smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[N+](C)(C)C[C@H](O)CN[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	33997159	RWKHWCXMRSXBCY-PAUJSFGCSA-N	295.356	-3.557	5	1	CABF	
CN1C=N[C@H]([N+](=O)[O-])[C@H]1NCCN1CCNC1=O	102785756	HIZHKFQJELPKLM-JGVFFNPUSA-N	256.266	-1.496	5	1	CABF	
Nc1ncnc(N[C@H]2C=C(CO)[C@H](O)[C@@H]2O)c1[N+](=O)[O-]	5594632	BVQVAVFPWCWXSL-APQOSEDMSA-N	283.244	-1.598	5	1	CABF	
Nc1ncnc(N[C@@H]2C=C(CO)[C@H](O)[C@H]2O)c1[N+](=O)[O-]	105497742	BVQVAVFPWCWXSL-DTLFHODZSA-N	283.244	-1.598	5	1	CABF	
NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	31997953	NKZYBLRLQHUTMF-FJGDRVTGSA-N	288.216	-2.498	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28763843	BMKDKPXJEMSCKS-GWVFRZDISA-N	275.217	-2.236	5	1	CABF	
NC(=O)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	49785688	NKZYBLRLQHUTMF-HCWSKCQFSA-N	288.216	-2.498	5	1	CABF	
Nc1ncnc(N[C@H]2C=C(CO)[C@@H](O)[C@@H]2O)c1[N+](=O)[O-]	5594635	BVQVAVFPWCWXSL-UIISKDMLSA-N	283.244	-1.598	5	1	CABF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)S2)cc1[N+](=O)[O-]	27875171	IAGKOEAPVAYACR-DSYKOEDSSA-N	289.269	-1.198	5	1	CABF	
O=[N+]([O-])c1nccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28763848	BMKDKPXJEMSCKS-HEIBUPTGSA-N	275.217	-2.236	5	1	CABF	
O=c1[nH]c(=O)n(COC(CO)CO)cc1[N+](=O)[O-]	34613701	QFYNDFMNDNTZAN-UHFFFAOYSA-N	261.190	-2.228	5	1	CABF	
Cc1cn([C@@H]2C[C@H]([N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O	27551481	STLCSWMENRFYNO-RNJXMRFFSA-N	271.229	-1.230	5	1	CABF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)S2)cc1[N+](=O)[O-]	27875164	IAGKOEAPVAYACR-LYFYHCNISA-N	289.269	-1.198	5	1	CABF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1[N+](=O)[O-]	6524059	IAGKOEAPVAYACR-RRKCRQDMSA-N	289.269	-1.198	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28763861	SARVCNHVZPATAT-QQGCVABSSA-N	291.285	-1.520	5	1	CABF	
O=[N+]([O-])c1nccn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169303443	BMKDKPXJEMSCKS-YQXRAVKXSA-N	275.217	-2.236	5	1	CABF	
O=C(CC[N+](=O)[O-])O[C@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	2356810466	ACXMOLRWPCGJMD-DFPOFIQKSA-N	281.217	-3.004	5	1	CABF	
O=[N+]([O-])CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356819365	JDJSHLXEHWCLEP-QKCLAQEOSA-N	267.234	-2.530	5	1	CABF	
O=c1[nH]cnc(N[C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]	17212024	ATWLHOBYKINNNZ-NJUXHZRNSA-N	284.228	-1.887	5	1	CABF	
Nc1nc(N[C@@H]2C=C(CO)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c(=O)[nH]1	17213319	SNHDAISAMSUVHR-PRMYIZFSSA-N	299.243	-2.305	5	1	CABF	
Nc1nc(N[C@@H]2C=C(CO)[C@H](O)[C@H]2O)c([N+](=O)[O-])c(=O)[nH]1	5723825	SNHDAISAMSUVHR-PIYBLCFFSA-N	299.243	-2.305	5	1	CABF	
O=c1[nH]cnc(N[C@@H]2C=C(CO)[C@@H](O)[C@@H]2O)c1[N+](=O)[O-]	17212019	ATWLHOBYKINNNZ-LPBLVHEISA-N	284.228	-1.887	5	1	CABF	
O=[N+]([O-])CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356819364	JDJSHLXEHWCLEP-DMAGGPPCSA-N	267.234	-2.530	5	1	CABF	
