smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(=O)c2ccc3c4c(Br)cc5c(=O)n(C)c(=O)c6ccc(c7c(Br)cc(c1=O)c2c37)c4c65	196649971	LRYJWWUMEUQODN-UHFFFAOYSA-N	576.200	4.562	5	30	KJBC	
Cc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1[N+](=O)[O-]	95748088	MZZOCELBQNDPGL-MRXNPFEDSA-N	535.422	4.945	5	30	KJBC	
Cc1ccc(CNS(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)NCc5ccc(C)cc5)cc4c(=O)c3c2)cc1	1616057451	RSINYHZFMMZKEA-UHFFFAOYSA-N	562.669	4.520	5	30	KJBC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)[C@H]1c1cccc([N+](=O)[O-])c1	40651199	CNIJVNPIIHWRRP-SQHAQQRYSA-N	598.052	4.611	5	30	KJBC	in-man
CC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)O	141917167	QMOGXNUIMSCJSY-RUZDIDTESA-O	507.802	4.935	5	30	KJBC	
Cc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1[N+](=O)[O-]	1033173	MZZOCELBQNDPGL-INIZCTEOSA-N	535.422	4.945	5	30	KJBC	
COc1ccc(N2C(=O)[C@@H]3C(c4ccc(Cl)cc4Cl)=NN(c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1	100227619	IMPUXKZIEFXEFZ-IRLDBZIGSA-N	511.321	4.693	5	30	KJBC	
COc1ccc(N2C(=O)[C@H]3C(c4ccc(Cl)cc4Cl)=NN(c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1	12340616	IMPUXKZIEFXEFZ-RBBKRZOGSA-N	511.321	4.693	5	30	KJBC	
O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4ccc([N+](=O)[O-])cc4)s3)s2)cc1	95704687	BUOGSMRJGNLFEA-UHFFFAOYSA-N	566.620	4.895	5	30	KJBC	
COc1ccc(N2C(=O)[C@@H]3C(c4ccc(Cl)cc4Cl)=NN(c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1	100227622	IMPUXKZIEFXEFZ-IFMALSPDSA-N	511.321	4.693	5	30	KJBC	
COc1ccc(Cc2nn3c(-c4ccc(Cl)cc4Cl)nn(-c4ccc([N+](=O)[O-])cc4)c3nc2=O)cc1	8636846	TZTPQTFFDMTJNJ-UHFFFAOYSA-N	523.336	4.757	5	30	KJBC	
CC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O	141916989	QMOGXNUIMSCJSY-VWLOTQADSA-O	507.802	4.935	5	30	KJBC	
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cc(Br)cc1C	1031346	JWGQBMPMLDGMGK-UHFFFAOYSA-N	531.157	4.716	5	30	KJBC	
CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1	1774020901	ZEITZJHUEMPOQT-LOSJGSFVSA-N	552.628	4.930	5	30	KJBC	
COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C(c2ccc(Cl)cc2Cl)=NN3c2ccc([N+](=O)[O-])cc2)cc1	100227617	IMPUXKZIEFXEFZ-UNMCSNQZSA-N	511.321	4.693	5	30	KJBC	
CCOC(=O)CSc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1[N+](=O)[O-]	1025175	OGMIPPDWGLBORX-UHFFFAOYSA-N	512.515	4.965	5	30	KJBC	
C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	2265340012	BXWDPSFAUYICRK-AVAFXCIMSA-N	530.794	4.943	5	30	KJBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCS(=O)(=O)c2ccc(Cl)cc2Cl)CC1	20421588	PLCLSSTYTXGJTO-UHFFFAOYSA-N	512.337	4.516	5	30	KJBC	
O=c1c2ccc3c4ccc5c(=O)n(-c6nccs6)c(=O)c6ccc(c7ccc(c(=O)n1-c1nccs1)c2c37)c4c56	100118452	MPCJDAAOZYPRER-UHFFFAOYSA-N	556.584	4.854	5	30	KJBC	
Cn1c(=O)c2cc3c(Cl)cc(Cl)cc3nc2c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21	2570398	VEUKCLFDPYTOTD-UHFFFAOYSA-N	515.356	4.849	5	30	KJBC	
CCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1	1774020902	ZEITZJHUEMPOQT-RPBOFIJWSA-N	552.628	4.930	5	30	KJBC	
O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1cc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)ccc1N(CC(=O)O)CC(=O)O	150339927	JTNXPWMSDXNWIO-UHFFFAOYSA-N	755.516	4.986	5	30	KJBC	
COC(=O)c1cnc(Sc2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1	12370029	WHJHWUXSBUASFO-UHFFFAOYSA-N	513.475	4.747	5	30	KJBC	
COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1	8648602	ZCDVCDZHKJSTFZ-UHFFFAOYSA-N	536.566	4.852	5	30	KJBC	
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	95747871	CVFOLDDOYWEYJP-UHFFFAOYSA-N	538.094	4.551	5	30	KJBC	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)[C@H]1c1cccc([N+](=O)[O-])c1	1493057	CNIJVNPIIHWRRP-IGKIAQTJSA-N	598.052	4.611	5	30	KJBC	in-man
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Br)cc(Br)cc1Br	1023878	SQRCLEHWKYSXOK-UHFFFAOYSA-N	581.999	4.861	5	30	KJBC