smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(OS(=O)(=O)c2c(Cl)sc(Cl)c2Br)c([N+](=O)[O-])n1	6059089	ASCXMCGIHLFKKF-UHFFFAOYSA-N	448.103	4.197	5	30	IIBC	
O=[N+]([O-])c1ccc(N2CCCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)nc1	12338944	CKYKMHBLNOPZRX-UHFFFAOYSA-N	426.329	4.206	5	30	IIBC	
COC(=O)c1cnc(Sc2nnc(-c3cc(Cl)cc(Cl)c3)[nH]2)c([N+](=O)[O-])c1	12370011	ADUJMRVDOPWYBB-UHFFFAOYSA-N	426.241	4.020	5	30	IIBC	
O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2c(Br)cc(Br)cc12	1036255	NZFXXVJOLDBLSD-UHFFFAOYSA-N	426.020	4.288	5	30	IIBC	
COc1ccc([C@@H]2SCCN2S(=O)(=O)c2cccc3ccccc23)cc1[N+](=O)[O-]	8834460	UURRWCRXSPZPRW-FQEVSTJZSA-N	430.507	4.193	5	30	IIBC	
COc1cc([N+](=O)[O-])c(OC)cc1SCc1nnc(S)n1-c1ccc(C)cc1C	2161044	MRWKYEZWEGBUIS-UHFFFAOYSA-N	432.527	4.391	5	30	IIBC	
Cc1cc(C)c2c(N)c(-c3nnc(SCc4ccc([N+](=O)[O-])cc4)n3C)sc2n1	8636990	CBXLLXRZWMNRJU-UHFFFAOYSA-N	426.527	4.491	5	30	IIBC	
CC(C)=CC(=O)Nc1nnc(SCc2nnc(-c3ccc([N+](=O)[O-])c(C)c3)o2)s1	3138579	GZUNLABFEIOTGR-UHFFFAOYSA-N	432.487	4.002	5	30	IIBC	
CN(CCOC(=O)c1cc2ccccc2oc1=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	8626665	JQPFHNXGEJSMEQ-UHFFFAOYSA-N	436.342	4.013	5	30	IIBC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)C(C)(C)C)no2)cc1	1047080	BLQMYRPDDKETEL-UHFFFAOYSA-N	447.469	4.159	5	30	IIBC	
CN(CCCCOc1cc(Br)cc([N+](=O)[O-])c1)c1nc(Cl)ncc1F	952959023	RSYACXJFMJVFAD-UHFFFAOYSA-N	433.665	4.235	5	30	IIBC	
COc1cc2c(cc1OC)CN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])CC2	8629130	NXBYFMMRVISIAR-UHFFFAOYSA-N	427.335	4.102	5	30	IIBC	
COc1cc([N+](=O)[O-])c(OC)cc1SCc1nnc(S)n1-c1cccc(Cl)c1	2161043	GTGAEXDSNFKESK-UHFFFAOYSA-N	438.918	4.427	5	30	IIBC	
COc1ccc(-c2c(N)n(Cc3ccccc3)c(=O)c3cc([N+](=O)[O-])ccc23)cc1OC	1041945	RIWKXVMYJDUODJ-UHFFFAOYSA-N	431.448	4.224	5	30	IIBC	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1	1045680	LXOMUZXSJSKSGN-UHFFFAOYSA-N	433.264	4.298	5	30	IIBC	
Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OC(=O)c1ccc([N+](=O)[O-])cc1	2152869	KOXHCKKMRXWIFA-UHFFFAOYSA-N	429.432	4.345	5	30	IIBC	
C[C@@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(=O)c1cc2ccccc2oc1=O	8626656	IELAZIIBJQYEDD-NSHDSACASA-N	436.342	4.377	5	30	IIBC	
COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1	1040498	WSCPNCCVKNTLTH-UHFFFAOYSA-N	447.476	4.221	5	30	IIBC	
Cc1ccc(S(=O)(=O)c2ncsc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	12340121	JTSRZMJAMWYTKA-UHFFFAOYSA-N	437.480	4.252	5	30	IIBC	
Cc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2c1CCC2	1030316	CRCONFUGXINWSM-UHFFFAOYSA-N	425.466	4.380	5	30	IIBC	
C[N+]1(C)CCN([C@H](COC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)CC1	5424847	CKKDXEPBSIZEJU-AREMUKBSSA-N	429.584	4.495	5	30	IIBC	
C[C@H](CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC(=O)c1cc2ccccc2oc1=O	8626658	IELAZIIBJQYEDD-LLVKDONJSA-N	436.342	4.377	5	30	IIBC	
COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])c1	8628153	ZHPLVZXPXUFTDQ-UHFFFAOYSA-N	444.309	4.442	5	30	IIBC	
COc1ccc2nc(C=Cc3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1	2265308994	GNLVJIICVWDSNI-UHFFFAOYSA-N	443.415	4.171	5	30	IIBC	
Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)n2C)c(C)c1[N+](=O)[O-]	1038234	GVFRQFRWGJYVGP-UHFFFAOYSA-N	427.317	4.184	5	30	IIBC	
COc1ccc(-c2c(C(F)(F)F)nn3c(=O)cc(-c4cccc([N+](=O)[O-])c4)[nH]c23)cc1	100233330	FWCXFDIUNXQPDD-UHFFFAOYSA-N	430.342	4.292	5	30	IIBC	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1	12339830	ORYIDPDQYDBZQA-UHFFFAOYSA-N	430.380	4.003	5	30	IIBC	
Cc1ccc(OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c([N+](=O)[O-])n1	6059105	HVHHWOGDMQIBHK-UHFFFAOYSA-N	430.282	4.104	5	30	IIBC	
C[N+]1(C)CCN([C@@H](COC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)CC1	5424842	CKKDXEPBSIZEJU-SANMLTNESA-N	429.584	4.495	5	30	IIBC	
Cc1ccc(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1	8626613	RHYASKAJZRWLEV-UHFFFAOYSA-N	439.459	4.363	5	30	IIBC	
O=C(Nc1cccc(C(F)(F)F)c1)OCCSc1ccc([N+](=O)[O-])c2nonc12	3467185	HNJMZUUXTXXQLK-UHFFFAOYSA-N	428.348	4.491	5	30	IIBC	
COc1ccc([C@H]2SCCN2S(=O)(=O)c2cccc3ccccc23)cc1[N+](=O)[O-]	8834461	UURRWCRXSPZPRW-HXUWFJFHSA-N	430.507	4.193	5	30	IIBC	
O=C(NCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1Cl	8629778	KBTBFPCBIDJFQS-UHFFFAOYSA-N	432.742	4.017	5	30	IIBC