smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(OCCSCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc(Cl)cc(Cl)c1	3127593	USUJYNAYQVYANV-UHFFFAOYSA-N	444.292	4.858	5	30	IJBC	
O=C(Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl	3162320	HNCVJXCSEPNMCR-UHFFFAOYSA-N	436.660	4.963	5	30	IJBC	
Cc1cccc(C)c1NC(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C)C(=O)c1ccccc1F	830296	DTTDIEWRSCKGHG-JOCHJYFZSA-N	435.455	4.803	5	30	IJBC	
O=C(Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	2162688	YNVQFGMCFPWXDX-UHFFFAOYSA-N	435.108	4.504	5	30	IJBC	
O=[N+]([O-])c1cc([C@@H](O)CC[C@@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl	211216943	CAXZNRBDCSSKBX-IYBDPMFKSA-N	437.182	4.635	5	30	IJBC	
Cc1ccc(OC[C@H]2SCCN2C(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1	8618068	BHNOUBHGLGPVJN-QGZVFWFLSA-N	426.416	4.516	5	30	IJBC	
COc1cc(CN(C(=O)c2cccc([N+](=O)[O-])c2)c2cccc(F)c2)cc(OC)c1OC	1033157	SWSIOIYDCCJKCN-UHFFFAOYSA-N	440.427	4.607	5	30	IJBC	
COC(=O)c1cnc(Sc2ccccc2NC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1	12370026	VPGZFSZIQGBWMP-UHFFFAOYSA-N	443.868	4.833	5	30	IJBC	
COc1ccc(-n2c(C(=CNc3ccc(Cl)cc3)[N+](=O)[O-])nnc2C(F)(F)F)cc1	2265278790	JDTBYHIXSWXWGN-UHFFFAOYSA-N	439.781	4.635	5	30	IJBC	
Cc1ccc(OC[C@@H]2SCCN2C(=O)c2c(Cl)cccc2Cl)c([N+](=O)[O-])c1	12340281	ZJFZOTWGNWKJSF-INIZCTEOSA-N	427.309	4.804	5	30	IJBC	
Cc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])c1	8628152	AXSMWCXIHIGJAA-UHFFFAOYSA-N	428.310	4.742	5	30	IJBC	
Cc1ccc(OC[C@H]2SCCN2C(=O)c2c(Cl)cccc2Cl)c([N+](=O)[O-])c1	12340280	ZJFZOTWGNWKJSF-MRXNPFEDSA-N	427.309	4.804	5	30	IJBC	
COc1ccc(Cl)c(OC)c1NC(=O)NC(=O)c1c(Cl)cc([N+](=O)[O-])cc1Cl	1031285	SNBBYPQMKODFDU-UHFFFAOYSA-N	448.646	4.534	5	30	IJBC	
CCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O	3128824	VQUAREZNAKUFQY-UHFFFAOYSA-N	425.441	4.757	5	30	IJBC	
O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	8628951	NLZIEASRKCFLDE-UHFFFAOYSA-N	444.360	4.636	5	30	IJBC	
O=C(N=S1CCN(c2sccc2[N+](=O)[O-])CC1)Nc1ccc(Cl)cc1Cl	8648433	AJYZCZNLFPBCGN-UHFFFAOYSA-N	433.342	4.817	5	30	IJBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc(Cl)cc1Cl	1023877	RVQGXZSKYWEXGA-UHFFFAOYSA-N	448.646	4.534	5	30	IJBC	
O=[N+]([O-])c1cc([C@H](O)CC[C@@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl	211216996	CAXZNRBDCSSKBX-HZPDHXFCSA-N	437.182	4.635	5	30	IJBC	
COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cccc1Cl	1031360	VCCAQOGSAYGWPI-UHFFFAOYSA-N	448.646	4.534	5	30	IJBC	
CCOC(=O)c1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	1033012	IISCFUCTUMJEEO-UHFFFAOYSA-N	428.388	4.521	5	30	IJBC	
CC(C)c1nc(COC(N)=O)n(Cc2ccccc2)c1Sc1cccc([N+](=O)[O-])c1	32025074	ZZNIXWBTYQDWND-UHFFFAOYSA-N	426.498	4.710	5	30	IJBC	
O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1	1037940	ZFKWINSIFULDLF-UHFFFAOYSA-N	431.297	4.869	5	30	IJBC	
Cc1cccc(C)c1NC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N(C)C(=O)c1ccccc1F	830297	DTTDIEWRSCKGHG-QFIPXVFZSA-N	435.455	4.803	5	30	IJBC	
