smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=[N+]([O-])C1=NNc2ncnn2[C@H]1O	5670178	YCCVUGMGVZDNHM-VKHMYHEASA-N	184.115	-1.215	5	40	AABB	
O=[N+]([O-])[C@@H](CO)[C@H](CO)[N+](=O)[O-]	1564075	FKLGNCOAXPVUNO-IMJSIDKUSA-N	180.116	-1.738	5	40	AABB	
NC(=O)c1nc(N)nc(N)c1[N+](=O)[O-]	4876895	WYCHSBYDGOVBNR-UHFFFAOYSA-N	198.142	-1.352	5	40	AABB	
NNc1nc([N+](=O)[O-])n[nH]1	85343293	QYWIOGCKGUXPHP-UHFFFAOYSA-N	144.094	-1.002	5	40	AABB	
C[N+](C)(C)[C@H]1CS(=O)(=O)C[C@@H]1O	6184001	JQYSUGXMNSAYBW-BQBZGAKWSA-N	194.276	-1.150	5	40	AABB	
NC(=O)Cn1cnc([N+](=O)[O-])n1	1094009	LSLXQACWPYRWKG-UHFFFAOYSA-N	171.116	-1.328	5	40	AABB	
O=C1C[C@H](C[N+](=O)[O-])C(=O)N1	85399037	SASFIAHTRZAWDH-GSVOUGTGSA-N	158.113	-1.074	5	40	AABB	
N[C@@H]1NC(=O)C=C[C@H]1[N+](=O)[O-]	3852554	WSIAMMRBYIRACX-NQXXGFSBSA-N	157.129	-1.398	5	40	AABB	
NC(=O)[C@@H](O)CC([N+](=O)[O-])[N+](=O)[O-]	104046620	KEUHOGWCQAIZAX-REOHCLBHSA-N	193.115	-1.898	5	40	AABB	
NNc1ncc([N+](=O)[O-])c(NN)n1	5758200	SSZAFSKNVPOERJ-UHFFFAOYSA-N	185.147	-1.044	5	40	AABB	
C[N+](C)(C)[C@H]1CS(=O)(=O)C[C@H]1O	6184003	JQYSUGXMNSAYBW-NKWVEPMBSA-N	194.276	-1.150	5	40	AABB	
NC(=O)c1cc([N+](=O)[O-])nn1N	4179807	NHYHWXPWNVHWIA-UHFFFAOYSA-N	171.116	-1.396	5	40	AABB	
O=C(O)[C@@H](O)CC([N+](=O)[O-])[N+](=O)[O-]	104046634	UPPCBEZMDQUPJL-REOHCLBHSA-N	194.099	-1.299	5	40	AABB	
[BH3-][N+]1(C)CC[N+]([BH3-])(C)CC1	195786756	VKXSLBUETDDYCF-UHFFFAOYSA-N	141.864	-2.546	5	40	AABB	
NC(=O)c1c([N+](=O)[O-])no[n+]1[O-]	4903937	BEUGVHNATMZCDH-UHFFFAOYSA-N	174.072	-1.685	5	40	AABB	
O=C(O)[C@H](O)C[N+](=O)[O-]	4180494	XUBFCGLROXDUOV-UWTATZPHSA-N	135.075	-1.291	5	40	AABB	
C[N+](C)(C)[C@@H]1CS(=O)(=O)C[C@@H]1O	6183999	JQYSUGXMNSAYBW-RQJHMYQMSA-N	194.276	-1.150	5	40	AABB	
O=[N+]([O-])C(CO)CO	15771889	YTIXGBHAPNMOKU-UHFFFAOYSA-N	121.092	-1.384	5	40	AABB	
Cn1c(N)nc(N)c([N+](=O)[O-])c1=O	4085847	RYXIJLNNEUQMRC-UHFFFAOYSA-N	185.143	-1.147	5	40	AABB	
C[N+](C)(C)[C@@H]1CS(=O)(=O)C[C@H]1O	6184000	JQYSUGXMNSAYBW-RNFRBKRXSA-N	194.276	-1.150	5	40	AABB	
