smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)O	33611148	KRRXHHXSBIVTML-UHFFFAOYSA-N	422.462	3.651	10	30	HHCC	
C[C@]12CC(=O)N[C@H]1N(C(=O)c1cccc(C(F)(F)F)c1)[C@@H](c1ccccc1O)C2	33762431	DOQSYCNJTJREJJ-XPGWFJOJSA-N	404.388	3.851	10	30	HHCC	
Cc1cccc(C)c1N1CCN(C2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)CC1	2265278807	OKSNXQQSGDFPFX-UHFFFAOYSA-N	421.522	3.825	10	30	HHCC	
Nc1c(Cl)c(OCCOc2ccccc2)c(N)c2c1C(=O)c1ccccc1C2=O	5117368	ZRPSVURUZDPMCA-UHFFFAOYSA-N	408.841	3.738	10	30	HHCC	
CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1	5138038	MOZMAXZPHVWRTA-QURGRASLSA-N	414.418	3.943	10	30	HHCC	
COc1cc([N+](=O)[O-])ccc1/N=N/[C@@H](C(C)=O)C(=O)Nc1cc(Cl)ccc1OC	100050001	AYOFXUHULUCJBF-SIUCFOQUSA-N	420.809	3.945	10	30	HHCC	
Cc1cc(N(C)C)ccc1C(=C1C=CC(CN)(CN)C=C1)c1ccc(N(C)C)cc1	299803556	XYJHFNKIOMAKSU-UHFFFAOYSA-N	402.586	3.959	10	30	HHCC	
CC1=NN(c2ccccc2)C(=O)[C@H]1N=Nc1c(O)cc(S(=O)(=O)O)c2ccccc12	263597336	GQCUEANXEKPQGU-SFHVURJKSA-N	424.438	3.667	10	30	HHCC	
Cc1c(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cnn1-c1ccc(Cl)cc1	4362577	AIFGROIUPQSDRB-UHFFFAOYSA-N	423.948	3.516	10	30	HHCC	
Cc1cccc(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O	33637035	SOEYJJIGIHOGIY-UHFFFAOYSA-N	422.462	3.651	10	30	HHCC	
COc1cc([N+](=O)[O-])ccc1/N=N/[C@H](C(C)=O)C(=O)Nc1cc(Cl)ccc1OC	100050000	AYOFXUHULUCJBF-BFQBXFRASA-N	420.809	3.945	10	30	HHCC	
CC1=NN(c2ccccc2)C(=O)[C@@H]1N=Nc1c(O)cc(S(=O)(=O)O)c2ccccc12	263597335	GQCUEANXEKPQGU-GOSISDBHSA-N	424.438	3.667	10	30	HHCC	
CC(=O)COc1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1	5137960	QKSHXKRSGMVHSN-UHFFFAOYSA-N	403.390	3.510	10	30	HHCC	
CC(=O)OCCN(CCO)c1ccc(/N=N/c2nnc(-c3ccccc3)s2)cc1	38642658	SSYUIPJGDIXZQB-XTQSDGFTSA-N	411.487	3.982	10	30	HHCC	
O=C(O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O	141615552	GQPHDIQDQKAOCJ-QURGRASLSA-N	412.427	3.631	10	30	HHCC	
C[C@]12CC(=O)N[C@@H]1N(C(=O)c1cccc(C(F)(F)F)c1)[C@@H](c1ccccc1O)C2	43620475	DOQSYCNJTJREJJ-YSGRDPCXSA-N	404.388	3.851	10	30	HHCC	
O=[N+]([O-])c1cc(S(=O)(=O)O)cc(/N=N/c2ccc3c(O)cccc3c2O)c1O	38610998	ULFCLWRPAPZMSE-ISLYRVAYSA-N	405.344	3.527	10	30	HHCC	
CC(=O)[C@@H](/N=N/c1cc(Cl)ccc1Cl)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	111399900	UTLKRMVLIRAYFN-XGBCSFPLSA-N	406.229	3.843	10	30	HHCC	
CCS(=O)(=O)c1ccc(N=N[C@H]2C(=N)N(c3ccccc3)N=C2C)c([N+](=O)[O-])c1	255973638	GDZJKHUIWOTFPS-QGZVFWFLSA-N	414.447	3.714	10	30	HHCC	
CC(=O)[C@H](/N=N/c1cc(Cl)ccc1Cl)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	111399894	UTLKRMVLIRAYFN-KGHZBTQCSA-N	406.229	3.843	10	30	HHCC	
Cc1c(C(=O)NCCCN2CCOCC2)cc(-c2ccccc2)n1-c1ccccc1	19880113	WZKJDYARRIQNLG-UHFFFAOYSA-N	403.526	3.905	10	30	HHCC	
