smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])c(N3CCN(CCO)CC3)c2)CC1	59463841	CFELMXURISKLJZ-GOSISDBHSA-N	423.514	-0.162	5	40	HBBB	
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1	575423688	PXAKOGUITIFNPV-BYNSBNAKSA-N	401.466	-0.669	5	40	HBBB	
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1	5012648	VQKNUOXJMSCJLJ-BIIVOSGPSA-N	408.400	-0.158	5	40	HBBB	in-vitro
O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12	257458866	JUZGXATTXYZBGK-CRSFEKIESA-N	406.343	-0.422	5	40	HBBB	biogenic
COC(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1	9612635	UVOVWUYUFVVNAM-LLVKDONJSA-N	400.365	-0.159	5	40	HBBB	
CCCn1c(N)c(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(=O)[nH]c1=O	12980118	LAODQSHXHLGOED-UHFFFAOYSA-N	408.371	-0.324	5	40	HBBB	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	9510284	ZSRPHRYCGKWIST-JTQLQIEISA-N	420.421	-0.542	5	40	HBBB	
Cn1c(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc(=O)n(C)c1=O	24527977	VNGBCQRMHRRDEJ-UHFFFAOYSA-N	423.451	-0.501	5	40	HBBB	
COc1ccc(S(=O)(=O)NCCN2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1	65549476	HUXCHBBSLHOKKE-UHFFFAOYSA-N	422.485	-0.541	5	40	HBBB	
NC(=O)[C@H]1C[C@@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	9120803	BHSNWRLCGSCNBL-QMTHXVAHSA-N	400.413	-0.959	5	40	HBBB	
Cc1c(C)[n+]([O-])c([C@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)NC(=O)NC2=O)n1CCO	524732610	RFUJLYBLEIXAMB-CYBMUJFWSA-N	417.378	-0.247	5	40	HBBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCN1CCOCC1)S(C)(=O)=O	408615933	UOSYISJOMVOKOM-UHFFFAOYSA-N	416.456	-0.182	5	40	HBBB	
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	5012644	VQKNUOXJMSCJLJ-FXQIFTODSA-N	408.400	-0.158	5	40	HBBB	in-vitro
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)NC(N)=O	9512224	WGBHDJWBNXKWEJ-QMMMGPOBSA-N	417.400	-0.934	5	40	HBBB	
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C=O)C[C@@H]32)C1=O	8995224	DKLSZUJLHFJTLM-CQSZACIVSA-N	401.379	-0.165	5	40	HBBB	
NC(=O)[C@@H]1C[C@@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	12636261	BHSNWRLCGSCNBL-YGRLFVJLSA-N	400.413	-0.959	5	40	HBBB	
O=C(COC(=O)[C@H]1C[C@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	32933352	KGDPPPBCNLFESO-UONOGXRCSA-N	413.408	-0.146	5	40	HBBB	
Cn1c(=O)c2c(ncn2CCN[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O	1646903	ZZKILQVTUWDOMA-ZFWWWQNUSA-N	418.410	-0.974	5	40	HBBB	biogenic
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cnccn2)n1	12446644	KQZYPTRNJPANQV-UHFFFAOYSA-N	401.343	-0.519	5	40	HBBB	
CN1CCN(S(=O)(=O)N2CCN(c3nc4sccn4c3[N+](=O)[O-])CC2)CC1	48314877	JEHUPMVFCRMYSA-UHFFFAOYSA-N	415.501	-0.082	5	40	HBBB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)c1ccc([N+](=O)[O-])cc1	8926128	SOZIUADCJTVTAX-CYBMUJFWSA-N	416.394	-0.098	5	40	HBBB	
O=C(COC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	32933349	KGDPPPBCNLFESO-KGLIPLIRSA-N	413.408	-0.146	5	40	HBBB	
O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)c(S(=O)(=O)N2CCOCC2)c1	19830899	KRCDJKZQWBGVBO-UHFFFAOYSA-N	400.457	-0.270	5	40	HBBB	
O=C(O)COCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)COCCO	725405740	HZTYCFFXPUGUBH-AWEZNQCLSA-N	414.367	-0.725	5	40	HBBB	
CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)CC1	89382732	AJBKUCIPRYHNBX-OLZOCXBDSA-N	400.457	-0.537	5	40	HBBB	
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	575423697	PXAKOGUITIFNPV-PYHGIMPFSA-N	401.466	-0.669	5	40	HBBB	
COC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	3138411	CAFCFRPXPDGJNG-RYUDHWBXSA-N	421.405	-0.438	5	40	HBBB	
NS(=O)(=O)c1ccc(NNC(=S)NCCN2CCOCC2)c([N+](=O)[O-])c1	23230732	KJBHMCLKSQDUIJ-UHFFFAOYSA-N	404.474	-0.635	5	40	HBBB	
NC(=O)[C@@H]1C[C@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	12636271	BHSNWRLCGSCNBL-HZMBPMFUSA-N	400.413	-0.959	5	40	HBBB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	32927529	VPDOACNTWFOVBJ-JTQLQIEISA-N	421.453	-0.473	5	40	HBBB	
CCCn1c(N)c(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(=O)n(C)c1=O	16207880	BGXCGDKQTHTCRF-UHFFFAOYSA-N	415.362	-0.074	5	40	HBBB	