N[C@H]1NC(=O)C=C[C@@H]1[N+](=O)[O-]	3852555	WSIAMMRBYIRACX-UCORVYFPSA-N	157.129	-1.398	5	40	AABB	
CN1COC[C@@](CO)([N+](=O)[O-])C1	31924999	RQGWNOUIUOJXAL-ZCFIWIBFSA-N	176.172	-1.086	5	40	AABB	
CN/C(=C/[N+](=O)[O-])NN	1385212	ROJVFBYTQKEHNL-IHWYPQMZSA-N	132.123	-1.255	5	40	AABB	
NC(=O)n1nc([N+](=O)[O-])nc1N	5071980	KFIDQZFYZRCAKM-UHFFFAOYSA-N	172.104	-1.305	5	40	AABB	
NC(=O)[C@H](O)CC([N+](=O)[O-])[N+](=O)[O-]	104046627	KEUHOGWCQAIZAX-UWTATZPHSA-N	193.115	-1.898	5	40	AABB	
O=[N+]([O-])C[C@@H](O)[C@H](O)C[N+](=O)[O-]	142108680	IHISWDOXUYNHSH-QWWZWVQMSA-N	180.116	-1.738	5	40	AABB	
O=C(O)[C@H](O)CC([N+](=O)[O-])[N+](=O)[O-]	104046642	UPPCBEZMDQUPJL-UWTATZPHSA-N	194.099	-1.299	5	40	AABB	
O=[N+]([O-])[C@H]1CS(=O)(=O)C[C@@H]1O	5377066	ZJLQDEREPLWHPD-IMJSIDKUSA-N	181.169	-1.579	5	40	AABB	
Nc1nc([N+](=O)[O-])nn1CCO	4687160	CDKWWECPFXSJLM-UHFFFAOYSA-N	173.132	-1.239	5	40	AABB	
O=[N+]([O-])c1no[n+]([O-])c1CO	4481279	KLIXEHZYWKGKMF-UHFFFAOYSA-N	161.073	-1.292	5	40	AABB	
Nc1nc(N)[n+]([O-])c(N)c1[N+](=O)[O-]	4824732	JKOAMHQBAAYYBR-UHFFFAOYSA-N	186.131	-1.630	5	40	AABB	
NC(=O)c1nc([N+](=O)[O-])n[nH]1	39065160	CZSUITKFIIPSPQ-UHFFFAOYSA-N	157.089	-1.188	5	40	AABB	
O=[N+]([O-])C[C@H](O)[C@H](O)C[N+](=O)[O-]	142108464	IHISWDOXUYNHSH-ZXZARUISSA-N	180.116	-1.738	5	40	AABB	
C[N+](C)(C)C[C@@H](O)[C@H](N)C(=O)O	13543664	RKNHTGDLNNBLGZ-RITPCOANSA-O	177.224	-1.535	5	40	AABB	
C[N+]1(C[C@@H](O)CO)CCOCC1	5360179	BXDVNBYEWMOGBG-MRVPVSSYSA-N	176.236	-1.184	5	40	AABB	
O=[N+]([O-])[C@H](CO)[C@@H](CO)[N+](=O)[O-]	1564074	FKLGNCOAXPVUNO-QWWZWVQMSA-N	180.116	-1.738	5	40	AABB	
O=c1c([N+](=O)[O-])n[nH]c2ncnn12	100016682	PJWJEUJIMJNSEA-UHFFFAOYSA-N	182.099	-1.279	5	40	AABB	
O=[N+]([O-])C12CN3CCN(CN(C3)C1)C2	95481287	CZIMXLPMPOUHFH-UHFFFAOYSA-N	198.226	-1.136	5	40	AABB	
[BH3-][N+](C)(C)CC[N+]([BH3-])(C)C	195786773	DPRPGOLAUMYXCR-UHFFFAOYSA-N	143.880	-2.300	5	40	AABB	
Cn1nc([N+](=O)[O-])c(=O)n2ncnc12	1064787	BCKMMROKSGOWJG-UHFFFAOYSA-N	196.126	-1.269	5	40	AABB	
O=c1n[n+](-c2[nH]ncc2[N+](=O)[O-])[nH]o1	6188120	UTTPOWVSVFFJQV-UHFFFAOYSA-O	199.106	-1.729	5	40	AABB	
