smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)N[C@@H]1[C@H](Sc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O	256012269	XXHJAPWYKMBYHF-ITGHMWBKSA-N	358.372	-0.369	5	50	FBBA	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(C)(=O)=O)CC3)cc21	8683747	BTNGVUMWLSCRLL-UHFFFAOYSA-N	369.403	-0.133	5	50	FBBA	
Cn1nc([N+](=O)[O-])nc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C	1876225	YZGKZAFJFYTIBK-UHFFFAOYSA-N	352.336	-0.841	5	50	FBBA	
CC(=O)N[C@@H]1[C@H](Sc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@H]1O	256012267	XXHJAPWYKMBYHF-BJJPWKGXSA-N	358.372	-0.369	5	50	FBBA	
Cn1ncc(C(=O)O)c1C(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	20616602	LDAXLKKQGVHJFU-AAEUAGOBSA-N	364.314	-0.149	5	50	FBBA	
CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])cnn3C)[C@H]2SC1	2785742	OCDBWEBUOISLDF-JVXZTZIISA-N	367.343	-0.300	5	50	FBBA	
CNS(=O)(=O)c1ccc(N2CC[C@H]3C(=O)NC(=O)[C@H]3C2)c([N+](=O)[O-])c1	366077045	HGVZKPDIENPMSK-ZJUUUORDSA-N	368.371	-0.398	5	50	FBBA	
N=C(N)NCCC[C@@H](NC(=O)CN)C(=O)Nc1ccc([N+](=O)[O-])cc1	4545953	AZZRYXNWFZSSTO-LLVKDONJSA-N	351.367	-0.760	5	50	FBBA	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(CCO)CCO)c2cc1C	43214974	BJTUJKABPAQQHJ-UHFFFAOYSA-N	373.413	-0.512	5	50	FBBA	
O=C1CC[C@H](NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1	1859461097	RIBPHQZDJPDCRL-JTQLQIEISA-N	360.282	-0.888	5	50	FBBA	
COc1cc(/C=C\[N+](=O)[O-])ccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	106383503	VLHYYNTWHBRKNT-WSIDXWFJSA-N	357.315	-0.879	5	50	FBBA	
NC(=O)c1cc([C@@H]2CCCN(C[C@H](O)Cn3cc([N+](=O)[O-])cn3)C2)n[nH]1	266157320	IDUMPQGRQSOXKJ-PWSUYJOCSA-N	363.378	-0.146	5	50	FBBA	
Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)NC2=NC3=NC(=O)CCN3N2)c1	2325852422	FAHQWSWZEHMXHN-UHFFFAOYSA-N	366.359	-0.048	5	50	FBBA	
Cc1ccc(S(=O)(=O)NC2=NC3=NC(=O)CCN3N2)c(C)c1[N+](=O)[O-]	2325852690	OJYUUHUYUOWNRL-UHFFFAOYSA-N	366.359	-0.048	5	50	FBBA	
CNS(=O)(=O)c1ccc(N2CC[C@@H]3C(=O)NC(=O)[C@@H]3C2)c([N+](=O)[O-])c1	366077044	HGVZKPDIENPMSK-VHSXEESVSA-N	368.371	-0.398	5	50	FBBA	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc([N+](=O)[O-])cc2)n(C)c1=O	3899577	COUSVNDSKHBOSH-UHFFFAOYSA-N	358.314	-0.019	5	50	FBBA	biogenic
COC[C@@H](O)CN(C)c1nc(C)c([N+](=O)[O-])c(N(C)C[C@@H](O)COC)n1	222016818	WAVIUPNAGLASHS-NEPJUHHUSA-N	373.410	-0.420	5	50	FBBA	
O=c1c2ccc3c(=O)n(CCO)c(=O)c4ccc(c(=O)n1CCO)c2c34	4031813	MZRBMCMUBGMVPD-UHFFFAOYSA-N	354.318	-0.950	5	50	FBBA	
Nc1nonc1C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	2875933	RIRVFINKYNLLJF-UHFFFAOYSA-N	356.320	-0.732	5	50	FBBA	
NC(=O)c1cc([C@H]2CCCN(C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)C2)n[nH]1	266157313	IDUMPQGRQSOXKJ-CMPLNLGQSA-N	363.378	-0.146	5	50	FBBA	
O=C(NCCCN1CCOCC1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	12360643	HGJQDPADJAWVAU-UHFFFAOYSA-N	365.350	-0.325	5	50	FBBA	
N=C(N)NCCC[C@H](NC(=O)CN)C(=O)Nc1ccc([N+](=O)[O-])cc1	4545954	AZZRYXNWFZSSTO-NSHDSACASA-N	351.367	-0.760	5	50	FBBA	
CC(=O)N[C@@H]1[C@H](Sc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O	256012268	XXHJAPWYKMBYHF-HTOAHKCRSA-N	358.372	-0.369	5	50	FBBA	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])cnn3C)[C@@H]2SC1	2785743	OCDBWEBUOISLDF-KRTXAFLBSA-N	367.343	-0.300	5	50	FBBA	
CC(=O)Nc1nnc(S(=O)(=O)NC(=O)NC[C@@H]2C[C@H]2[N+](=O)[O-])s1	1875331189	ULZJZIBNHYZBJB-NTSWFWBYSA-N	364.365	-0.850	5	50	FBBA	