Cc1cn([C@@H]2C[C@@H]([N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O	27551472	STLCSWMENRFYNO-PRJMDXOYSA-N	271.229	-1.230	5	1	CABF	
O=c1[nH]cnc(N[C@@H]2C=C(CO)[C@H](O)[C@@H]2O)c1[N+](=O)[O-]	5723705	ATWLHOBYKINNNZ-MHSYXAOVSA-N	284.228	-1.887	5	1	CABF	
O=C([C@@H](O)CO)[C@@H](CO)NNc1ccccc1[N+](=O)[O-]	957891070	DVJOGGIRMJDORD-SCZZXKLOSA-N	285.256	-1.206	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1S[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169302387	SARVCNHVZPATAT-UIAUGNHASA-N	291.285	-1.520	5	1	CABF	
Nc1ncnc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1[N+](=O)[O-]	13403349	OHEMBWZZEKCBAS-HFXAWCPLSA-N	287.232	-2.182	5	1	CABF	endogenous,in-man
Nc1nn2c(O)cc(CNNCCO)nc2c1[N+](=O)[O-]	28351536	MFWAKWLLCOYZRV-UHFFFAOYSA-N	283.248	-1.488	5	1	CABF	
Cc1cn([C@H]2C[C@H]([N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O	27551484	STLCSWMENRFYNO-XLPZGREQSA-N	271.229	-1.230	5	1	CABF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[N+](=O)[O-]	6090958	USBZWPXQQCSGAV-RRKCRQDMSA-N	273.201	-1.915	5	1	CABF	
Cc1cn([C@@H]2C[C@H]([N+](=O)[O-])[C@H](CO)O2)c(=O)[nH]c1=O	40498336	STLCSWMENRFYNO-FXQIFTODSA-N	271.229	-1.230	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	40609147	BMKDKPXJEMSCKS-FMGWEMOISA-N	275.217	-2.236	5	1	CABF	
N[C@@H](CO)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72114493	GUMPWFSDOSPTHO-DCAQKATOSA-N	298.299	-1.609	5	1	CABF	
O=c1c([N+](=O)[O-])c(NC[C@@H](O)CO)nc2scnn12	1857565981	YOZBDPWEYRYNOM-SCSAIBSYSA-N	287.257	-1.176	5	1	CABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	5113959	PZXVGMNFZWTQGO-DDIGBBAMSA-N	281.217	-3.004	5	1	CABF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	17326442	QSHRORQBJAVCRL-MNCSTQPFSA-N	289.200	-2.944	5	1	CABF	
O=C(CC[N+](=O)[O-])O[C@H]1[C@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O	2356810467	ACXMOLRWPCGJMD-MRCFXUCSSA-N	281.217	-3.004	5	1	CABF	
N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])C1)C(=O)O	142836984	QKZVORRCXYXBOC-LURJTMIESA-N	263.275	-1.381	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	299804454	BMKDKPXJEMSCKS-RZUNNTJFSA-N	275.217	-2.236	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169303442	BMKDKPXJEMSCKS-UIAUGNHASA-N	275.217	-2.236	5	1	CABF	
Nc1ncnc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1[N+](=O)[O-]	13403354	OHEMBWZZEKCBAS-FULWYAMNSA-N	287.232	-2.182	5	1	CABF	endogenous,in-man
Nc1ncnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1[N+](=O)[O-]	14928782	OHEMBWZZEKCBAS-ICKFSKTQSA-N	287.232	-2.182	5	1	CABF	endogenous,in-man
O=[N+]([O-])c1cncn1CCS(=O)(=O)NCCO	1772582092	NJKYVVDFDSKNFV-UHFFFAOYSA-N	264.263	-1.297	5	1	CABF	
O=C([C@H](O)CO)[C@@H](CO)NNc1ccccc1[N+](=O)[O-]	957891061	DVJOGGIRMJDORD-PSASIEDQSA-N	285.256	-1.206	5	1	CABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	2356836567	PZXVGMNFZWTQGO-WTZHZCGUSA-N	281.217	-3.004	5	1	CABF	
O=[N+]([O-])c1nccn1[C@H]1S[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	169302389	SARVCNHVZPATAT-YQXRAVKXSA-N	291.285	-1.520	5	1	CABF	
