smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1[N+](=O)[O-]	38634855	RCOBUYURWGWJBZ-UHFFFAOYSA-N	303.292	1.184	5	30	DDBC	
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CC1	38039577	RHTUUXBRIOMZIV-UHFFFAOYSA-N	321.152	1.798	5	30	DDBC	in-vitro
COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CC[N@@+](C)([O-])C2	247950487	LROQBKNDGTWXET-WZPWBUNQSA-N	303.358	1.863	5	30	DDBC	
COc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1N	2562577	MKBHZWMFTFVMOV-UHFFFAOYSA-N	324.314	1.953	5	30	DDBC	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O[N+](=O)[O-])c1[N+](=O)[O-]	100174149	LQHMXUYVPJEXGQ-UHFFFAOYSA-N	309.194	1.568	5	30	DDBC	
CSc1ccc([N+](=O)[O-])cc1-c1ccn(S(C)(=O)=O)n1	125418	XJAIZCDSFMVPGQ-UHFFFAOYSA-N	313.360	1.988	5	30	DDBC	
CCOC(=O)[C@H](C#N)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12	87436	NQKQVPHAEFZHRQ-SNVBAGLBSA-N	315.285	1.617	5	30	DDBC	
O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	215721261	ALEJZDWBVXWMBV-WYUUTHIRSA-N	304.258	1.188	5	30	DDBC	
O=C(CSc1nnc2n1CCCN2)c1ccc([N+](=O)[O-])cc1	13125178	GMBRUJZFOVYZGP-UHFFFAOYSA-N	319.346	1.977	5	30	DDBC	
COC(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-]	87835228	ZRDSRMYDADGYJZ-UHFFFAOYSA-N	303.112	1.967	5	30	DDBC	in-vitro
COC(=O)CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	100089227	UCROBFWGBRBUBP-UHFFFAOYSA-N	314.210	1.020	5	30	DDBC	
COCCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	5997821	YAWMNZHPWVHLMW-UHFFFAOYSA-N	308.743	1.563	5	30	DDBC	
NS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1	4307083	PHWMZBIPTHXDFX-UHFFFAOYSA-N	311.344	1.788	5	30	DDBC	
Cn1ccnc1Sc1sc(S(N)(=O)=O)cc1[N+](=O)[O-]	8648543	QULZTKSRAIUXHZ-UHFFFAOYSA-N	320.377	1.188	5	30	DDBC	
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@+](C)([O-])C2	247950489	LROQBKNDGTWXET-ZUXXIDCJSA-N	303.358	1.863	5	30	DDBC	
CCN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]	103848031	AWOPOGMEMRZDQH-UHFFFAOYSA-N	301.171	1.429	5	30	DDBC	
C[N+](C)([O-])CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12	22067504	GZYCQRZFJIZOKU-ZDUSSCGKSA-N	303.362	1.936	5	30	DDBC	in-vitro
Nc1nnc(Sc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)s1	3120011	UCLNTKNHNVUWQH-UHFFFAOYSA-N	323.315	1.063	5	30	DDBC	
O=C(NC(=O)c1csc([N+](=O)[O-])c1)NN1CCCCCC1	4323517	VOWRYXVNCWFEPU-UHFFFAOYSA-N	312.351	1.887	5	30	DDBC	
COC(=O)c1cc(I)c(N)c([N+](=O)[O-])c1	90513244	XLFPLFMZXZTMPC-UHFFFAOYSA-N	322.058	1.568	5	30	DDBC	
O=[N+]([O-])c1cccc(-c2noc(CSC3=NCCN3)n2)c1	150608	ZYHHRDLOWOCCLG-UHFFFAOYSA-N	305.319	1.837	5	30	DDBC	
O=[N+]([O-])c1cnc(/C=C/c2ccc3c(c2)OCO3)n1CCO	5117254	BVVIKCLECBDUPE-DUXPYHPUSA-N	303.274	1.683	5	30	DDBC	
CC(=O)OCCN(CCOC(C)=O)c1cccc([N+](=O)[O-])c1	5138045	PMKZSNHGWMGRPQ-UHFFFAOYSA-N	310.306	1.527	5	30	DDBC	
COC(=O)c1cc(I)ccc1[N+](=O)[O-]	222816208	VREWLBDQFVHNOI-UHFFFAOYSA-N	307.043	1.986	5	30	DDBC	
O=C(O)c1cc(I)c(O)c([N+](=O)[O-])c1	95935616	OVNWFZWJHJVRGG-UHFFFAOYSA-N	309.015	1.603	5	30	DDBC	
Cn1ncc(C(=O)NC(=O)Nc2ccc(F)cc2)c1[N+](=O)[O-]	125330	JOKPLHSAPWLKEJ-UHFFFAOYSA-N	307.241	1.429	5	30	DDBC	
Cn1ncc(C(=O)N=[S@](C)(=O)c2ccccc2)c1[N+](=O)[O-]	13466085	GYSQZQICXGFFNA-OAQYLSRUSA-N	308.319	1.625	5	30	DDBC	
Cn1ncc(C(=O)N=[S@@](C)(=O)c2ccccc2)c1[N+](=O)[O-]	100218604	GYSQZQICXGFFNA-NRFANRHFSA-N	308.319	1.625	5	30	DDBC	
