smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)O[C@H]1CS(=O)(=O)C[C@@H]1[N+](=O)[O-]	5378785	WMGJCCGXTDFFKU-WDSKDSINSA-N	223.206	-1.008	5	40	BABB	
O=[N+]([O-])C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	2545122	HOFCJTOUEGMYBT-KCDKBNATSA-N	211.170	-3.301	5	40	BABB	
Cn1c(=O)[nH]c(NN)c([N+](=O)[O-])c1=O	4085843	BCJGIQAKIWGFKN-UHFFFAOYSA-N	201.142	-1.733	5	40	BABB	
O=[N+]([O-])c1nccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4877316	GEPYEWPQCQPUJN-BNHYGAARSA-N	245.191	-1.597	5	40	BABB	
O=[N+]([O-])c1nccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877314	GEPYEWPQCQPUJN-BDVNFPICSA-N	245.191	-1.597	5	40	BABB	
Cn1c(=O)c2nc([N+](=O)[O-])n(C)c2n(C)c1=O	2532435	BYTUYCJYACKIDG-UHFFFAOYSA-N	239.191	-1.121	5	40	BABB	
Cn1c(N)nc(NC(=N)N)c([N+](=O)[O-])c1=O	5344124	HICGJXUVEXQZHE-UHFFFAOYSA-N	227.184	-1.424	5	40	BABB	
CC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1[N+](=O)[O-]	5378768	WMGJCCGXTDFFKU-PHDIDXHHSA-N	223.206	-1.008	5	40	BABB	
Cn1c(=O)c2nc([N+](=O)[O-])[nH]c2n(C)c1=O	100042632	ZWBASWPKNUWUSZ-UHFFFAOYSA-N	225.164	-1.132	5	40	BABB	in-vitro
Nc1nc(N(CCO)CCO)ncc1[N+](=O)[O-]	71286684	CMHAOQKSMWCMMH-UHFFFAOYSA-N	243.223	-1.242	5	40	BABB	
NC(=O)c1cn(CC(=O)O)nc1[N+](=O)[O-]	238850670	CLRSRVTYUVGDAG-UHFFFAOYSA-N	214.137	-1.025	5	40	BABB	
Cn1cnc([N+](=O)[O-])c1S(N)(=O)=O	4430576	MWZUIMSIQYBGBM-UHFFFAOYSA-N	206.183	-1.024	5	40	BABB	
Nc1n[nH]c(NCCNCCO)c1[N+](=O)[O-]	6292529	TYBQDCRHADLYHC-UHFFFAOYSA-N	230.228	-1.106	5	40	BABB	
Cn1c(=O)[nH]c(=O)c2[nH]c([N+](=O)[O-])nc21	2273129	CUKVQGUXYGJJJX-UHFFFAOYSA-N	211.137	-1.142	5	40	BABB	in-vitro
Cn1cc(S(N)(=O)=O)c([N+](=O)[O-])n1	36378514	OKQYRCQGLCTMQF-UHFFFAOYSA-N	206.183	-1.024	5	40	BABB	in-vitro
C[N+]12CN3CN(C1)S(=O)(=O)N(C3)C2	19319479	WPNGYIPPVWSDKA-UHFFFAOYSA-N	205.263	-1.588	5	40	BABB	
Nc1nc(C(=O)O)c([N+](=O)[O-])c(=O)[nH]1	4878841	BXEPGHBAZNRZHO-UHFFFAOYSA-N	200.110	-1.042	5	40	BABB	
Cn1c(=O)c2c(nc([N+](=O)[O-])n2C)n(C)c1=O	15863104	HNQLZWWCPPXHFX-UHFFFAOYSA-N	239.191	-1.121	5	40	BABB	
CC(=O)O[C@H]1CS(=O)(=O)C[C@H]1[N+](=O)[O-]	5378788	WMGJCCGXTDFFKU-RITPCOANSA-N	223.206	-1.008	5	40	BABB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1C[C@H]1[N+](=O)[O-]	106526143	LCNZDKWTNGMSIK-DSYKOEDSSA-N	248.260	-1.045	5	40	BABB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@H]1[N+](=O)[O-]	106526141	LCNZDKWTNGMSIK-FSDSQADBSA-N	248.260	-1.045	5	40	BABB	
C[N+](C)(C)CCOC(=O)[C@@H](O)[C@@H](O)C(=O)O	71791211	UJQQTVMWQQYQLD-RQJHMYQMSA-O	236.244	-1.958	5	40	BABB	
O=C(Cn1ccnc1[N+](=O)[O-])NCCO	1873938	WCDWBPCFGJXFJZ-UHFFFAOYSA-N	214.181	-1.100	5	40	BABB	biogenic,world
O=C1C[C@H](n2nnc([N+](=O)[O-])n2)[C@H]2CO[C@H]1O2	102666516	PSCAQUPOJZDZRE-LFRDXLMFSA-N	241.163	-1.163	5	40	BABB	