Cn1ncc(C(=O)O)c1C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	20616608	LDAXLKKQGVHJFU-DGCLKSJQSA-N	364.314	-0.149	5	50	FBBA	
CC(=O)N[C@@H]1[C@H](Sc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@H]1O	256012270	XXHJAPWYKMBYHF-QMVSFRDZSA-N	358.372	-0.369	5	50	FBBA	
COC[C@H](O)CN(C)c1nc(C)c([N+](=O)[O-])c(N(C)C[C@@H](O)COC)n1	222016876	WAVIUPNAGLASHS-VXGBXAGGSA-N	373.410	-0.420	5	50	FBBA	
O=C1CC[C@@H](NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1	1859460671	DVFJVXITCSTXFV-SECBINFHSA-N	374.309	-0.498	5	50	FBBA	
CNS(=O)(=O)c1ccc(N2CC[C@H]3C(=O)NC(=O)[C@@H]3C2)c([N+](=O)[O-])c1	366077042	HGVZKPDIENPMSK-NXEZZACHSA-N	368.371	-0.398	5	50	FBBA	
NC(=O)c1cc([C@H]2CCCN(C[C@H](O)Cn3cc([N+](=O)[O-])cn3)C2)n[nH]1	266157316	IDUMPQGRQSOXKJ-JQWIXIFHSA-N	363.378	-0.146	5	50	FBBA	
Cn1ncc(C(=O)O)c1C(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	20616604	LDAXLKKQGVHJFU-YPMHNXCESA-N	364.314	-0.149	5	50	FBBA	
NC(=O)c1cc([C@@H]2CCCN(C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)C2)n[nH]1	266157323	IDUMPQGRQSOXKJ-ZYHUDNBSSA-N	363.378	-0.146	5	50	FBBA	
Cn1cc(C(=O)O)c(C(=O)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n1	20616089	SPMLWKMVSCZMMW-YPMHNXCESA-N	364.314	-0.149	5	50	FBBA	
CNS(=O)(=O)c1ccc(N2CC[C@@H]3C(=O)NC(=O)[C@H]3C2)c([N+](=O)[O-])c1	366077043	HGVZKPDIENPMSK-UWVGGRQHSA-N	368.371	-0.398	5	50	FBBA	
O=C1CC[C@@H](NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1	1859461098	RIBPHQZDJPDCRL-SNVBAGLBSA-N	360.282	-0.888	5	50	FBBA	
Cn1c(=O)c2nc3ccc(NC(=O)CCC(=O)O)cc3nc2n(C)c1=O	1228678	FSTPRIUQSFLBJH-UHFFFAOYSA-N	357.326	-0.016	5	50	FBBA	biogenic
O=C(NCCCN1CCOCC1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1	12428317	FCNHTZAFJCNOHD-UHFFFAOYSA-N	365.350	-0.325	5	50	FBBA	
Cn1cc(C(=O)O)c(C(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)n1	20616093	SPMLWKMVSCZMMW-DGCLKSJQSA-N	364.314	-0.149	5	50	FBBA	
Cn1cc([N+](=O)[O-])c(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)n1	408053704	OZAAYTWPUXFUIW-ZJUUUORDSA-N	355.326	-0.260	5	50	FBBA	
Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc([N+](=O)[O-])c2)n(C)c1=O	1189695	CVWMZIANYUVHCU-UHFFFAOYSA-N	358.314	-0.019	5	50	FBBA	
Cn1ncc(C(=O)O)c1C(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	20616606	LDAXLKKQGVHJFU-WCQYABFASA-N	364.314	-0.149	5	50	FBBA	
Cn1ncc2c1ncn1nc(-c3ccn(Cn4cnc([N+](=O)[O-])n4)n3)nc21	2802531	VPFPAEWNCGRQLF-UHFFFAOYSA-N	366.305	-0.120	5	50	FBBA	
CN1CCN(S(=O)(=O)c2ccc(O[C@H]3CNOC3)c([N+](=O)[O-])c2)CC1	253431506	VYIMTQWUIJOQAC-NSHDSACASA-N	372.403	-0.187	5	50	FBBA	
Cn1cc(C(=O)O)c(C(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n1	20616087	SPMLWKMVSCZMMW-AAEUAGOBSA-N	364.314	-0.149	5	50	FBBA	
CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])cnn3C)[C@@H]2SC1	2785741	OCDBWEBUOISLDF-MADCSZMMSA-N	367.343	-0.300	5	50	FBBA	
O=C1CC[C@H](NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1	1859460672	DVFJVXITCSTXFV-VIFPVBQESA-N	374.309	-0.498	5	50	FBBA	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])cnn3C)[C@H]2SC1	2785744	OCDBWEBUOISLDF-JMCQJSRRSA-N	367.343	-0.300	5	50	FBBA	
CNC(=O)C(=O)NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1	19774971	SADZUEHDWVSSKA-UHFFFAOYSA-N	363.374	-0.785	5	50	FBBA	
CNC(=O)C(=O)NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	19831419	XXVLRUWMRIMQDD-UHFFFAOYSA-N	363.374	-0.785	5	50	FBBA	
Cn1cc(C(=O)O)c(C(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)n1	20616091	SPMLWKMVSCZMMW-WCQYABFASA-N	364.314	-0.149	5	50	FBBA