smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=[N+]([O-])c1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1	45390706	XNHDATKECHOISP-RKQHYHRCSA-N	340.288	-1.111	5	1	EABF	
O=[N+]([O-])c1cncn1CCS(=O)(=O)NCCOP(=O)(O)O	1772590603	OUBJBEVHGWIFHB-UHFFFAOYSA-N	344.242	-1.180	5	1	EABF	
Cc1cn([C@H]2C[C@H](O)[C@@H](C[N+](C)(C)CCCO)O2)c(=O)[nH]c1=O	3842438	UUVDBKUZITWGHR-YNEHKIRRSA-O	328.389	-1.048	5	1	EABF	
O=[N+]([O-])c1nccn1CCS(=O)(=O)NCCOP(=O)(O)O	1772637807	AGNYXQSSFIYJIQ-UHFFFAOYSA-N	344.242	-1.180	5	1	EABF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](OP(=O)(O)O)O2)cc1[N+](=O)[O-]	25978047	GIKVWQUCGAUMPL-HBPOCXIASA-N	339.153	-1.840	5	1	EABF	
N[C@H](C(=O)O)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	1772582817	GWYGAMDEPSXMAK-YUMQZZPRSA-N	333.278	-1.262	5	1	EABF	
O=[N+]([O-])c1nccn1/C=C/COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	68245063	BPSQLAAFDMNNNB-TUPIVGSLSA-N	331.281	-1.922	5	1	EABF	
O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1cccc([N+](=O)[O-])c1	169692614	GKDLXKQKIOKGDM-ZTVLKNOQSA-N	328.277	-1.876	5	1	EABF	
O=[N+]([O-])c1cnn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	40406105	VYAFGFXAAIOYTG-WCTZXXKLSA-N	325.170	-1.480	5	1	EABF	
O=C(CC[N+](=O)[O-])O[C@H]1[C@H](O)[C@@H](n2ccc(=O)o2)O[C@@H](CO)[C@H]1O	238754707	YLYNLVXNYVWEKU-CAXGQTPXSA-N	348.264	-2.369	5	1	EABF	
O=[N+]([O-])c1nccn1C[C@@H](O)COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	68245046	JFELLIBDERGGMJ-MPVQUNCYSA-N	349.296	-3.031	5	1	EABF	
O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1	96282396	YWQBWLKLFWZEEH-OBPIAQAESA-N	342.304	-1.833	5	1	EABF	
N[C@H](C(=O)O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	1772582814	GWYGAMDEPSXMAK-JGVFFNPUSA-N	333.278	-1.262	5	1	EABF	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1	62260306	XAJUPNGKLHFUED-LDMBFOFVSA-N	346.248	-1.318	5	1	EABF	
Cn1c(=O)c2nc3c(=O)n(C)c(=O)n(CC(N)=O)c3nc2n(C)c1=O	1651645	VZXTYEQOZFVZAU-UHFFFAOYSA-N	347.291	-3.474	5	1	EABF	
O=C(N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1cccc([N+](=O)[O-])c1	169692615	GKDLXKQKIOKGDM-ZZZDWPBISA-N	328.277	-1.876	5	1	EABF	
O=[N+]([O-])c1nccn1C[C@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	68245049	JFELLIBDERGGMJ-XVWDQHCBSA-N	349.296	-3.031	5	1	EABF	
C[C@H](Cn1ncnn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O	43203527	YCMLMLLKBDWGDQ-SSDOTTSWSA-N	340.307	-1.319	5	1	EABF	
CO[C@@H]1O[C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174779	NPHNRPDRQOWCCE-MPLKPFFPSA-N	342.304	-1.221	5	1	EABF	
CONc1nc([N+](=O)[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49792970	HRMXJUIHGIGGQA-KQYNXXCUSA-N	342.268	-1.681	5	1	EABF	
O=[N+]([O-])c1nccn1C[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	68245051	JFELLIBDERGGMJ-RJRBEDEGSA-N	349.296	-3.031	5	1	EABF	
O=[N+]([O-])c1ccc([C@@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1	38965472	FYUHHVCQKVTVLN-GMDXDWKASA-N	342.304	-1.269	5	1	EABF	in-vitro
Cc1cc(C(=O)NC[C@@H]2N[C@H](CO)[C@H](O)[C@@H]2O)ccc1[N+](=O)[O-]	1772631569	FSFDIHNXPPQUBY-YGNMPJRFSA-N	325.321	-1.312	5	1	EABF	
O=[N+]([O-])c1nccn1CS(=O)(=O)NCCOP(=O)(O)O	1772632727	FDYYMXSCWVRKHY-UHFFFAOYSA-N	330.215	-1.223	5	1	EABF	
C[C@H](O)[C@@](C)(O)[C@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12	210519093	SQELQFHEBQYPIY-WNLAVCQNSA-N	331.365	-1.200	5	1	EABF	
O=C(N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1cccc([N+](=O)[O-])c1	89456337	GKDLXKQKIOKGDM-KSLZLVKMSA-N	328.277	-1.876	5	1	EABF	
O=C(N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-]	87722834	KKUXHDBJWSJHPC-KSLZLVKMSA-N	328.277	-1.876	5	1	EABF	