O=C(O)C1=NN=C([N+](=O)[O-])[C@H]1[N+](=O)[O-]	409419127	VVIOCVCYTHCMDZ-REOHCLBHSA-N	202.082	-1.239	5	40	BABB	
O=[N+]([O-])CS(=O)(=O)N1CCOCC1	104130324	BONYJLSUCJTVGL-UHFFFAOYSA-N	210.211	-1.117	5	40	BABB	
C[N+](C)(C)CCOC(=O)[C@H](O)[C@@H](O)C(=O)O	71791210	UJQQTVMWQQYQLD-RNFRBKRXSA-O	236.244	-1.958	5	40	BABB	
O=[N+]([O-])c1nccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	1868256	GEPYEWPQCQPUJN-VZFHVOOUSA-N	245.191	-1.597	5	40	BABB	
O=c1[nH]c(/C=C/[C@@H](O)CO)c([N+](=O)[O-])c(=O)[nH]1	6021265	QYWWFOLBMKSELS-ROFOPDMZSA-N	243.175	-1.662	5	40	BABB	
Cc1n[nH]c2c([N+](=O)[O-])c(=O)[nH]c(=O)n12	100366418	WXJYZGSSKDWWJT-UHFFFAOYSA-N	211.137	-1.072	5	40	BABB	
CC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1[N+](=O)[O-]	5378767	WMGJCCGXTDFFKU-NTSWFWBYSA-N	223.206	-1.008	5	40	BABB	
Cn1c(=O)c([N+](=O)[O-])c2[nH]ncn2c1=O	100169615	MNDBHAVQFBUIIQ-UHFFFAOYSA-N	211.137	-1.371	5	40	BABB	
Nc1c([N+](=O)[O-])c(N)[n+]([O-])c(N)[n+]1[O-]	4535557	HWLHZJXNSLSZKM-UHFFFAOYSA-N	202.130	-2.392	5	40	BABB	
O=[N+]([O-])C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	2545123	HOFCJTOUEGMYBT-DPYQTVNSSA-N	211.170	-3.301	5	40	BABB	
O=[N+]([O-])c1nccn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17126781	GEPYEWPQCQPUJN-JWXFUTCRSA-N	245.191	-1.597	5	40	BABB	in-vitro
O=[N+]([O-])C(C([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	59811608	DGDNNXITLKEABW-UHFFFAOYSA-N	210.058	-1.255	5	40	BABB	
O=[N+]([O-])C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	100656971	HOFCJTOUEGMYBT-KAZBKCHUSA-N	211.170	-3.301	5	40	BABB	
C[N+](CCO)(CCO)CCCS(=O)(=O)O	38647701	HNWMIZPJUCOVQV-UHFFFAOYSA-O	242.317	-1.305	5	40	BABB	
O=C(O)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O	1620672	QMGQSEXXQZFJQA-UHFFFAOYSA-N	229.148	-1.081	5	40	BABB	
C[N+](C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4566616	AKBIDZFJECEDFQ-JQCXWYLXSA-N	224.277	-2.872	5	40	BABB	
O=C1C[C@H](n2nnc([N+](=O)[O-])n2)[C@@H]2CO[C@@H]1O2	100670952	PSCAQUPOJZDZRE-ZXEDONINSA-N	241.163	-1.163	5	40	BABB	
O=[N+]([O-])c1nccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877312	GEPYEWPQCQPUJN-WNJXEPBRSA-N	245.191	-1.597	5	40	BABB	
O=C1C[C@@H](n2nnc([N+](=O)[O-])n2)[C@@H]2CO[C@@H]1O2	100670955	PSCAQUPOJZDZRE-PQLUHFTBSA-N	241.163	-1.163	5	40	BABB	
Cn1c(O)c([N+](=O)[O-])c(=O)n(C)c1=O	1654170	LNCMPHONLFYCDM-UHFFFAOYSA-N	201.138	-1.302	5	40	BABB	
O=C(O)CC[N+]12CN3CN(CN(C3)C1)C2	19321762	LSIFKGDDJSLMEU-UHFFFAOYSA-O	213.261	-1.030	5	40	BABB	
O=[S@@](O)[N+]12CC[N+]([S@@](=O)O)(CC1)CC2	100545214	RWISEVUOFYXWFO-UHFFFAOYSA-P	242.322	-1.079	5	40	BABB	
O=[N+]([O-])C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	1621863	HOFCJTOUEGMYBT-ARQDHWQXSA-N	211.170	-3.301	5	40	BABB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1C[C@@H]1[N+](=O)[O-]	47249853	LCNZDKWTNGMSIK-VQVTYTSYSA-N	248.260	-1.045	5	40	BABB	