O=C(NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1	154086	YJYDYFCJQVOWGK-AWEZNQCLSA-N	316.313	1.765	5	30	DDBC	
NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(N)=O	3138379	PAPIWHSHMPUUSZ-UHFFFAOYSA-N	317.326	1.944	5	30	DDBC	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	247340555	ALEJZDWBVXWMBV-KKOKHZNYSA-N	304.258	1.188	5	30	DDBC	
COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CC[N@+](C)([O-])C2	247950485	LROQBKNDGTWXET-GLFJAGTFSA-N	303.358	1.863	5	30	DDBC	
NC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1	138662	ASZIYRZQTPVREL-UHFFFAOYSA-N	309.285	1.941	5	30	DDBC	
CSCC[C@@H](Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	212905459	XMYUEIXJMXSIBF-SSDOTTSWSA-N	316.295	1.516	5	30	DDBC	
CCCOP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C	2016801	QJJYHUOXHRQVAO-UHFFFAOYSA-N	310.423	1.113	5	30	DDBC	
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(C3=NCCN3)o2)cc1	33872638	GIRHYUQGZIBEDT-UHFFFAOYSA-N	321.314	1.370	5	30	DDBC	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	215721209	ALEJZDWBVXWMBV-WISYIIOYSA-N	304.258	1.188	5	30	DDBC	
CSCC[C@H](Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	212905400	XMYUEIXJMXSIBF-ZETCQYMHSA-N	316.295	1.516	5	30	DDBC	
O=C(O)[C@H]1[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H]2C=C[C@H]1O2	247340545	ALEJZDWBVXWMBV-DDHJBXDOSA-N	304.258	1.188	5	30	DDBC	
O=[N+]([O-])c1ccc(-c2nnn(CCN3CCCCC3)n2)cc1	410845	RCJZNRNDFJKGSV-UHFFFAOYSA-N	302.338	1.734	5	30	DDBC	
COC(=O)CS[C@@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21	169941	YGEHDCKICFQHGT-SECBINFHSA-N	317.344	1.329	5	30	DDBC	
O=C(NC(=S)NN1CCCCC1)c1csc([N+](=O)[O-])c1	143316	ULTYPEXTGRFFQO-UHFFFAOYSA-N	314.392	1.662	5	30	DDBC	
O=c1ccc2ccc(OCC[N+]34CCC(CC3)[C@@H](O)C4)cc2o1	33894832	FUNALYLKAWLZST-LWGFOQHQSA-N	316.377	1.773	5	30	DDBC	
O=C(OCCNc1ccc([N+](=O)[O-])cn1)c1ccc([N+](=O)[O-])o1	20413241	NXCJXULEOBNDOE-UHFFFAOYSA-N	322.233	1.760	5	30	DDBC	
O=c1ccc2ccc(OCC[N+]34CCC(CC3)[C@H](O)C4)cc2o1	33894831	FUNALYLKAWLZST-ZHTDJMBKSA-N	316.377	1.773	5	30	DDBC	
CC(C)NC(=S)N1CCCN(c2ncccc2[N+](=O)[O-])CC1	20223618	YRPVZSMIAVUSQX-UHFFFAOYSA-N	323.422	1.785	5	30	DDBC	
O=C(C1CCC1)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1	20405976	QWGHIRUOLKNJIN-UHFFFAOYSA-N	304.350	1.829	5	30	DDBC	
O=C1CN(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)N1	33875040	LWLAPCJDLIQABQ-UHFFFAOYSA-N	304.287	1.775	5	30	DDBC	
O=C(NC[C@@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1	154090	YJYDYFCJQVOWGK-CQSZACIVSA-N	316.313	1.765	5	30	DDBC	
CCOC(=O)[C@@H](C#N)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12	87434	NQKQVPHAEFZHRQ-JTQLQIEISA-N	315.285	1.617	5	30	DDBC	
COC(=O)[C@]1(O)C=CC=C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	2265351935	OEGTWSNURVNJDP-DOMZBBRYSA-N	319.269	1.150	5	30	DDBC	
O=C(O)CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O	4381589	UUKPZTCALHTJEN-UHFFFAOYSA-N	300.226	1.429	5	30	DDBC	
COC(=O)CS[C@H]1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21	169939	YGEHDCKICFQHGT-VIFPVBQESA-N	317.344	1.329	5	30	DDBC	
CC(=O)OCC1(C[N+](C)(C)C)COC(c2ccccc2)OC1	604934839	NHUWDBQHXZLXMS-UHFFFAOYSA-N	308.398	1.988	5	30	DDBC	
CCC1(C2OCOCO2)CNC(CC[N+](C)(CC)CC)NC1	223621344	KFBHVGZRGQDFFF-UHFFFAOYSA-N	316.466	1.083	5	30	DDBC	
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(N)=O	93131	AUMLDFRQRIEROX-UHFFFAOYSA-N	305.084	1.473	5	30	DDBC