CN1C=N[C@@H]([N+](=O)[O-])[C@H]1NCCN1CCNC1=O	102785757	HIZHKFQJELPKLM-YUMQZZPRSA-N	256.266	-1.496	5	1	CABF	
O=C([C@H](CO)NNc1ccccc1[N+](=O)[O-])[C@H](O)CO	957891072	DVJOGGIRMJDORD-WCBMZHEXSA-N	285.256	-1.206	5	1	CABF	
O=[N+]([O-])c1nccn1CS(=O)(=O)NN1CCOCC1	1772638755	ZXGXVSJNJAGHNX-UHFFFAOYSA-N	291.289	-1.085	5	1	CABF	
COC(=O)c1nc(NC[C@@H](O)CO)cnc1[N+](=O)[O-]	29395807	LQIAEAOIFUAQMZ-RXMQYKEDSA-N	272.217	-1.064	5	1	CABF	
O=c1c([N+](=O)[O-])c(NC[C@H](O)CO)nc2scnn12	1857565980	YOZBDPWEYRYNOM-BYPYZUCNSA-N	287.257	-1.176	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28763844	BMKDKPXJEMSCKS-QQGCVABSSA-N	275.217	-2.236	5	1	CABF	
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	34064431	PZXVGMNFZWTQGO-GXHGQEQLSA-N	281.217	-3.004	5	1	CABF	
O=C([C@@H](O)CO)[C@H](CO)NNc1ccccc1[N+](=O)[O-]	957891074	DVJOGGIRMJDORD-WPRPVWTQSA-N	285.256	-1.206	5	1	CABF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)S2)cc1[N+](=O)[O-]	27881482	IAGKOEAPVAYACR-XVMARJQXSA-N	289.269	-1.198	5	1	CABF	
Nc1ncnc(N[C@@H]2C=C(CO)[C@@H](O)[C@@H]2O)c1[N+](=O)[O-]	5594631	BVQVAVFPWCWXSL-LPBLVHEISA-N	283.244	-1.598	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1S[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	58549606	SARVCNHVZPATAT-OZRXBMAMSA-N	291.285	-1.520	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1S[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	253636580	SARVCNHVZPATAT-DWOUCZDBSA-N	291.285	-1.520	5	1	CABF	
O=[N+]([O-])c1nccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	40609144	BMKDKPXJEMSCKS-SHGPDSBTSA-N	275.217	-2.236	5	1	CABF	
O=[N+]([O-])c1nccn1[C@H]1S[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28763863	SARVCNHVZPATAT-BJNUKLAGSA-N	291.285	-1.520	5	1	CABF	
O=[N+]([O-])CCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	14614150	JDJSHLXEHWCLEP-QKAWAISNSA-N	267.234	-2.530	5	1	CABF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)S2)cc1[N+](=O)[O-]	27875179	IAGKOEAPVAYACR-FSDSQADBSA-N	289.269	-1.198	5	1	CABF	
C[C@H]1O[C@@H](Nc2ncnc(N)c2[N+](=O)[O-])[C@H](O)[C@@H]1O	26491048	NCKBTNLKWGVPNH-UUOKFMHZSA-N	271.233	-1.155	5	1	CABF	
CN1C=N[C@H]([N+](=O)[O-])[C@@H]1NCCN1CCNC1=O	102785749	HIZHKFQJELPKLM-HTQZYQBOSA-N	256.266	-1.496	5	1	CABF	
O=c1[nH]cnc(N[C@H]2C=C(CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]	17212027	ATWLHOBYKINNNZ-ARDNSNSESA-N	284.228	-1.887	5	1	CABF	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1[N+](=O)[O-]	49019547	BVMANQRJHPLKKU-VPCXQMTMSA-N	287.228	-2.050	5	1	CABF	
CN1C=N[C@@H]([N+](=O)[O-])[C@@H]1NCCN1CCNC1=O	102785752	HIZHKFQJELPKLM-SFYZADRCSA-N	256.266	-1.496	5	1	CABF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)S2)cc1[N+](=O)[O-]	27881475	IAGKOEAPVAYACR-ACZMJKKPSA-N	289.269	-1.198	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1S[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253636582	SARVCNHVZPATAT-RZUNNTJFSA-N	291.285	-1.520	5	1	CABF	
