364	BHEDXNLFJIFQFR-UHFFFAOYSA-N	459.461	4.145	10	30	JICC	
COc1ccc(CNC2(NC(=O)c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc3C2=O)cc1	20223585	MZAGJRDSQRYQQE-UHFFFAOYSA-N	468.431	4.009	10	30	JICC	
CCN(CCC(=O)OC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1	38643813	BCEWNCRIZVBZGZ-OCOZRVBESA-N	483.441	4.138	10	30	JICC	
CCN1C(=O)/C(=C/C=C/C=C2\C=CN(CCCS(=O)(=O)O)c3ccccc32)SC1=S	36294063	RNRVTQXYASAOGR-ORLDQZBHSA-N	462.618	4.002	10	30	JICC	
CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc(C)c3C)c(O)c12	38611152	HEMQJONJPUVCEF-GHVJWSGMSA-N	493.519	4.029	10	30	JICC	
O=S(=O)(O)c1ccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)cc2O)cc1	38635365	XOGMFYTYDBUIQF-FLFKKZLDSA-N	478.464	4.422	10	30	JICC	
CCN1C(=O)/C(=C2\C=C(/C=C3\Sc4ccccc4N3CC)C[C@@H](C(N)=O)C2)SC1=S	39440175	KNQIPOCPLZBUAU-NDPKPVQFSA-N	457.646	4.416	10	30	JICC	
Nc1c(Oc2ccc(CN3CCCCCC3=O)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O	31319366	MUABDJUHEPDWHI-UHFFFAOYSA-N	456.498	4.445	10	30	JICC	
COc1cc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1NCCO	31374583	CRBUORCFUHHVQU-QURGRASLSA-N	497.262	4.052	10	30	JICC	
CCN1C(=O)/C(=C2\C=C(/C=C3\Sc4ccccc4N3CC)C[C@H](C(N)=O)C2)SC1=S	39440176	KNQIPOCPLZBUAU-OYYCKTFASA-N	457.646	4.416	10	30	JICC	
CCN(CCC(=O)N(C)CCO)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)cc1	111411581	YGNMNEXULHORSX-GHVJWSGMSA-N	456.528	4.287	10	30	JICC	
CC(=O)Nc1ccc2c(/N=N/c3cc(C)cc([N+](=O)[O-])c3O)c(O)cc(S(=O)(=O)O)c2c1	33921701	RHDQOKKBHSAKIH-QURGRASLSA-N	460.424	4.088	10	30	JICC	
CCCCc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	31308800	RVKLSGHATZZOCO-UHFFFAOYSA-N	450.516	4.377	10	30	JICC	
COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1=Cc1c[nH]c2ccc(OC)cc12	2265276376	GBDUEXDOTRFXDT-UHFFFAOYSA-N	476.529	4.109	10	30	JICC	
Nc1ccc(/N=N/c2cc3ccc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)c2ccccc12	111898267	OXBACEUPBWCFNY-GHVJWSGMSA-N	457.489	4.484	10	30	JICC	
CN(C)c1ccc([C@@]2(c3ccc(N(C)C)cc3N(C)C)OC(=O)c3cc(N(C)C)ccc32)cc1	31351113	WVSPCAHHSFSZOC-MUUNZHRXSA-N	458.606	4.413	10	30	JICC	
COc1ccc(-c2cc(N)c3c(c2O)C(=O)c2c(N)cc(-c4ccc(OC)cc4)c(O)c2C3=O)cc1	44712439	JRKWACBPHRCXQH-UHFFFAOYSA-N	482.492	4.389	10	30	JICC	
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\C=C\C=C\c1c(C)nn(-c2ccc(C(=O)O)cc2)c1O	44709858	SITFCWYYKQIHEA-GSLHRLMQSA-N	498.495	4.201	10	30	JICC	
Nc1c(S(=O)(=O)O)cc(Sc2nc3ccccc3s2)c2c1C(=O)c1ccccc1C2=O	33985881	FUSNYZIJZDAJIS-UHFFFAOYSA-N	468.537	4.052	10	30	JICC