smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N=c1c(O)nnc2c(=O)[nH]c3ccccc3n12	103150550	YKLVDAITEHEFGE-UHFFFAOYSA-N	229.199	-0.244	5	1	BBBF	
O=[N+]([O-])c1nccn1C[C@H](O)CN1CCC1	26498093	CPWNPAJUGFNFQV-MRVPVSSYSA-N	226.236	-0.142	5	1	BBBF	
C[N+](C)(C)CCSC[C@H](N)C(=O)O	58650809	DOTVFUARKFIRGC-ZETCQYMHSA-O	207.319	-0.162	5	1	BBBF	in-vitro
O=[N+]([O-])c1nccn1[C@@H]1C=C[C@@H](O)[C@@H](CO)O1	256066173	CJRBQXDMCWCHBW-PRJMDXOYSA-N	241.203	-0.402	5	3	BBBF	
O=c1[nH]c(NCCCCO)c([N+](=O)[O-])c(=O)[nH]1	26822887	AWCONWOURUJNOX-UHFFFAOYSA-N	244.207	-0.844	5	1	BBBF	
CC[C@H](CC1C(=O)NC(=S)NC1=O)[N+](=O)[O-]	2356834417	NCUYEBBVZZCKNZ-SCSAIBSYSA-N	245.260	-0.421	5	1	BBBF	
O=[N+]([O-])c1nccn1[C@@H]1C=C[C@H](O)[C@@H](CO)O1	17129862	CJRBQXDMCWCHBW-RNJXMRFFSA-N	241.203	-0.402	5	3	BBBF	
CN(C)CCNC(=O)c1nc([N+](=O)[O-])cn1C	1625755	OUHJEHVISSBIHW-UHFFFAOYSA-N	241.251	-0.380	5	1	BBBF	
C[C@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	13383609	UEFRDQSMQXDWTO-DTWKUNHWSA-O	248.299	-0.150	5	1	BBBF	in-vitro
CC(C)N=c1c([N+](=O)[O-])nn(C)n1O	263592129	IDUCZYJWBRKXQH-UHFFFAOYSA-N	201.186	-0.324	5	3	BBBF	
Cn1c([C@H](O)C[N+](=O)[O-])cnc1[N+](=O)[O-]	169324520	RDTIJPHREFZQMF-RXMQYKEDSA-N	216.153	-0.362	5	1	BBBF	
O=[N+]([O-])c1nccn1[C@H]1C=CO[C@@H](CO)[C@H]1O	26479421	ANGGMILMRRHLMA-FXQIFTODSA-N	241.203	-0.402	5	1	BBBF	
CC(COCOC[C@H]1CO1)([N+](=O)[O-])[N+](=O)[O-]	64624580	PHJWYDVYYCEXDY-LURJTMIESA-N	236.180	-0.355	5	1	BBBF	in-vitro
CN(CCO)C(=O)c1nc([N+](=O)[O-])c[nH]1	1772624429	RPYPRRCXFVWOQC-UHFFFAOYSA-N	214.181	-0.618	5	1	BBBF	
C[C@H](CO)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	13383614	HDPYQHJMKLMOQC-RKDXNWHRSA-O	248.299	-0.293	5	1	BBBF	
C[N+](C)(C)C[C@@H](O)[C@@H]1OC(=O)C(O)=C1O	100855885	VEBGZGKOXFCXJR-XRGYYRRGSA-O	218.229	-0.694	5	1	BBBF	
C[C@@H]1C[N@@]1C[C@@H](O)Cn1ccnc1[N+](=O)[O-]	1857537390	AFLZZBWHQVDQKY-LWINAJNOSA-N	226.236	-0.144	5	1	BBBF	
C[C@@H]([C@H](O)Cn1ccnc1[N+](=O)[O-])N1CC1	27186837	MBFSEKWTSIQCCD-JGVFFNPUSA-N	226.236	-0.144	5	1	BBBF	
C[N+](C)(C)C[C@H](O)[C@@H]1OC(=O)C(O)=C1O	100855884	VEBGZGKOXFCXJR-XNCJUZBTSA-O	218.229	-0.694	5	1	BBBF	
C[C@H](O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	13383607	UEFRDQSMQXDWTO-IUCAKERBSA-O	248.299	-0.150	5	1	BBBF	endogenous,in-man
C[C@@](O)(CN1CC1)Cn1ccnc1[N+](=O)[O-]	27186825	STJKYPOVKFGHRF-SECBINFHSA-N	226.236	-0.142	5	1	BBBF	
COC[C@@H](O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]	27657514	LNFJOBOCHMMLNE-YFKPBYRVSA-N	246.179	-0.293	5	1	BBBF	