OCC[N+](CCO)(CCO)CCO	1718507	MRKAVJXPGLUQKP-UHFFFAOYSA-N	194.251	-2.228	5	40	AABB	
O=c1[nH]nc([N+](=O)[O-])c(=O)[nH]1	5530560	SCSINQPHDPDKRB-UHFFFAOYSA-N	158.073	-1.634	5	40	AABB	
N[C@@H]1NC(=O)C=C[C@@H]1[N+](=O)[O-]	3852556	WSIAMMRBYIRACX-WVZVXSGGSA-N	157.129	-1.398	5	40	AABB	
O=[N+]([O-])C(c1nn[nH]n1)[N+](=O)[O-]	135610856	LBNPCMNIZCKKGH-UHFFFAOYSA-N	174.076	-1.248	5	40	AABB	
O=[N+]([O-])c1c[nH]nc1-[n+]1nnc(O)o1	4626278	UNNMOYCYFRTTKX-UHFFFAOYSA-O	199.106	-1.317	5	40	AABB	
N[C@H]1NC(=O)C=C[C@H]1[N+](=O)[O-]	3852552	WSIAMMRBYIRACX-WUJLRWPWSA-N	157.129	-1.398	5	40	AABB	
Nn1cnc([N+](=O)[O-])n1	34550313	FEVZHOYMWAONDX-UHFFFAOYSA-N	129.079	-1.100	5	40	AABB	
O=[N+]([O-])C1=NNc2ncnn2[C@@H]1O	5670174	YCCVUGMGVZDNHM-GSVOUGTGSA-N	184.115	-1.215	5	40	AABB	
C[N+](C)(N)CCS(N)(=O)=O	1563967	BHLJGBJTTKEYDM-UHFFFAOYSA-N	168.242	-1.775	5	40	AABB	
CN(C)N/C(=C/[N+](=O)[O-])NN	2508363	LLCWOMCUEVIWDT-ONEGZZNKSA-N	161.165	-1.409	5	40	AABB	
O=c1nnn(-c2[nH]ncc2[N+](=O)[O-])o1	19932798	UNNMOYCYFRTTKX-UHFFFAOYSA-N	198.098	-1.148	5	40	AABB	
Nc1ncnn1-c1nc([N+](=O)[O-])n[nH]1	95116201	LOCRTBQKUPLING-UHFFFAOYSA-N	196.130	-1.124	5	40	AABB	
O=[N+]([O-])[C@H](CO)[C@H](CO)[N+](=O)[O-]	18102080	FKLGNCOAXPVUNO-ZXZARUISSA-N	180.116	-1.738	5	40	AABB	
Cn1c(N)c([N+](=O)[O-])c(=O)[nH]c1=O	4085840	MIWHTOMZYBTGCT-UHFFFAOYSA-N	186.127	-1.436	5	40	AABB	
Cn1nc([N+](=O)[O-])c[n+]1[O-]	5344138	AIOXQTXOWLJLCY-UHFFFAOYSA-N	144.090	-1.038	5	40	AABB	
CN1CN2CNC[C@@]([N+](=O)[O-])(C1)C2	19324768	ZTVXLZCRTCJIJJ-SSDOTTSWSA-N	186.215	-1.233	5	40	AABB	
CN1COC[C@](CO)([N+](=O)[O-])C1	31925001	RQGWNOUIUOJXAL-LURJTMIESA-N	176.172	-1.086	5	40	AABB	
O=[N+]([O-])c1cn(Cc2nn[nH]n2)nn1	409077507	FTVPGLCKSIKKBV-UHFFFAOYSA-N	196.130	-1.252	5	40	AABB	
Nc1nc([N+](=O)[O-])nn1N	38803856	ADDNXYUIESNVRC-UHFFFAOYSA-N	144.094	-1.518	5	40	AABB	
CN1CN2CNC[C@]([N+](=O)[O-])(C1)C2	19325148	ZTVXLZCRTCJIJJ-ZETCQYMHSA-N	186.215	-1.233	5	40	AABB	
O=C1C[C@@H](C[N+](=O)[O-])C(=O)N1	103708888	SASFIAHTRZAWDH-VKHMYHEASA-N	158.113	-1.074	5	40	AABB	
