smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1	255986286	LTSBWQNHBHAHAW-OJUAWKFGSA-N	444.393	-1.789	5	40	IABB	in-vitro
CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	8830383	LXUWMPMKSUHMNQ-AWEZNQCLSA-N	429.455	-1.264	5	40	IABB	
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccccc2[N+](=O)[O-])(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	87492952	HWBGFIGDTJBVQD-ZLVOJWICSA-N	430.366	-1.877	5	40	IABB	
CC(=O)O[C@@H](CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](CO)OC(C)=O	5544801	OPJYACJBEGQYHO-HOSYDEDBSA-N	431.358	-1.540	5	40	IABB	
COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@H](O)[C@@H](O)CO)O1	255986287	LTSBWQNHBHAHAW-ZAQXRACLSA-N	444.393	-1.789	5	40	IABB	in-vitro
CC(=O)O[C@H](CO)[C@H](OC(C)=O)[C@@H](CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-])OC(C)=O	17175127	OPJYACJBEGQYHO-CKYFFXLPSA-N	431.358	-1.540	5	40	IABB	
O=c1nc2n(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1	4430767	LHNVPCMZPVIZRT-XKAARJIMSA-N	447.231	-1.673	5	40	IABB	
COc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1[N+](=O)[O-]	25389876	BYWWTPFLOSIUPR-UHFFFAOYSA-N	449.376	-1.261	5	40	IABB	
COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](O)CO)O1	97973579	LTSBWQNHBHAHAW-QPMXBGOESA-N	444.393	-1.789	5	40	IABB	in-vitro
O=C1NC[C@H]2CN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CCN2C1=O	79046663	JFABAXGATNNXFW-LBPRGKRZSA-N	439.450	-1.237	5	40	IABB	
O=c1nc2n(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1	4430768	LHNVPCMZPVIZRT-FPQZTECRSA-N	447.231	-1.673	5	40	IABB	
O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1	4430765	LHNVPCMZPVIZRT-JULQROHOSA-N	447.231	-1.673	5	40	IABB	
CC(=O)O[C@H]([C@@H](CO)OC(C)=O)[C@@H](CNc1nc(N)[nH]c(=O)c1[N+](=O)[O-])OC(C)=O	17175125	OPJYACJBEGQYHO-FOGDFJRCSA-N	431.358	-1.540	5	40	IABB	
O=[N+]([O-])N(COCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])COCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	100896992	YHIROPVRYKUJND-UHFFFAOYSA-N	448.170	-2.604	5	40	IABB	
CC(=O)O[C@@H](CNc1nc(N)nc(O)c1[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](CO)OC(C)=O	16952282	OPJYACJBEGQYHO-UMNHJUIQSA-N	431.358	-1.128	5	40	IABB	
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc([N+](=O)[O-])cc2)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	32303435	OICUZSPXIJAAEA-WTUOYXTGSA-N	430.366	-1.877	5	40	IABB	in-vitro
COC(=O)[C@]1(Oc2ccc([N+](=O)[O-])cc2)C[C@H](O)[C@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	255986285	LTSBWQNHBHAHAW-DCXPXDSUSA-N	444.393	-1.789	5	40	IABB	in-vitro
O=c1nc2n(C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1	4430766	LHNVPCMZPVIZRT-VCDKRKBESA-N	447.231	-1.673	5	40	IABB	
O=C(Cn1cc([N+](=O)[O-])cn1)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	12360646	RLSREWJDINUTTF-UHFFFAOYSA-N	434.329	-1.127	5	40	IABB	
COC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OC	9600325	DNURXYJITUGDSZ-ZDUSSCGKSA-N	446.438	-1.207	5	40	IABB	
CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	8830382	LXUWMPMKSUHMNQ-CQSZACIVSA-N	429.455	-1.264	5	40	IABB	
O=C1NC[C@@H]2CN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CCN2C1=O	79046656	JFABAXGATNNXFW-GFCCVEGCSA-N	439.450	-1.237	5	40	IABB	
COC(CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OC	9600324	DNURXYJITUGDSZ-CYBMUJFWSA-N	446.438	-1.207	5	40	IABB