Cn1c(C(=O)NCCC(=N)N)ccc1[N+](=O)[O-]	26020660	LFQHJMCHEBYOMS-UHFFFAOYSA-N	239.235	-0.011	5	1	BBBF	
O=[N+]([O-])c1nccn1[C@H]1C=CO[C@H](CO)[C@H]1O	26479428	ANGGMILMRRHLMA-RNJXMRFFSA-N	241.203	-0.402	5	1	BBBF	
C[N+](C)(C)C[C@@H](O)[C@H]1OC(=O)C(O)=C1O	100855881	VEBGZGKOXFCXJR-SVGQVSJJSA-O	218.229	-0.694	5	1	BBBF	
CSc1nc2n(n1)[C@@H](O)C([N+](=O)[O-])=NN2	1911582914	KOOXXUGBWPPITD-VKHMYHEASA-N	230.209	-0.493	5	1	BBBF	
O=CN[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	28758848	OQUBINKQFMBTJE-VHSXEESVSA-N	240.215	-0.265	5	1	BBBF	
COC[C@H](O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]	27657516	LNFJOBOCHMMLNE-RXMQYKEDSA-N	246.179	-0.293	5	1	BBBF	
Cc1nnc2c([N+](=O)[O-])c(O)nc(O)n12	1644014	FHSRELNBVHPXCP-UHFFFAOYSA-N	211.137	-0.248	5	1	BBBF	
Cn1c(CO)nc(CCO)c1[N+](=O)[O-]	5116597	DHYNTXFFGURXIX-UHFFFAOYSA-N	201.182	-0.645	5	1	BBBF	
O=CN[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	28758840	OQUBINKQFMBTJE-ZJUUUORDSA-N	240.215	-0.265	5	1	BBBF	
Cn1c([N+](=O)[O-])cnc1C(=O)N1CCOCC1	584607194	GDJTYEXLQOQIMW-UHFFFAOYSA-N	240.219	-0.199	5	1	BBBF	
O=[N+]([O-])c1nccn1C[C@H](O)[C@@H](O)C[18F]	100657545	YGQGSFYHTVQQPZ-NMOCAPGFSA-N	218.175	-0.517	5	1	BBBF	
C[C@@H]1C[N@]1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	1857537389	AFLZZBWHQVDQKY-DNSOKLHBSA-N	226.236	-0.144	5	1	BBBF	
C[C@@H]1CN1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	5115895	AFLZZBWHQVDQKY-OZQNEODRSA-N	226.236	-0.144	5	1	BBBF	
Nc1nc(N)c2c(n1)[n+](=O)c1ccccc1n2O	377810348	VJHCEPCEXZVJBU-UHFFFAOYSA-N	245.222	-0.099	5	1	BBBF	
C[C@H]1CN1C[C@@H](O)Cn1ccnc1[N+](=O)[O-]	17140191	AFLZZBWHQVDQKY-KNTUYYKSSA-N	226.236	-0.144	5	1	BBBF	
O=[N+]([O-])c1nccn1[C@H]1C=CO[C@H](CO)[C@@H]1O	26479443	ANGGMILMRRHLMA-XLPZGREQSA-N	241.203	-0.402	5	1	BBBF	
O=[N+]([O-])c1nccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1F	45334489	GITQTQOIFCIMES-GBNDHIKLSA-N	247.182	-0.620	5	1	BBBF	
O=c1cc(Cn2ccnc2[N+](=O)[O-])[nH]c(=O)[nH]1	13492929	FSZYEFJUJVRQAW-UHFFFAOYSA-N	237.175	-0.784	5	1	BBBF	
O=C(c1nc([N+](=O)[O-])c[nH]1)N1CCOCC1	1772624534	BVTJXFCMSYPKJL-UHFFFAOYSA-N	226.192	-0.210	5	1	BBBF	
O=CN[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	28758845	OQUBINKQFMBTJE-NXEZZACHSA-N	240.215	-0.265	5	1	BBBF	
C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CC(=O)O	12495490	ZGNBLKBZJBJFDG-ZETCQYMHSA-O	248.255	-0.446	5	1	BBBF	endogenous,in-man
O=[N+]([O-])c1nccn1C[C@@H](O)[C@H](O)C[18F]	100657543	YGQGSFYHTVQQPZ-WBYBBASASA-N	218.175	-0.517	5	1	BBBF	