O=C1C[C@@H](n2nnc([N+](=O)[O-])n2)[C@H]2CO[C@H]1O2	102666518	PSCAQUPOJZDZRE-PUFIMZNGSA-N	241.163	-1.163	5	40	BABB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@@H]1[N+](=O)[O-]	47249851	LCNZDKWTNGMSIK-QYNIQEEDSA-N	248.260	-1.045	5	40	BABB	
O=C(O)C1=NN=C([N+](=O)[O-])[C@@H]1[N+](=O)[O-]	409419128	VVIOCVCYTHCMDZ-UWTATZPHSA-N	202.082	-1.239	5	40	BABB	
C[N+](C)(C)CCOC(=O)[C@H](O)[C@H](O)C(=O)O	71791208	UJQQTVMWQQYQLD-NKWVEPMBSA-O	236.244	-1.958	5	40	BABB	
O=[N+]([O-])C1[C@H](O)[C@H](O)C([N+](=O)[O-])[C@@H](O)[C@H]1O	2517024	QGRCHCXTJJGBKG-TYZMHMAFSA-N	238.152	-3.266	5	40	BABB	
C[N+](C)(C)CCOC(=O)[C@@H](O)[C@H](O)C(=O)O	71791209	UJQQTVMWQQYQLD-BQBZGAKWSA-O	236.244	-1.958	5	40	BABB	
NC(=O)c1nn(CC(=O)O)cc1[N+](=O)[O-]	238855891	TWNABUOYKWLIFX-UHFFFAOYSA-N	214.137	-1.025	5	40	BABB	
O=C1C[C@@H](n2nnc([N+](=O)[O-])n2)[C@H]2CO[C@@H]1O2	4729945	PSCAQUPOJZDZRE-UYFOZJQFSA-N	241.163	-1.163	5	40	BABB	
Cn1c(C(=O)O)c([N+](=O)[O-])c(=O)n(C)c1=O	16363581	LZXWYWVYAZFFOO-UHFFFAOYSA-N	229.148	-1.310	5	40	BABB	
NC(=O)c1cn(CCO)nc1[N+](=O)[O-]	1560999	LOIDMDPCSBUPCZ-UHFFFAOYSA-N	200.154	-1.118	5	40	BABB	
O=[N+]([O-])C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	2556990	HOFCJTOUEGMYBT-ZXXMMSQZSA-N	211.170	-3.301	5	40	BABB	
O=[N+]([O-])C1[C@H](O)[C@H](O)C([N+](=O)[O-])[C@@H](O)[C@@H]1O	17888097	QGRCHCXTJJGBKG-BAHMFFLCSA-N	238.152	-3.266	5	40	BABB	
COCCNC(=O)Cn1cnc([N+](=O)[O-])n1	1575042	YKDRHKCETNMLHL-UHFFFAOYSA-N	229.196	-1.051	5	40	BABB	
O=c1nc2[nH]c3[nH]c(=O)[nH]c(=O)c3nc-2c(=O)[nH]1	5907538	SVDLRKRVMBVGHQ-UHFFFAOYSA-N	248.158	-2.512	5	40	BABB	
O=[N+]([O-])C1[C@H](O)[C@@H](O)C([N+](=O)[O-])[C@@H](O)[C@H]1O	18067210	QGRCHCXTJJGBKG-HWJOVZRJSA-N	238.152	-3.266	5	40	BABB	
Nc1nc([N+](=O)[O-])nn1CCO[N+](=O)[O-]	95116225	ZAIKIYBAVMDJNQ-UHFFFAOYSA-N	218.129	-1.023	5	40	BABB	
N[N+]1(CCS(N)(=O)=O)CCOCC1	1563968	GYHMULUDOIDQMC-UHFFFAOYSA-N	210.279	-2.004	5	40	BABB	
Cn1nc([N+](=O)[O-])nc1N(CC(=O)O)[N+](=O)[O-]	95116207	ZXGQBXGQDJVNSL-UHFFFAOYSA-N	246.139	-1.194	5	40	BABB	
O=c1[nH]c(/C=C/[C@H](O)CO)c([N+](=O)[O-])c(=O)[nH]1	6021270	QYWWFOLBMKSELS-QPHDTYRISA-N	243.175	-1.662	5	40	BABB	
O=[N+]([O-])C1[C@H](O)[C@H](O)C([N+](=O)[O-])[C@H](O)[C@@H]1O	18128138	QGRCHCXTJJGBKG-NEGOLRMCSA-N	238.152	-3.266	5	40	BABB	
C[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4566615	AKBIDZFJECEDFQ-LURQLKTLSA-N	224.277	-2.872	5	40	BABB	
C[N+](C)(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4566617	AKBIDZFJECEDFQ-FNCVBFRFSA-N	224.277	-2.872	5	40	BABB	
Nc1nc(N)c2nc3c(=O)[nH]c(O)nc3nc2n1	1628370	OSMDMYJRPDXLDJ-UHFFFAOYSA-N	246.190	-1.474	5	40	BABB	
O=C1C[C@H](n2nnc([N+](=O)[O-])n2)[C@H]2CO[C@@H]1O2	4729943	PSCAQUPOJZDZRE-OTWZMJIISA-N	241.163	-1.163	5	40	BABB