O=c1[nH]cnc(N[C@H]2C=C(CO)[C@@H](O)[C@@H]2O)c1[N+](=O)[O-]	17212021	ATWLHOBYKINNNZ-UIISKDMLSA-N	284.228	-1.887	5	1	CABF	
O=c1c([N+](=O)[O-])c(O)ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49018338	FSHQLILARCGYGH-UZRKRJFESA-N	288.212	-1.926	5	1	CABF	
O=[N+]([O-])c1cccn2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc12	48998330	SBOSZLXCJJCLKN-FNCVBFRFSA-N	296.239	-1.209	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	299804452	BMKDKPXJEMSCKS-IMFYSGRJSA-N	275.217	-2.236	5	1	CABF	
C[C@H](CNCCCNCCNCCCNCO)[N+](=O)[O-]	5891622	PLDIIYMQSMVRNC-GFCCVEGCSA-N	291.396	-1.260	5	1	CABF	
O=c1c([N+](=O)[O-])c(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	6091582	FSHQLILARCGYGH-VPCXQMTMSA-N	288.212	-1.926	5	1	CABF	
Nc1nc(N[C@@H]2C=C(CO)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c(=O)[nH]1	17213314	SNHDAISAMSUVHR-QPPQHZFASA-N	299.243	-2.305	5	1	CABF	
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)cc1	72190149	VZBHOPHDDNTGCY-HHKYUTTNSA-N	287.224	-1.269	5	1	CABF	investigational
Cc1cn([C@@H]2C[C@@H]([N+](=O)[O-])[C@H](CO)O2)c(=O)[nH]c1=O	40498338	STLCSWMENRFYNO-CSMHCCOUSA-N	271.229	-1.230	5	1	CABF	
Nc1nc(N[C@H]2C=C(CO)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c(=O)[nH]1	17213321	SNHDAISAMSUVHR-JSKYLQRQSA-N	299.243	-2.305	5	1	CABF	
NC[C@H](O)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72114494	JOJRHKWYOLSXAA-DCAQKATOSA-N	298.299	-1.609	5	1	CABF	
O=[N+]([O-])c1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49000068	MCXDDINBJJAZAR-PNHWDRBUSA-N	296.239	-1.049	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1S[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	40555080	SARVCNHVZPATAT-FMGWEMOISA-N	291.285	-1.520	5	1	CABF	
O=[N+]([O-])c1nccn1[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	28763864	SARVCNHVZPATAT-HEIBUPTGSA-N	291.285	-1.520	5	1	CABF	
O=[N+]([O-])c1nccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	299804453	BMKDKPXJEMSCKS-OZRXBMAMSA-N	275.217	-2.236	5	1	CABF	
Nc1ncnc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]	13403341	OHEMBWZZEKCBAS-PXMDKTAGSA-N	287.232	-2.182	5	1	CABF	in-man
Nc1ncnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]	34199312	OHEMBWZZEKCBAS-BDXYJKHTSA-N	287.232	-2.182	5	1	CABF	
Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1[N+](=O)[O-]	49019544	BVMANQRJHPLKKU-UZRKRJFESA-N	287.228	-2.050	5	1	CABF	
Nc1ncnc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]	13403345	OHEMBWZZEKCBAS-HAVMAKPUSA-N	287.232	-2.182	5	1	CABF	in-man
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)S2)cc1[N+](=O)[O-]	27881494	IAGKOEAPVAYACR-QYNIQEEDSA-N	289.269	-1.198	5	1	CABF	
Nc1nc(N[C@H]2C=C(CO)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c(=O)[nH]1	17213316	SNHDAISAMSUVHR-UBKIQSJTSA-N	299.243	-2.305	5	1	CABF	
COC(=O)c1nc(NC[C@H](O)CO)cnc1[N+](=O)[O-]	29395809	LQIAEAOIFUAQMZ-YFKPBYRVSA-N	272.217	-1.064	5	1	CABF	
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