CN(C)CCNC(=O)c1cnn(C)c1[N+](=O)[O-]	1626204	LWHRVCBNNQNYAK-UHFFFAOYSA-N	241.251	-0.380	5	1	BBBF	
C[C@H]1O[C@@H](C[N+](C)(C)C)CS1(=O)=O	29561322	VBIQWYKTHHUZCP-YUMQZZPRSA-N	208.303	-0.148	5	1	BBBF	
C[C@](O)(CN1CC1)Cn1ccnc1[N+](=O)[O-]	27186831	STJKYPOVKFGHRF-VIFPVBQESA-N	226.236	-0.142	5	1	BBBF	
Cc1cn2cc([N+](=O)[O-])nc2c(=O)n1CCO	1857611775	DMGJEMKQMYZSMH-UHFFFAOYSA-N	238.203	-0.295	5	1	BBBF	
O=c1cc(Cn2cnc([N+](=O)[O-])c2)[nH]c(=O)[nH]1	13607775	XUICQRQYPVRQTC-UHFFFAOYSA-N	237.175	-0.784	5	1	BBBF	
C[C@H]1CN1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	1584211	AFLZZBWHQVDQKY-HTVOERESSA-N	226.236	-0.144	5	1	BBBF	
O=c1c([N+](=O)[O-])cn(O)cc1[N+](=O)[O-]	31671838	YCLPBCRIRBKPHZ-UHFFFAOYSA-N	201.094	-0.098	5	3	BBBF	
Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)O	145033112	FGROSHHKAWKUEG-UHFFFAOYSA-N	235.221	-0.012	5	1	BBBF	
C[C@@H]1C[N@@]1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	1857537392	AFLZZBWHQVDQKY-RWYTXXIDSA-N	226.236	-0.144	5	1	BBBF	
CC(COCOC[C@@H]1CO1)([N+](=O)[O-])[N+](=O)[O-]	64624579	PHJWYDVYYCEXDY-ZCFIWIBFSA-N	236.180	-0.355	5	1	BBBF	in-vitro
CSc1nc2n(n1)[C@H](O)C([N+](=O)[O-])=NN2	1911582913	KOOXXUGBWPPITD-GSVOUGTGSA-N	230.209	-0.493	5	1	BBBF	
O=c1ccc([N+](=O)[O-])c[c-]1-c1nnn[nH]1	169690110	TWWNEEGKMNSDBE-UHFFFAOYSA-N	206.141	-0.146	5	1	BBBF	
O=C(NCCO)c1nc([N+](=O)[O-])c[nH]1	1772599627	UOGBKZHLOGHDJD-UHFFFAOYSA-N	200.154	-0.960	5	1	BBBF	
O=[N+]([O-])c1nccn1C[C@@H](O)CN1CCC1	26498089	CPWNPAJUGFNFQV-QMMMGPOBSA-N	226.236	-0.142	5	1	BBBF	
COC(=O)CCC(=O)NCC(=O)CC[N+](=O)[O-]	87721970	LIBJEIIJYDFTGB-UHFFFAOYSA-N	246.219	-0.708	5	1	BBBF	
O=c1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1	84462408	KLIGHNONINJMLY-UHFFFAOYSA-N	234.171	-0.171	5	1	BBBF	
O=[N+]([O-])c1nccn1C[C@H](O)[C@H](O)C[18F]	100657541	YGQGSFYHTVQQPZ-ZZDMOIMISA-N	218.175	-0.517	5	1	BBBF	
Cn1c([N+](=O)[O-])cnc1[S@@](=O)CCC(=O)O	169347008	IISBUHZMEOCZIZ-INIZCTEOSA-N	247.232	-0.089	5	1	BBBF	
O=c1[nH]c2ccc([N+](=O)[O-])cc2n2nnnc12	13726935	HUMHYFZHTXWQBT-UHFFFAOYSA-N	232.159	-0.126	5	1	BBBF	
O=[N+]([O-])c1nccn1C[C@@H](O)CNCCF	13886458	PQJWOBYKYGXKRG-ZETCQYMHSA-N	232.215	-0.289	5	1	BBBF	
O=[N+]([O-])c1nccn1[C@H]1C=C[C@H](O)[C@@H](CO)O1	17129860	CJRBQXDMCWCHBW-XLPZGREQSA-N	241.203	-0.402	5	1	BBBF	
C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCO	85589570	QJGJXKFJFRSERW-QMMMGPOBSA-O	234.272	-0.539	5	1	BBBF	endogenous,in-man
