smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1c(C(=O)CSc2ccccn2)c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]	3131731	DTIPKLWZGDKXDT-UHFFFAOYSA-N	403.460	4.787	5	30	HJBC	
Cc1cccc(C(=O)Oc2c(Br)cc(C(F)(F)F)cc2[N+](=O)[O-])c1	1042528	ATVWYWINJASMJD-UHFFFAOYSA-N	404.138	4.904	5	30	HJBC	
O=C1C[C@@](/C=C/c2ccccc2)(Nc2ccc([N+](=O)[O-])cc2)C(=O)N1C1CCCCC1	4333559	XPRNRZUXCBVSGK-RFAWQRTRSA-N	419.481	4.551	5	30	HJBC	
CC(C)=CCOc1c(C)cc2oc3c(C[C@@H]4OC4(C)C)ccc(O)c3c(=O)c2c1CO	14827612	ROWGCYHEZVANDZ-IBGZPJMESA-N	424.493	4.517	5	30	HJBC	biogenic,in-vitro
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCN(C(=S)Nc2ccccc2)CC1	8616567	UYRVBECRWRBEOK-UHFFFAOYSA-N	424.448	4.523	5	30	HJBC	
O=C(NC(=S)N1CCCCC1)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1	1047386	CWNPFUZAPRHZPM-UHFFFAOYSA-N	419.890	4.541	5	30	HJBC	
CC(C)NC(=O)NC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1	1047338	KAPNTAPDFCWKJR-UHFFFAOYSA-N	412.229	4.542	5	30	HJBC	
Cc1cc(-c2nnc(COc3ccc4c(c3C)OC(C)(C)CC4=O)o2)ccc1[N+](=O)[O-]	1043303	KKFCZSFXSXKYEK-UHFFFAOYSA-N	423.425	4.584	5	30	HJBC	
O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	1036285	WEMPXLSEJQDIQU-UHFFFAOYSA-N	422.821	4.980	5	30	HJBC	
O=C1NC(=O)C(=Cc2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)S1	2265279725	BILDSJONPOTAMI-UHFFFAOYSA-N	410.329	4.730	5	30	HJBC	
CC(C)=CCOc1c(C)cc2oc3c(C[C@H]4OC4(C)C)ccc(O)c3c(=O)c2c1CO	14827614	ROWGCYHEZVANDZ-LJQANCHMSA-N	424.493	4.517	5	30	HJBC	biogenic,in-vitro
O=[N+]([O-])c1ccc(Br)cc1-c1c[nH]c(Br)c1Br	13449807	ODHIIACYHYEABI-UHFFFAOYSA-N	424.874	4.877	5	30	HJBC	biogenic
O=[N+]([O-])c1ccccc1SCc1nnc(S)n1-c1cccc(C(F)(F)F)c1	3179756	WOIAVOUVKRGLSF-UHFFFAOYSA-N	412.418	4.775	5	30	HJBC	
COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4	5854633	JUHXHWKPHWGZKL-UHFFFAOYSA-N	410.466	4.978	5	30	HJBC	endogenous,in-man
O=C1C[C@](/C=C/c2ccccc2)(Nc2ccc([N+](=O)[O-])cc2)C(=O)N1C1CCCCC1	4333557	XPRNRZUXCBVSGK-QDEBQFNMSA-N	419.481	4.551	5	30	HJBC	
CCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1	2265366055	SJHUJFHOXYDSJY-UHFFFAOYSA-N	410.518	4.666	5	30	HJBC	
COC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCCC2	6126386	RVKZTLNSABGNQO-UHFFFAOYSA-N	408.863	4.618	5	30	HJBC	
O=C(Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1F	1042530	ZLZBTHFRMVBNIT-UHFFFAOYSA-N	408.101	4.734	5	30	HJBC	
O=C1O[C@@H](Nc2ccccc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21	3185766	ZPYAMKCGJVVZCE-LJQANCHMSA-N	423.406	4.935	5	30	HJBC	
CCN(CC)CCOc1ccc2cc3ccc(OCCN(CC)CC)cc3nc2c1	5139334	BHPCYWKICVHWTQ-UHFFFAOYSA-N	409.574	4.829	5	30	HJBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	8616853	XBVHDRFDPMYMGI-UHFFFAOYSA-N	410.230	4.980	5	30	HJBC	
