smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl	8626709	INAZPZCJNPPHGV-UHFFFAOYSA-N	459.185	4.970	5	30	JJBC	in-vivo
CC(C)(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	8626659	YKLHPVWQDHIFPL-UHFFFAOYSA-N	450.369	4.768	5	30	JJBC	
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cccc1Cl	1031353	HGZDQHBCYMBITF-UHFFFAOYSA-N	493.097	4.643	5	30	JJBC	
O=C(Oc1cc(S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1	1044547	UKQMBLLYRINHJZ-UHFFFAOYSA-N	452.271	4.954	5	30	JJBC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)cc1	1047055	VHWKESQDKQYZDL-UHFFFAOYSA-N	499.476	4.700	5	30	JJBC	
C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CCN(c2c([N+](=O)[O-])cnn2C)CC[C@@H]1F	1774020895	VPZCHOXIOUFRND-VJBMBRPKSA-N	451.546	4.899	5	30	JJBC	
Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(OC(=N)O)c(-c2ccc([N+](=O)[O-])cc2)c1OC(=N)O	604970857	WYLGEJKAGKNKIV-UHFFFAOYSA-N	452.379	4.889	5	30	JJBC	
O=C1CSC(=O)N1[C@H](CCc1ccncc1)COc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	1565503729	GKWYOVKKMDPAHA-HXUWFJFHSA-N	463.515	4.732	5	30	JJBC	
COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	8626771	FMGYAUFBTLMJTO-UHFFFAOYSA-N	493.097	4.643	5	30	JJBC	
Cc1ccc(S(=O)(=O)n2c(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc3cc(C)ccc32)cc1	6017616	WLQJVVWTKNKKSW-UHFFFAOYSA-N	484.515	4.858	5	30	JJBC	
C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H]1CCN(c2c([N+](=O)[O-])cnn2C)CC[C@H]1F	1774020896	VPZCHOXIOUFRND-WWPVKYPJSA-N	451.546	4.899	5	30	JJBC	
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1	1031355	PZKJWTKKAVWHFO-UHFFFAOYSA-N	493.097	4.643	5	30	JJBC	
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1cc(Cl)cc(Cl)c1	3118314	CFBJMXYAHZZBGU-UHFFFAOYSA-N	488.326	4.502	5	30	JJBC	
COc1cc([N+](=O)[O-])c(OC)cc1SCc1nnc(S)n1-c1cccc(Cl)c1C	2161038	QITHORHTCDWKCL-UHFFFAOYSA-N	452.945	4.736	5	30	JJBC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)cc1	1047023	SLYIXTGPQLILDS-UHFFFAOYSA-N	485.449	4.559	5	30	JJBC	
Cn1c(=O)c2cccc3c4cc(-c5nc6ccccc6[nH]5)c5nc6ccccc6n5c4cc(c1=O)c23	38645319	YLANRMOGWMCRLK-UHFFFAOYSA-N	467.488	4.987	5	30	JJBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]	2162686	OWRGFQNIOMYYQE-UHFFFAOYSA-N	495.160	4.521	5	30	JJBC	
C[C@H](N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12	40567150	AKVYQGWHLOLELE-PKKBDPGCSA-N	453.564	4.688	5	30	JJBC	in-vitro
Cc1cc2c3c(c1)c(OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c(-c1ccccc1)c(=O)n3CCC2	3137823	OCWSRFLJQPWHTQ-UHFFFAOYSA-N	490.537	4.907	5	30	JJBC	
CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccccc2)cc1	2895539	XVLSYRLIMYCNNX-JJIBRWJFSA-N	457.530	4.980	5	30	JJBC	
CSc1cccc(NC(=S)NCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1	8629771	WRWLWCQTHBSZJT-UHFFFAOYSA-N	475.474	4.642	5	30	JJBC	
CC(C)(C)c1cc[n+](C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	59737357	RAELPTQCBAVXHS-UHFFFAOYSA-N	482.429	4.542	5	30	JJBC	
O=C1CSC(=O)N1[C@@H](CCc1ccncc1)COc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	1565503728	GKWYOVKKMDPAHA-FQEVSTJZSA-N	463.515	4.732	5	30	JJBC	
O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	2387212	YRYXBJSINXOFKS-SANMLTNESA-N	492.575	4.835	5	30	JJBC	in-vitro
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	1023886	WLGRDSROAJMWDJ-UHFFFAOYSA-N	481.305	4.612	5	30	JJBC	
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1	8626775	GTGWQSDHBIKXGF-UHFFFAOYSA-N	493.097	4.643	5	30	JJBC	
Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc2c(c1)OCO2	1031077	ZSSNEEABUOLKDQ-UHFFFAOYSA-N	478.534	4.753	5	30	JJBC	
O=S(=O)(O)c1c(S(=O)(=O)O)c2c(-c3ccccc3)ccnc2c2nccc(-c3ccccc3)c12	200347835	MYCRWKMHKPWFFY-UHFFFAOYSA-N	492.534	4.610	5	30	JJBC