Cn1c([C@@H](O)C[N+](=O)[O-])cnc1[N+](=O)[O-]	169324518	RDTIJPHREFZQMF-YFKPBYRVSA-N	216.153	-0.362	5	1	BBBF	
C[N+](C)(C)C[C@H](O)[C@H]1OC(=O)C(O)=C1O	100855879	VEBGZGKOXFCXJR-YLWLKBPMSA-O	218.229	-0.694	5	1	BBBF	
C[C@@H]1O[C@H](C[N+](C)(C)C)CS1(=O)=O	29562258	VBIQWYKTHHUZCP-HTQZYQBOSA-N	208.303	-0.148	5	1	BBBF	
O=c1[nH]c2ccccc2n2c(=O)c(O)nnc12	103150552	IKWGLWUDENBHGS-UHFFFAOYSA-N	230.183	-0.363	5	1	BBBF	
Cn1c([N+](=O)[O-])cnc1[S@](=O)CCC(=O)O	169347009	IISBUHZMEOCZIZ-MRXNPFEDSA-N	247.232	-0.089	5	1	BBBF	
O=[N+]([O-])c1nccn1[C@H]1C=CO[C@@H](CO)[C@@H]1O	26479436	ANGGMILMRRHLMA-BIIVOSGPSA-N	241.203	-0.402	5	1	BBBF	
Cn1c(N(CCO)CCO)cnc1[N+](=O)[O-]	5504309	FYOYJIVAJINMGA-UHFFFAOYSA-N	230.224	-0.881	5	1	BBBF	
O=[N+]([O-])c1nccn1C[C@@H](O)[C@@H](O)C[18F]	100657547	YGQGSFYHTVQQPZ-ZQCSOMKHSA-N	218.175	-0.517	5	1	BBBF	
O=CN[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	28758843	OQUBINKQFMBTJE-UWVGGRQHSA-N	240.215	-0.265	5	1	BBBF	
C[C@@H]1C[N@]1C[C@@H](O)Cn1ccnc1[N+](=O)[O-]	1857537391	AFLZZBWHQVDQKY-RGNHYFCHSA-N	226.236	-0.144	5	1	BBBF	
Nc1nc(NCCCCO)c([N+](=O)[O-])c(=O)[nH]1	26820063	DTLKXAXBNAYURJ-UHFFFAOYSA-N	243.223	-0.555	5	1	BBBF	
O=C(O)[C@@H]1C[C@@]2([N+](=O)[O-])C=C[C@H](O)[C@@H](C2)O1	1772640552	JMDKWNUCSLEBOA-VOQBNFLRSA-N	229.188	-0.435	5	1	BBBF	
C[C@@H]1CN1C[C@@H](O)Cn1ccnc1[N+](=O)[O-]	17140189	AFLZZBWHQVDQKY-BRHZVYESSA-N	226.236	-0.144	5	1	BBBF	
CC(=O)OCCn1cc([N+](=O)[O-])nc1C(N)=O	1857587877	ISVHSIMGNYIKOD-UHFFFAOYSA-N	242.191	-0.547	5	1	BBBF	
C[C@@H](O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	13383608	UEFRDQSMQXDWTO-BDAKNGLRSA-O	248.299	-0.150	5	1	BBBF	endogenous,in-man
O=C(CC[N+](=O)[O-])CNC(=O)CC[N+](=O)[O-]	89455028	WQTRHRSRIDYXES-UHFFFAOYSA-N	233.180	-0.995	5	1	BBBF	
C[C@@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	13383610	UEFRDQSMQXDWTO-RKDXNWHRSA-O	248.299	-0.150	5	1	BBBF	in-vitro
Nc1c(F)cc2[nH]c(=O)c(=O)[nH]c2c1[N+](=O)[O-]	13761205	HCXIIWQSJZCJNC-UHFFFAOYSA-N	240.150	-0.154	5	1	BBBF	
O=[N+]([O-])c1ncc(N(CCO)CCO)s1	5955732	VHRGELKGXFYPME-UHFFFAOYSA-N	233.249	-0.158	5	1	BBBF	
O=[N+]([O-])c1nccn1C[C@H](O)CNCCF	1546775	PQJWOBYKYGXKRG-SSDOTTSWSA-N	232.215	-0.289	5	1	BBBF	
COc1nc2[nH]c(=O)c(O)nc2cc1[N+](=O)[O-]	13755435	BHKMWAQSROIMFF-UHFFFAOYSA-N	238.159	-0.060	5	1	BBBF	
O=c1c2nc([N+](=O)[O-])cn2ccn1CCO	1857620105	PDMLTZHCHBYUIE-UHFFFAOYSA-N	224.176	-0.604	5	1	BBBF	
CC[C@@H](CC1C(=O)NC(=S)NC1=O)[N+](=O)[O-]	238760729	NCUYEBBVZZCKNZ-BYPYZUCNSA-N	245.260	-0.421	5	1	BBBF