C[N+](C)(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	105082575	JKNAEXBSTWIWCV-IQEPQDSISA-N	325.349	-1.783	5	1	EABF	
O=C(CC[N+](=O)[O-])O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](n2ccc(=O)o2)[C@@H]1O	2356813660	YLYNLVXNYVWEKU-FBRIDRNKSA-N	348.264	-2.369	5	1	EABF	
O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc([N+](=O)[O-])c1	96282397	ITDUCNMVASMWPR-OBPIAQAESA-N	342.304	-1.833	5	1	EABF	
Nc1c([N+](=O)[O-])cnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	40898079	BXPNXALUNMZADS-UAKXSSHOSA-N	340.185	-1.898	5	1	EABF	
Cc1cn([C@H]2C[C@@H](O)[C@@H](C[N+](C)(C)CCCO)O2)c(=O)[nH]c1=O	27075063	UUVDBKUZITWGHR-JHJVBQTASA-O	328.389	-1.048	5	1	EABF	
C[N+](C)(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17324710	JKNAEXBSTWIWCV-QRKAXHLRSA-N	325.349	-1.783	5	1	EABF	
C[C@H](Cn1cnnn1)n1nnc2cc3c(=O)n(C)nnc3cc2c1=O	59185530	PKMGBNLSXPIURM-SSDOTTSWSA-N	340.307	-1.319	5	1	EABF	
O=[N+]([O-])c1cccc(CNC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	96282376	FHHHHNGDKULFGU-MEBFFEOJSA-N	328.321	-1.473	5	1	EABF	
Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	100030111	LXAVGGKBOLEOJT-QEOZKPFWSA-N	326.158	-1.941	5	1	EABF	in-vitro,metabolite
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356811227	JRSACOBIDKCJGV-BJJPWKGXSA-N	329.305	-1.316	5	1	EABF	
Cc1cn([C@@H]2C[C@H](O)[C@H](C[N+](C)(C)CCCO)O2)c(=O)[nH]c1=O	40700820	UUVDBKUZITWGHR-AVGNSLFASA-O	328.389	-1.048	5	1	EABF	
CO[C@H]1O[C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O	96174780	NPHNRPDRQOWCCE-JLDUMIBSSA-N	342.304	-1.221	5	1	EABF	
O=[N+]([O-])CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	145696329	JRSACOBIDKCJGV-RKQHYHRCSA-N	329.305	-1.316	5	1	EABF	
C[C@@H](O)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)(C)O	210518994	JUNWPSWVBFLVSM-VHGOQPJUSA-N	331.365	-1.200	5	1	EABF	
O=[N+]([O-])CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356811228	JRSACOBIDKCJGV-XHJNMGKDSA-N	329.305	-1.316	5	1	EABF	
Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	27102301	YVRCVGZPIYHJLU-DJSMDIAISA-N	340.185	-1.898	5	1	EABF	
O=c1nc2n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c3ccccc3nc-2c(=O)[nH]1	12495273	ATANIONNQLTUND-CKYFFXLPSA-N	348.315	-2.340	5	1	EABF	endogenous,in-man
NC(=O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1	16051393	BYSXBFJVGIOFBO-LNSPPBFMSA-N	344.276	-2.128	5	1	EABF	in-vivo
O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-]	87722835	KKUXHDBJWSJHPC-ONYIWYLUSA-N	328.277	-1.876	5	1	EABF	
C[N+](C)(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	254076627	JKNAEXBSTWIWCV-WOUKDFQISA-N	325.349	-1.783	5	1	EABF	
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	238757734	JRSACOBIDKCJGV-RGDJUOJXSA-N	329.305	-1.316	5	1	EABF	
CCOC(=O)[C@H]1O[C@@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	169339167	GTQVWKYBZPBUMA-VOQBNFLRSA-N	331.237	-2.373	5	1	EABF	
O=C(CC[N+](=O)[O-])O[C@@H]1[C@H](O)[C@H](CO)O[C@H](n2ccc(=O)o2)[C@@H]1O	2356813662	YLYNLVXNYVWEKU-XQFKGYICSA-N	348.264	-2.369	5	1	EABF	
O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1cccc([N+](=O)[O-])c1	89456339	GKDLXKQKIOKGDM-ONYIWYLUSA-N	328.277	-1.876	5	1	EABF	
O=C(CC[N+](=O)[O-])O[C@H]1[C@H](O)[C@H](n2ccc(=O)o2)O[C@@H](CO)[C@H]1O	2356813661	YLYNLVXNYVWEKU-MWAPLWLCSA-N	348.264	-2.369	5	1	EABF	
Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	13514749	YVRCVGZPIYHJLU-AFCXAGJDSA-N	340.185	-1.898	5	1	EABF	in-vitro
C[N+](C)(C)c1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17324712	JKNAEXBSTWIWCV-WJOUQXRDSA-N	325.349	-1.783	5	1	EABF	
