smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CC(=O)N1CCC[C@@H]([N@+]2([O-])N=C(c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	2242137806	WHNVUBNAXFVNTG-WTPASJBYSA-N	456.506	3.599	5	30	JHBC	
O=[N+]([O-])c1ccsc1N1CCS(=NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1	8648432	MAQBDRBSLPUIKB-UHFFFAOYSA-N	454.382	3.974	5	30	JHBC	
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C	1031351	YUKVQHVJCWVYEE-UHFFFAOYSA-N	452.261	3.953	5	30	JHBC	
Cc1cc(C)c(-n2c(SCc3nc(COc4ccc([N+](=O)[O-])cc4)no3)n[nH]c2=O)c(C)c1	8636770	ROHJPOBKJATRNJ-UHFFFAOYSA-N	468.495	3.648	5	30	JHBC	
Cc1ccc(OS(=O)(=O)c2cc(Br)c(Br)s2)c([N+](=O)[O-])n1	6133748	YRXBDQVGHJXKHS-UHFFFAOYSA-N	458.109	3.652	5	30	JHBC	
O=[N+]([O-])c1ccc(OC[C@H](O)CN2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1	8616609	IOMCDXVULWOIFV-QGZVFWFLSA-N	462.959	3.810	5	30	JHBC	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1	1023742	IZETYSMSNUOVFZ-UHFFFAOYSA-N	452.945	3.759	5	30	JHBC	
CN[C@@H]1C[C@@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O	136463717	PBCZSGKMGDDXIJ-VDKBNTJGSA-N	482.540	3.845	5	30	JHBC	
CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O	27319108	PBCZSGKMGDDXIJ-YODCGEJZSA-N	482.540	3.845	5	30	JHBC	
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccc5)cc4c(=O)c3c2)cn1	95584345	RNCJZICHSLSZBP-UHFFFAOYSA-N	470.554	3.768	5	30	JHBC	
Cc1ccc2nc3c(cc2c1)c(=O)n(C)c1c3c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1	1036826	PWASDNUUSQBYSH-UHFFFAOYSA-N	460.493	3.850	5	30	JHBC	
Cc1ccc(S(=O)(=O)CCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1	20421586	PJXOFLUBINPUJS-UHFFFAOYSA-N	457.474	3.518	5	30	JHBC	
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(F)cc(F)cc1F	1031343	MMOSQWKXGLGKQK-UHFFFAOYSA-N	478.177	3.754	5	30	JHBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cc(Br)cc1C	1023890	BDIPNNDRSJOPTK-UHFFFAOYSA-N	452.261	3.953	5	30	JHBC	
O=[N+]([O-])c1ccc(OC[C@@H](O)CN2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1	1023762	IOMCDXVULWOIFV-KRWDZBQOSA-N	462.959	3.810	5	30	JHBC	
O=C(NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1Cl	8626608	WYIKGCUMKQMMFC-UHFFFAOYSA-N	456.808	3.939	5	30	JHBC	
COc1c(Br)cc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)cc1Br	1047359	JDQSEDPWHSBJEL-UHFFFAOYSA-N	469.093	3.830	5	30	JHBC	
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccc(Cl)cc1	3118313	VNJCBMIJLXJXDN-UHFFFAOYSA-N	453.881	3.849	5	30	JHBC	
Cc1ccc(Oc2ncccc2NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c2c1CCC2	8628210	QJBUCPSOJHFZAY-UHFFFAOYSA-N	488.548	3.735	5	30	JHBC	
Cn1c(=O)c2cc3cc(F)ccc3nc2c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21	1044068	KJKOQBNKXRBSFT-UHFFFAOYSA-N	464.456	3.681	5	30	JHBC	
CCOC(=O)Cc1nn(Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(=O)c2ccccc12	1046838	PUYFFJVBFZEEGY-UHFFFAOYSA-N	450.476	3.582	5	30	JHBC	
C[C@@H](OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1	1857775376	NWGZZGNICQFUHV-OAHLLOKOSA-N	460.427	3.906	5	30	JHBC	
Cn1c(Sc2ccc([N+](=O)[O-])c(Sc3nnc(C(F)(F)F)n3C)n2)nnc1C(F)(F)F	12369242	RMSGRXPWXNFJFJ-UHFFFAOYSA-N	486.383	3.587	5	30	JHBC	
Cn1c(=O)c2c3nc4ccc(-c5ccccc5)cc4cc3c(=O)n(-c3ccccc3)c2n(C)c1=O	1044360	RNZZJLBBRXUERJ-UHFFFAOYSA-N	460.493	3.757	5	30	JHBC	
CCOC(=O)c1cnn(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)c1C(F)(F)F	1027808	LWHFMKDUQXQEPY-UHFFFAOYSA-N	491.304	3.880	5	30	JHBC	
O=[N+]([O-])c1ccc(N2CCCN(C(=S)Nc3ccc(F)cc3Br)CC2)nc1	12338945	AHNGFASMIDSEBA-UHFFFAOYSA-N	454.325	3.801	5	30	JHBC	
CN[C@@H]1C[C@@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O	104889511	PBCZSGKMGDDXIJ-NAZMMJNKSA-N	482.540	3.845	5	30	JHBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	12339313	MGFXSPGDRASUBA-UHFFFAOYSA-N	459.198	3.789	5	30	JHBC	
CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	85598852	POTTVLREWUNNRO-HELLXTJESA-N	480.524	3.994	5	30	JHBC	biogenic
COc1ccc2nc3c(cc2c1)c(=O)n(C)c1c3c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1	1042200	SQUVLVHUBWKFGY-UHFFFAOYSA-N	476.492	3.550	5	30	JHBC	
COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(F)cccc1F	1031347	ICYZUKRHNKPACK-UHFFFAOYSA-N	460.187	3.615	5	30	JHBC