smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	4044209	BSXYUOSITLGJAD-UHFFFAOYSA-N	408.435	3.343	10	30	HGCC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@H]1/N=N/c1cccc(C=O)c1	111899402	OWWLDYMLENILKR-QBNCKDSPSA-N	420.834	3.274	10	30	HGCC	
Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	1034721	DOFXQENWCUCVNW-UHFFFAOYSA-N	400.438	3.282	10	30	HGCC	
O=S(=O)(O)c1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	111331218	FDKBMCRSDXMDOJ-ISLYRVAYSA-N	408.413	3.454	10	30	HGCC	
Cc1ccccc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O	5161338	IDRCEVKPWMZGEN-UHFFFAOYSA-N	408.435	3.343	10	30	HGCC	
O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	2004425	DQUYGWDNTAETLI-UHFFFAOYSA-N	420.490	3.462	10	30	HGCC	world
O=C1c2c(O)ccc(Nc3ccccc3CCO)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21	38637849	CFPXMCKUVHXIKD-UHFFFAOYSA-N	420.377	3.060	10	30	HGCC	
CN(C)CCCNc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O	5115279	PYNSDZJYUOHMQC-UHFFFAOYSA-N	402.292	3.170	10	30	HGCC	
CC(=O)Nc1ccc(NC(=O)[C@H](/N=N/c2cc(C(N)=O)ccc2Cl)C(C)=O)cc1	111426134	OZMMPFKPKJORTG-OIUDPUMTSA-N	415.837	3.077	10	30	HGCC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@@H]1/N=N/c1cccc(C=O)c1	111899398	OWWLDYMLENILKR-ZBBYCGENSA-N	420.834	3.274	10	30	HGCC	
CC1=NN(c2cccc(Cl)c2)C(=O)[C@@H]1/N=N/c1cc(S(C)(=O)=O)ccc1O	100365904	DFFCGGPSQUCANU-ZBBYCGENSA-N	406.851	3.324	10	30	HGCC	
CC(=O)Nc1ccc(NC(=O)[C@@H](/N=N/c2cc(C(N)=O)ccc2Cl)C(C)=O)cc1	111426128	OZMMPFKPKJORTG-QDVZYSMTSA-N	415.837	3.077	10	30	HGCC	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(C(=O)OCC)cc1	100107502	FKFWUHISCWCMPI-DUPNKOKHSA-N	408.414	3.282	10	30	HGCC	
CC1=NN(c2ccccc2)C(=N)[C@H]1/N=N/c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	138925646	GHPLSOVHHRFMFR-YWIJVHDNSA-N	400.420	3.324	10	30	HGCC	
COc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	29130859	MURCBJRRFKMCAT-UHFFFAOYSA-N	424.434	3.043	10	30	HGCC	in-vivo
CC(=O)[C@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	100045218	DLQMNSDNQWLFSS-RTDLDRDPSA-N	416.781	3.098	10	30	HGCC	
COc1ccccc1Nc1ccc(N)c2c1C(=O)c1c(O)ccc([N+](=O)[O-])c1C2=O	38632842	BKWLXQMMPYJEDE-UHFFFAOYSA-N	405.366	3.410	10	30	HGCC	
O=C1c2c(O)cc([N+](=O)[O-])cc2C(=O)c2c(Nc3ccc(CCO)cc3)ccc(O)c21	263584037	INYXJBLBTQTAHF-UHFFFAOYSA-N	420.377	3.060	10	30	HGCC	
CC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc(S(N)(=O)=O)ccc3O)c12	5160945	NNBUGSPAWSEUQX-QURGRASLSA-N	400.416	3.272	10	30	HGCC	
CS(=O)(=O)Oc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1	5319687	NTZOUXAZCADJBZ-UHFFFAOYSA-N	409.419	3.250	10	30	HGCC	
COc1ccccc1/N=N/[C@@H]1C(=O)N(c2cc(S(=O)(=O)O)ccc2Cl)N=C1C	100290685	VHZNCHMYOXBBQZ-QBNCKDSPSA-N	422.850	3.470	10	30	HGCC	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(C(=O)OCC)cc1	100107507	FKFWUHISCWCMPI-AWZKZOKMSA-N	408.414	3.282	10	30	HGCC	
COc1ccccc1/N=N/[C@H]1C(=O)N(c2cc(S(=O)(=O)O)ccc2Cl)N=C1C	100290679	VHZNCHMYOXBBQZ-ZBBYCGENSA-N	422.850	3.470	10	30	HGCC	
COc1ccccc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O	29130857	WCRXWKFBJBYISN-UHFFFAOYSA-N	424.434	3.043	10	30	HGCC	in-vivo
CC1=NN(c2ccccc2)C(=N)[C@@H]1/N=N/c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	111415988	GHPLSOVHHRFMFR-KUCMDTPTSA-N	400.420	3.324	10	30	HGCC	
CCCCC1(CN2CCN(C)CC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	19367443	XGNKHIPCARGLGS-UHFFFAOYSA-N	420.557	3.405	10	30	HGCC	in-man
Nc1ccc(/N=N/c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc1	31351797	SDYZWSAJYSQHHK-VHEBQXMUSA-N	407.429	3.331	10	30	HGCC	
Cc1ccc(Nc2cc(O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1	33611218	BAYONNMCTPVPBJ-UHFFFAOYSA-N	424.434	3.049	10	30	HGCC	
Nc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1	31351826	QSKBOKGWPXTVNO-VHEBQXMUSA-N	407.429	3.331	10	30	HGCC	
CCCn1c(=O)n(CCc2ccc(N)cc2)c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21	835972	ASIJQMUMQMVUCZ-UHFFFAOYSA-N	407.518	3.025	10	30	HGCC	
Cc1cc(N(CCO)CCO)ccc1/N=N/c1ccc(S(C)(=O)=O)cc1Cl	5419601	KLMFZVQIWHSLOE-QZQOTICOSA-N	411.911	3.258	10	30	HGCC	
Nc1ccc2c(O)c(/N=N/c3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1	38611808	WJBNEMQYSHMDPS-VHEBQXMUSA-N	423.428	3.036	10	30	HGCC	
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1/N=N/c1cccc(S(=O)(=O)O)c1	111407970	LZFJOVCOABZZFH-VHEBQXMUSA-N	423.428	3.036	10	30	HGCC	
CC(=O)Nc1cc(N(CCO)CCO)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl	111416949	ORCRYIVAJKZTLW-QURGRASLSA-N	421.841	3.413	10	30	HGCC	
CC1=NN(c2cccc(Cl)c2)C(=O)[C@H]1/N=N/c1cc(S(C)(=O)=O)ccc1O	100365895	DFFCGGPSQUCANU-QBNCKDSPSA-N	406.851	3.324	10	30	HGCC	
CC(=O)[C@@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	100045221	DLQMNSDNQWLFSS-MTLKIYMJSA-N	416.781	3.098	10	30	HGCC	
Nc1ccc(/N=N/c2ccc(NC(=O)C(=O)O)cc2)c2cc(S(=O)(=O)O)ccc12	100500742	YRBRVECSPAINQV-QURGRASLSA-N	414.399	3.107	10	30	HGCC	
COc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1	33606789	UOXSNOOWASRNHS-UHFFFAOYSA-N	424.434	3.043	10	30	HGCC