O=[N+]([O-])c1ccc([C@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1	38965473	FYUHHVCQKVTVLN-YOVYLDAJSA-N	342.304	-1.269	5	1	EABF	in-vitro
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1	64252057	XAJUPNGKLHFUED-GCHJQGSQSA-N	346.248	-1.318	5	1	EABF	
O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)c1ccccc1[N+](=O)[O-]	87722831	KKUXHDBJWSJHPC-JPYZYGQNSA-N	328.277	-1.876	5	1	EABF	
O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)c1cccc([N+](=O)[O-])c1	89456334	GKDLXKQKIOKGDM-JPYZYGQNSA-N	328.277	-1.876	5	1	EABF	
NC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1	53684021	BYSXBFJVGIOFBO-BZNQNGANSA-N	344.276	-2.128	5	1	EABF	in-vivo
C[N+](C)(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	105082572	JKNAEXBSTWIWCV-NNXMZFEESA-N	325.349	-1.783	5	1	EABF	
C[C@@H](O)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)C(C)(C)O	38847199	JUNWPSWVBFLVSM-NJWHRBBNSA-N	331.365	-1.200	5	1	EABF	
O=C(N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-]	169692613	KKUXHDBJWSJHPC-ZZZDWPBISA-N	328.277	-1.876	5	1	EABF	
O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1[N+](=O)[O-]	169692612	KKUXHDBJWSJHPC-ZTVLKNOQSA-N	328.277	-1.876	5	1	EABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](n2ccc(=O)o2)[C@H](O)[C@@H](O)[C@@H]1O	210942443	ATRSDXLVPDHHDI-UJDFUTJXSA-N	348.264	-2.369	5	1	EABF	
O=[N+]([O-])c1ccc(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	473085213	VXBVEMJUBXYTAC-DGTMBMJNSA-N	329.305	-1.046	5	1	EABF	
CC(=O)N[C@@H]1[C@@H]([N+](C)(C)C)C=C(C(O)O)O[C@H]1[C@H](O)[C@H](O)CO	13802914	QDYQEUOIDZYTQR-IINAIABHSA-O	335.377	-3.127	5	1	EABF	
CO[C@@H]1O[C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O	96174781	NPHNRPDRQOWCCE-VXUPGSCNSA-N	342.304	-1.221	5	1	EABF	
O=[N+]([O-])CCc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	5574196	JRSACOBIDKCJGV-MRTXSQPYSA-N	329.305	-1.316	5	1	EABF	
CO[C@H]1O[C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@@H](O)[C@@H]1O	96174778	NPHNRPDRQOWCCE-SSKLVLDBSA-N	342.304	-1.221	5	1	EABF	
O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1	17002694	YMQMVONSQIWFNM-LZQZFOIKSA-N	345.264	-1.285	5	1	EABF	
O=C(N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)c1ccccc1[N+](=O)[O-]	87722829	KKUXHDBJWSJHPC-YHMTXAQFSA-N	328.277	-1.876	5	1	EABF	
O=C(/C=C/c1ccccc1[N+](=O)[O-])NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	1772647355	CAOMSSVCYFFXRT-MOBYJNANSA-N	337.332	-1.221	5	1	EABF	
O=[N+]([O-])c1cncn1CS(=O)(=O)NCCOP(=O)(O)O	1772570782	HTTJENKJFNXIQC-UHFFFAOYSA-N	330.215	-1.223	5	1	EABF	
O=[N+]([O-])c1nccn1C[C@H](O)COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	68245043	JFELLIBDERGGMJ-OVHRRVLLSA-N	349.296	-3.031	5	1	EABF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](C[N+](C)(C)CCCO)O2)c(=O)[nH]c1=O	27075069	UUVDBKUZITWGHR-XQQFMLRXSA-O	328.389	-1.048	5	1	EABF	
O=C(N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)c1cccc([N+](=O)[O-])c1	89456332	GKDLXKQKIOKGDM-YHMTXAQFSA-N	328.277	-1.876	5	1	EABF	
CC(=O)N[C@@H]1[C@@H]([N+](C)(C)C)C=C(C(O)O)O[C@H]1[C@@H](O)[C@H](O)CO	13802912	QDYQEUOIDZYTQR-NELYUFSOSA-O	335.377	-3.127	5	1	EABF	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](C[N+](C)(C)CCCO)O2)c(=O)[nH]c1=O	27075056	UUVDBKUZITWGHR-UPJWGTAASA-O	328.389	-1.048	5	1	EABF	
O=[N+]([O-])c1nccn1/C=C/COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	68245061	BPSQLAAFDMNNNB-SVMPFDFMSA-N	331.281	-1.922	5	1	EABF	
O=[N+]([O-])c1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cn1	40900882	XMHFVPLENCGVAN-XVFCMESISA-N	325.170	-1.480	5	1	EABF	
Cc1cn([C@@H]2C[C@@H](O)[C@H](C[N+](C)(C)CCCO)O2)c(=O)[nH]c1=O	1892251	UUVDBKUZITWGHR-AGIUHOORSA-O	328.389	-1.048	5	1	EABF