NC(=O)/C=C\C([N+](=O)[O-])[N+](=O)[O-]	104046648	DNYQAZUXSGNILJ-UPHRSURJSA-N	175.100	-1.093	5	40	AABB	
O=c1[nH]c([N+](=O)[O-])nn1CO	16136400	PVFCSYABWXEYPR-UHFFFAOYSA-N	160.089	-1.571	5	40	AABB	
NC(=O)/C=C/C([N+](=O)[O-])[N+](=O)[O-]	104046651	DNYQAZUXSGNILJ-OWOJBTEDSA-N	175.100	-1.093	5	40	AABB	
NC(N)C[N+](=O)[O-]	140902902	JDXRSPWAJJOTGZ-UHFFFAOYSA-N	105.097	-1.493	5	40	AABB	
Nc1nc(N)n2c([N+](=O)[O-])nnc2n1	4558145	LKIBJXXSOIDXQZ-UHFFFAOYSA-N	196.130	-1.408	5	40	AABB	
CC(CNC(N)=O)([N+](=O)[O-])[N+](=O)[O-]	19324794	QEQDTVVNSGUGCW-UHFFFAOYSA-N	192.131	-1.076	5	40	AABB	
O=[N+]([O-])C(CO)(CO)[N+](=O)[O-]	19321997	IUKKSAGYDLAHGF-UHFFFAOYSA-N	166.089	-1.779	5	40	AABB	
O=[N+]([O-])C[C@H](O)[C@@H](O)C[N+](=O)[O-]	142108264	IHISWDOXUYNHSH-IMJSIDKUSA-N	180.116	-1.738	5	40	AABB	
OCC[N+]1(CCO)CCOCC1	1718307	QYCSIFOXRDUBQZ-UHFFFAOYSA-N	176.236	-1.182	5	40	AABB	
O=c1[nH]c(O)c([N+](=O)[O-])c(=O)[nH]1	2471297	UNCCPGQUTWLKQR-UHFFFAOYSA-N	173.084	-1.323	5	40	AABB	
C[N+](C)(C)C[C@@H](O)[C@@H](N)C(=O)O	13543661	RKNHTGDLNNBLGZ-PHDIDXHHSA-O	177.224	-1.535	5	40	AABB	
O=c1[nH]c(=O)c2nc([N+](=O)[O-])[nH]c2[nH]1	13535085	LXDVSSPKQAHSGS-UHFFFAOYSA-N	197.110	-1.152	5	40	AABB	in-vitro
C1O[C@H]1C[N+]12CN3CN(CN(C3)C1)C2	19319582	IPYYSDJAEHKSQK-VIFPVBQESA-N	197.262	-1.106	5	40	AABB	
O=[N+]([O-])[C@@H]1CS(=O)(=O)C[C@@H]1O	5377113	ZJLQDEREPLWHPD-DMTCNVIQSA-N	181.169	-1.579	5	40	AABB	
C[N+]1(C[C@H](O)CO)CCOCC1	5360177	BXDVNBYEWMOGBG-QMMMGPOBSA-N	176.236	-1.184	5	40	AABB	
C1O[C@@H]1C[N+]12CN3CN(CN(C3)C1)C2	19327204	IPYYSDJAEHKSQK-SECBINFHSA-N	197.262	-1.106	5	40	AABB	
O=[N+]([O-])[C@H]1CS(=O)(=O)C[C@H]1O	5377057	ZJLQDEREPLWHPD-IUYQGCFVSA-N	181.169	-1.579	5	40	AABB	
C[N+](C)(C)C[C@H](O)[C@@H](N)C(=O)O	2569524	RKNHTGDLNNBLGZ-NTSWFWBYSA-O	177.224	-1.535	5	40	AABB	
O=[N+]([O-])[C@@H]1CS(=O)(=O)C[C@H]1O	5377105	ZJLQDEREPLWHPD-QWWZWVQMSA-N	181.169	-1.579	5	40	AABB	
NC(=O)c1cn(N)nc1[N+](=O)[O-]	4460103	HRAQDMHGTLVVPS-UHFFFAOYSA-N	171.116	-1.396	5	40	AABB	
O=C(O)[C@@H](O)C[N+](=O)[O-]	4180493	XUBFCGLROXDUOV-REOHCLBHSA-N	135.075	-1.291	5	40	AABB