O=C(OCCSc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O)c1ccccc1	33506747	DMLGTNUPSULYID-UHFFFAOYSA-N	420.442	3.822	10	30	HHCC	
O=C1NC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)C(=O)N1	1048278	AUNPYRGRIVNTEK-UHFFFAOYSA-N	418.249	3.734	10	30	HHCC	
O=C1c2ccccc2C(=O)C1c1ccc2c(ccc3c(O)cc(S(=O)(=O)O)cc32)n1	111880677	HEHNFVCBKKQGPG-UHFFFAOYSA-N	419.414	3.503	10	30	HHCC	
Cc1cc(S(=O)(=O)O)ccc1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)ccc12	38171384	RNOYGEAADAPOKB-VHEBQXMUSA-N	422.440	3.763	10	30	HHCC	
CC1=NN(c2ccc3cc(O)cc(S(=O)(=O)O)c3c2)C(=O)[C@H]1N=Nc1ccccc1	255981126	JKSAMORUXOGBSQ-IBGZPJMESA-N	424.438	3.667	10	30	HHCC	
C[C@H](O)c1cccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc([N+](=O)[O-])c2C3=O)c1	38609689	NJAPNCQWPKMTGE-JTQLQIEISA-N	420.377	3.578	10	30	HHCC	
Cc1cc(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc1C(N)=O	575440546	PXHGUWTVPVLUKK-UHFFFAOYSA-N	414.465	3.755	10	30	HHCC	
Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O	38611228	WYDBWQFSXBDNFU-UHFFFAOYSA-N	404.338	3.604	10	30	HHCC	
Cc1nn(-c2ccccc2)c(O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O	8576145	GWRGTTDDDGIZMG-VHEBQXMUSA-N	408.823	3.907	10	30	HHCC	
COC(=O)CCNc1cc(NC(C)=O)c(/N=N/c2ncc([N+](=O)[O-])s2)cc1C	44712488	OZOIMARDLZLAAP-QZQOTICOSA-N	406.424	3.709	10	30	HHCC	
C[C@@H](O)c1cccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc([N+](=O)[O-])c2C3=O)c1	38609690	NJAPNCQWPKMTGE-SNVBAGLBSA-N	420.377	3.578	10	30	HHCC	
Cc1ccc(C(=O)NC2(NCc3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1	20223541	IIZJROTWYRTCJS-UHFFFAOYSA-N	418.880	3.944	10	30	HHCC	
Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2)CC1	4307624	BNKIXNMLSRCIJQ-UHFFFAOYSA-N	404.470	3.965	10	30	HHCC	
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(O)cc2)ccc1Nc1ccc(O)cc1	38171532	BZMNJADAIGWBPM-UHFFFAOYSA-N	401.400	3.550	10	30	HHCC	
CC1=NN(c2ccc3cc(O)cc(S(=O)(=O)O)c3c2)C(=O)[C@@H]1N=Nc1ccccc1	255981127	JKSAMORUXOGBSQ-LJQANCHMSA-N	424.438	3.667	10	30	HHCC	
O=C(NC1(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1	20223539	YSOWAGDWIIPYCQ-UHFFFAOYSA-N	416.399	3.697	10	30	HHCC	
Cc1ccc(C)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1	29130951	JSXNWKUMZUKQCQ-UHFFFAOYSA-N	422.462	3.651	10	30	HHCC	
Cc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1	29130950	FYTJTDPRQJFSHH-UHFFFAOYSA-N	422.462	3.651	10	30	HHCC	
Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c(N)c3ccccc23)c(S(=O)(=O)O)c1	31350828	NMMIOWXBDNHTMS-FMQUCBEESA-N	421.456	3.639	10	30	HHCC	
CCS(=O)(=O)c1ccc(N=N[C@@H]2C(=N)N(c3ccccc3)N=C2C)c([N+](=O)[O-])c1	255973637	GDZJKHUIWOTFPS-KRWDZBQOSA-N	414.447	3.714	10	30	HHCC	
C[C@]12CC(=O)N[C@H]1N(C(=O)c1cccc(C(F)(F)F)c1)[C@H](c1ccccc1O)C2	33762432	DOQSYCNJTJREJJ-YSSFQJQWSA-N	404.388	3.851	10	30	HHCC