smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)[S@@](=O)Nc1c(Nc2ccc([N+](=O)[O-])cc2)c(=O)c1=O	2048487693	CQBMYYUPAMNNHF-HSZRJFAPSA-N	337.357	1.809	5	30	EDBC	
Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)O	199944978	YBAQDUMZKYHASY-UHFFFAOYSA-N	337.313	1.676	5	30	EDBC	
O=C1c2ccccc2C(=O)N1[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	174048	OXGKHXMLXGRJQR-CABCVRRESA-N	342.307	1.285	5	30	EDBC	
Nc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1	20413338	ACJCAQBBDIICPZ-UHFFFAOYSA-N	327.344	1.534	5	30	EDBC	
O=C1c2ccccc2C(=O)N1[C@H](CO)Cc1ccc([N+](=O)[O-])cc1	79016704	QHRFKVUKNJKPNY-ZDUSSCGKSA-N	326.308	1.794	5	30	EDBC	
O=C1c2ccccc2C(=O)N1[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	174044	OXGKHXMLXGRJQR-HUUCEWRRSA-N	342.307	1.285	5	30	EDBC	
CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc([N+](=O)[O-])cc1	190144	NBDYOJWEHHTQFG-GFCCVEGCSA-N	330.304	1.433	5	30	EDBC	
CCN(CC)CCNC(=O)C[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2O1	2005636	QMFWKFVBWQSQEE-INIZCTEOSA-N	337.376	1.930	5	30	EDBC	
COc1ccc(CO[C@@H](O)CO)c2nc3cccc(C(=O)O)c3nc12	6018121	ZJHVCMQHJHPGMZ-CYBMUJFWSA-N	344.323	1.317	5	30	EDBC	biogenic,in-vitro
CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc([N+](=O)[O-])cc1	190142	NBDYOJWEHHTQFG-LBPRGKRZSA-N	330.304	1.433	5	30	EDBC	
CCOC(=O)C(C(=O)OCC)C(=O)c1ccc(F)cc1[N+](=O)[O-]	95829252	OAQIJHWWDSEJDY-UHFFFAOYSA-N	327.264	1.659	5	30	EDBC	in-vitro
CCN(CC)CCNC(=O)C[C@]1(C)Oc2ccc([N+](=O)[O-])cc2O1	2005637	QMFWKFVBWQSQEE-MRXNPFEDSA-N	337.376	1.930	5	30	EDBC	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	5160379	QATYPERFLZVAKG-INIZCTEOSA-N	343.339	1.986	5	30	EDBC	
CNC(=O)c1ccccc1[S@@](=O)c1ccc([N+](=O)[O-])cc1C(=O)O	4301000	FUJHSPRKWXXXPI-DEOSSOPVSA-N	348.336	1.819	5	30	EDBC	
O=C(O)[C@@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2NC1=O	5850731	JPEUYYKTUFRADV-CQSZACIVSA-N	325.280	1.838	5	30	EDBC	in-man
O=C1c2ccccc2C(=O)N1[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	174043	OXGKHXMLXGRJQR-LSDHHAIUSA-N	342.307	1.285	5	30	EDBC	
O=[N+]([O-])c1ccc(OC[C@H](O)CNCc2ccc3c(c2)OCO3)cc1	119216	UEROOYQDAGMXDY-CQSZACIVSA-N	346.339	1.853	5	30	EDBC	
CC(C)(C)OC(=O)N1CCC([C@@H]2NC(=O)CC[C@H]2[N+](=O)[O-])CC1	238853594	KIMYPMQKIANAFM-YPMHNXCESA-N	327.381	1.557	5	30	EDBC	
O=C1c2ccccc2C(=O)N1[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	174046	OXGKHXMLXGRJQR-GJZGRUSLSA-N	342.307	1.285	5	30	EDBC	
CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	5160470	QATYPERFLZVAKG-MRXNPFEDSA-N	343.339	1.986	5	30	EDBC	
COCCCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1	20405982	QKFVCOTUBXCQNU-UHFFFAOYSA-N	339.421	1.023	5	30	EDBC	
CC(=O)N[C@@H](COC(C)=O)[C@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1	3120273	KNSXYRXZNHCHFZ-LSDHHAIUSA-N	338.316	1.267	5	30	EDBC	
COC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)[nH]c1N1CCOCC1	32286849	ILECQGRUPIPEOH-UHFFFAOYSA-N	332.316	1.608	5	30	EDBC	
Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)O	38653842	PLLCVXOUKOLTLC-UHFFFAOYSA-N	337.313	1.676	5	30	EDBC	
COc1cc(C(=O)N2CCOCC2)c([N+](=O)[O-])c(OC)c1OC	5998813	ZTRGBFFAXYVNSM-UHFFFAOYSA-N	326.305	1.093	5	30	EDBC	
O=c1cc2c(cc1O)c1c3cc(=O)c(O)cc3c2c2cc(=O)c(=O)cc21	2265385744	MRVUBWTXJAQIHK-UHFFFAOYSA-N	344.278	1.465	5	30	EDBC	
O=[N+]([O-])c1ccc(OC[C@@H](O)CNCc2ccc3c(c2)OCO3)cc1	119220	UEROOYQDAGMXDY-AWEZNQCLSA-N	346.339	1.853	5	30	EDBC	
COc1ccc(CO[C@H](O)CO)c2nc3cccc(C(=O)O)c3nc12	6018120	ZJHVCMQHJHPGMZ-ZDUSSCGKSA-N	344.323	1.317	5	30	EDBC	biogenic,in-vitro
Nc1cc(=O)n(Cc2ccccc2)c(=O)n1-c1cccc([N+](=O)[O-])c1	170905	LRZAGNYWHWUOFR-UHFFFAOYSA-N	338.323	1.538	5	30	EDBC	
CN(CCCCCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1	38612211	FNZCXSFVSXSDFY-UHFFFAOYSA-N	330.362	1.860	5	30	EDBC	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)O[C@H]1CCCNC1=C[N+](=O)[O-])OC2=O	2265272077	UUETUZDEZSKSSA-XZJROXQQSA-N	338.360	1.522	5	30	EDBC	
CC(C)(C)OC(=O)NCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]	139670007	HOPYHTPNPDFBGF-UHFFFAOYSA-N	327.312	1.988	5	30	EDBC	
CC(=O)N[C@H](COC(C)=O)[C@@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1	3120276	KNSXYRXZNHCHFZ-CABCVRRESA-N	338.316	1.267	5	30	EDBC	
COC(=O)C(C(=O)OC)c1ccc(C(OC)OC)cc1[N+](=O)[O-]	642881811	IRDDBGLQYQLXPX-UHFFFAOYSA-N	327.289	1.316	5	30	EDBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NCCCn1ccnc1	2161634	MYVOMTWQWVVHBR-UHFFFAOYSA-N	334.332	1.629	5	30	EDBC	
O=C(O)[C@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2NC1=O	4214169	JPEUYYKTUFRADV-AWEZNQCLSA-N	325.280	1.838	5	30	EDBC	in-man
CNC(=O)c1ccccc1[S@](=O)c1ccc([N+](=O)[O-])cc1C(=O)O	134011	FUJHSPRKWXXXPI-XMMPIXPASA-N	348.336	1.819	5	30	EDBC	
CC(=O)N[C@@H](COC(C)=O)[C@@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1	3120275	KNSXYRXZNHCHFZ-GJZGRUSLSA-N	338.316	1.267	5	30	EDBC	
NNS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1	4300333	YAVGVJLIZLGHEY-UHFFFAOYSA-N	326.359	1.293	5	30	EDBC	
CC(=O)N[C@H](COC(C)=O)[C@H](OC(C)=O)c1ccc([N+](=O)[O-])cc1	3120274	KNSXYRXZNHCHFZ-HUUCEWRRSA-N	338.316	1.267	5	30	EDBC	
CCN(CC)CCNC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1O	2009221	VGIZFCODQYHHLZ-UHFFFAOYSA-N	339.348	1.159	5	30	EDBC