C[N+]1(CC=Cc2ccccc2)CC[N+](C)(Cc2ccc(Br)cc2)CC1	2265279751	KIPIYDVSVZHPKC-UHFFFAOYSA-N	401.392	4.569	5	30	HJBC	
O=C(Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1c(F)cccc1Cl	2162741	GWTGJXPGRNWJSG-UHFFFAOYSA-N	408.647	4.534	5	30	HJBC	
O=C(Nc1cccc(Cl)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F	1027119	WVAFKVHWCUTRGC-UHFFFAOYSA-N	410.739	4.705	5	30	HJBC	
CNc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-]	33605631	WWXFIBXWRNTLTE-UHFFFAOYSA-N	416.525	4.544	5	30	HJBC	
COc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-]	33607778	GDMKQKMDYSNLQY-UHFFFAOYSA-N	417.509	4.511	5	30	HJBC	
O=C1O[C@H](Nc2ccccc2Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21	3185764	ZPYAMKCGJVVZCE-IBGZPJMESA-N	423.406	4.935	5	30	HJBC	
COc1cc(Br)c(Br)cc1Oc1ccc([N+](=O)[O-])cc1	33608054	RJPFFSWADWMPCT-UHFFFAOYSA-N	403.026	4.921	5	30	HJBC	
Cc1ccc([N+](=O)[O-])cc1N(C(=O)OC(C)(C)C)c1nccc(-c2cccnc2)n1	22063462	WVHXRTOGRKVTRA-UHFFFAOYSA-N	407.430	4.828	5	30	HJBC	in-vitro
O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2cc([N+](=O)[O-])ccc21	4335998	MPIZJMUHOYPPNX-UHFFFAOYSA-N	404.266	4.835	5	30	HJBC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCCc3ccccc32)cc1	1034665	SWJHJLWSCYBCOP-UHFFFAOYSA-N	404.422	4.989	5	30	HJBC	
O=[N+]([O-])c1ccc(-n2ncc(-c3nnc(-c4cccs4)o3)c2C(F)(F)F)cc1	1027820	JUOMPZAPEOUXEM-UHFFFAOYSA-N	407.333	4.578	5	30	HJBC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc3cccc(C)c3c(=O)o2)cc1	1046873	MAZQNXRFYRYBCT-UHFFFAOYSA-N	404.378	4.873	5	30	HJBC	
Cc1ccccc1C(=O)Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]	1042529	YIMAVZXHQFIHIW-UHFFFAOYSA-N	404.138	4.904	5	30	HJBC	
O=[N+]([O-])c1ccc2[nH]c(-c3ccc(-c4nc5ccc([N+](=O)[O-])cc5[nH]4)cc3)nc2c1	44138680	QATDJSYGMWRYKZ-UHFFFAOYSA-N	400.354	4.590	5	30	HJBC	
Cc1ccsc1/C=C/c1ccnc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1	4365979	UPPIQNSXSCDWMD-DUXPYHPUSA-N	400.441	4.985	5	30	HJBC	
O=C(Nc1ccc(F)cc1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F	1027121	VDZIZRJBJDWWEK-UHFFFAOYSA-N	409.299	4.582	5	30	HJBC	
Cc1ccc(-c2nnc(-c3cnn(-c4ccc([N+](=O)[O-])cc4)c3C(F)(F)F)o2)cc1	1027813	BSAYBQLGKTYXLT-UHFFFAOYSA-N	415.331	4.825	5	30	HJBC	
Cc1ccc(NC(=O)Nc2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1F	1027122	FWURIVGMZILAGM-UHFFFAOYSA-N	423.326	4.891	5	30	HJBC	
COC(=O)c1cnc(Sc2ccccc2NC(=O)Nc2ccccc2)c([N+](=O)[O-])c1	12370034	IKDBZVHPLAAZJS-UHFFFAOYSA-N	424.438	4.572	5	30	HJBC	
O=C(NC(=O)N1CCCC1)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1	1047339	LCBUHJSJFZWBOU-UHFFFAOYSA-N	424.240	4.640	5	30	HJBC	
Cc1ccc(-n2c(C(=CNc3cccc(Cl)c3)[N+](=O)[O-])nnc2C(F)(F)F)cc1	2265278771	CICDAXUGFFWWDD-UHFFFAOYSA-N	423.782	4.935	5	30	HJBC	
O=C(Oc1ccc(Br)cc1C1SCCS1)c1ccc([N+](=O)[O-])o1	1047303	SHARKSLBDUKLFW-UHFFFAOYSA-N	416.274	4.648	5	30	HJBC