O=C(Nc1ccc(Cl)cc1Cl)OCCSc1ccc([N+](=O)[O-])c2nonc12	3467641	RUCMHTDFRRAIHZ-UHFFFAOYSA-N	429.241	4.779	5	30	IJBC	
O=c1oc2c(Br)cc(Br)cc2cc1-c1ccc([N+](=O)[O-])cc1	1041599	UANIYNXRWTXDDT-UHFFFAOYSA-N	425.032	4.893	5	30	IJBC	
Cc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1	1023800	QUVSXJZDXQMWMX-UHFFFAOYSA-N	430.869	4.642	5	30	IJBC	
COC(=O)c1cnc(Sc2ccccc2NC(=O)Nc2ccc(C)cc2)c([N+](=O)[O-])c1	12370032	JOWRRQJQAHJENK-UHFFFAOYSA-N	438.465	4.880	5	30	IJBC	
CC(C)(C)NC(=O)NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	1040673	NFXHDECMLSSZBH-UHFFFAOYSA-N	425.363	4.644	5	30	IJBC	
O=C(c1c(Cl)cccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1	8628188	FIQVKFQGFVTHAL-UHFFFAOYSA-N	445.306	4.655	5	30	IJBC	
O=C(c1c(Cl)cccc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	8626522	UMPRSEUFDVBLDI-UHFFFAOYSA-N	448.228	4.883	5	30	IJBC	
CC(C)(CCOC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	8626664	WBTUKOWJKCEWRR-UHFFFAOYSA-N	431.323	4.552	5	30	IJBC	
O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc([N+](=O)[O-])cc1	3125875	XIGIVCGPEVONDW-UHFFFAOYSA-N	448.460	4.554	5	30	IJBC	
CCNc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-]	33605633	JRGOUUSIGNGBAP-UHFFFAOYSA-N	430.552	4.934	5	30	IJBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C	1023889	PDSRMTONQZEQQL-UHFFFAOYSA-N	429.473	4.821	5	30	IJBC	
O=[N+]([O-])c1ccc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1	1047017	JOVAXDZBFHQPNF-UHFFFAOYSA-N	442.440	4.852	5	30	IJBC	
CCOC(=O)CCc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1	3162284	JKSALIGGUXFTHK-UHFFFAOYSA-N	428.319	4.810	5	30	IJBC	
O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CCC2)c1cccc([N+](=O)[O-])c1	1036084	VVLUVMRBSGDDPC-UHFFFAOYSA-N	426.428	4.742	5	30	IJBC	
Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1Nc1nccc(-c2cccnc2)n1	214479425	MCHLQASXFVTRQO-UHFFFAOYSA-N	426.436	4.751	5	30	IJBC	
COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1	8626776	YWKZVXGHLJRJFA-UHFFFAOYSA-N	448.646	4.534	5	30	IJBC	
Cc1ccc(OC[C@@H]2SCCN2C(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1	8618069	BHNOUBHGLGPVJN-KRWDZBQOSA-N	426.416	4.516	5	30	IJBC	
O=C(Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-])c1c(F)cccc1F	1042531	IXGZIMJLRDAOSO-UHFFFAOYSA-N	426.091	4.874	5	30	IJBC	
O=[N+]([O-])c1cccc(-c2csc(CS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1	1047590	RPSBSXZVVBABLL-UHFFFAOYSA-N	428.413	4.711	5	30	IJBC	
COc1c(Cl)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1	1031361	KLQCQWTUJVWZGA-UHFFFAOYSA-N	448.646	4.534	5	30	IJBC	
O=C(OCc1cccc2cccc(Br)c12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3127011	AORCDVUYVDSZGH-UHFFFAOYSA-N	431.198	4.776	5	30	IJBC	
Cc1cc(C(F)(F)F)cc(NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1	8628156	KXRFHHUARBIRJZ-UHFFFAOYSA-N	425.245	4.683	5	30	IJBC	
O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccnc1Oc1ccccc1	8649294	FYOXZUYZIXAQKG-UHFFFAOYSA-N	446.385	4.643	5	30	IJBC