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1	575423695	PXAKOGUITIFNPV-LXTVHRRPSA-N	401.466	-0.669	5	40	HBBB	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)NC(N)=O	9512227	WGBHDJWBNXKWEJ-MRVPVSSYSA-N	417.400	-0.934	5	40	HBBB	
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	13281709	VQKNUOXJMSCJLJ-CSMHCCOUSA-N	408.400	-0.158	5	40	HBBB	in-vitro
COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(C=O)CC1)S(C)(=O)=O	10284205	UYKKXHRVDFPKTH-UHFFFAOYSA-N	400.413	-0.330	5	40	HBBB	
CCNC(=O)CN1CCN(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1	29672710	SVIKPJWLEANGGI-UHFFFAOYSA-N	420.426	-0.382	5	40	HBBB	
COC(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1	9612636	UVOVWUYUFVVNAM-NSHDSACASA-N	400.365	-0.159	5	40	HBBB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)n(C)c1=O	9138859	LDBJQKLYLWMAQU-UHFFFAOYSA-N	416.350	-0.476	5	40	HBBB	
NC(=O)NC(=O)CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	79099204	FRSSIIDGTILIAQ-UHFFFAOYSA-N	401.401	-0.387	5	40	HBBB	
Cn1c(=O)c2c(ncn2CCN[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O	1646904	ZZKILQVTUWDOMA-HIFRSBDPSA-N	418.410	-0.974	5	40	HBBB	biogenic
C[C@H](N)C(=O)NCC(=O)N1C(=O)CCC(=O)[C@]1(C)C(=O)Nc1ccc([N+](=O)[O-])cc1	64219439	APUJKAWERGNSLR-XTZNXHDOSA-N	419.394	-0.527	5	40	HBBB	
O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12	257458869	JUZGXATTXYZBGK-WUMDVHNGSA-N	406.343	-0.422	5	40	HBBB	biogenic
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@H](O)c1ccc([N+](=O)[O-])cc1	8926127	SOZIUADCJTVTAX-ZDUSSCGKSA-N	416.394	-0.098	5	40	HBBB	
Cn1cnc(S(=O)(=O)NCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1	79074806	RAOAVSGJVSVARG-UHFFFAOYSA-N	408.440	-0.045	5	40	HBBB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	32927527	VPDOACNTWFOVBJ-SNVBAGLBSA-N	421.453	-0.473	5	40	HBBB	
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C=O)C[C@H]32)C1=O	8995225	DKLSZUJLHFJTLM-AWEZNQCLSA-N	401.379	-0.165	5	40	HBBB	
O=C(COC(=O)[C@H]1C[C@@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	32933350	KGDPPPBCNLFESO-KBPBESRZSA-N	413.408	-0.146	5	40	HBBB	
O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12	257458867	JUZGXATTXYZBGK-OORKHVHYSA-N	406.343	-0.422	5	40	HBBB	biogenic
Cn1c(=O)c2c(ncn2CCN[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O	1646902	ZZKILQVTUWDOMA-UKRRQHHQSA-N	418.410	-0.974	5	40	HBBB	biogenic
O=[N+]([O-])c1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1N1CCOCC1	6144711	HMEYJFANUXGYHK-LLVKDONJSA-N	405.454	-0.103	5	40	HBBB	
COC[C@@H](O)CN1CCN(c2ccc([N+](=O)[O-])c(N3CCN(CCO)CC3)c2)CC1	59463842	CFELMXURISKLJZ-SFHVURJKSA-N	423.514	-0.162	5	40	HBBB	
COC(=O)[C@H]1C(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	3138412	CAFCFRPXPDGJNG-VXGBXAGGSA-N	421.405	-0.438	5	40	HBBB	
O=c1c2cc(O)ccc2oc2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12	1857788066	JUZGXATTXYZBGK-BFFWTCCHSA-N	406.343	-0.422	5	40	HBBB	
COc1ccc(S(=O)(=O)n2nc(Br)c(=O)[nH]c2=O)cc1[N+](=O)[O-]	9128293	DUIOIKQHGFLBNT-UHFFFAOYSA-N	407.158	-0.152	5	40	HBBB	
O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCN(CCO)CC2)cc1N1CCN(CCO)CC1	33447240	XKFDCOXBOSLLBY-UHFFFAOYSA-N	424.458	-0.268	5	40	HBBB	
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@@H]32)cc1	575423699	PXAKOGUITIFNPV-ZQDZILKHSA-N	401.466	-0.669	5	40	HBBB	
O=c1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc2c(O)ccc(O)c12	96111569	IOJCAEBIAPRCCI-FJMCMGCSSA-N	422.342	-0.758	5	40	HBBB	biogenic,in-vitro
COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3nc3c2c(=O)n(C)c(=O)n3C)cc1	14187795	XAGGXVLDSIIFKH-UHFFFAOYSA-N	409.402	-0.142	5	40	HBBB	
CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@H]3CO)c([N+](=O)[O-])c2)CC1	107542602	AJBKUCIPRYHNBX-STQMWFEESA-N	400.457	-0.537	5	40	HBBB	
COC(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1	97371383	KLMAUIHBZYDPEI-UHFFFAOYSA-N	401.397	-0.139	5	40	HBBB	
CN1CCN(S(=O)(=O)c2ccc(N3C[C@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)CC1	89382731	AJBKUCIPRYHNBX-CHWSQXEVSA-N	400.457	-0.537	5	40	HBBB	
CS(=O)(=O)NCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	12527066	XNJBFVSBCHGYPE-UHFFFAOYSA-N	408.458	-0.423	5	40	HBBB	
COC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	13465739	CAFCFRPXPDGJNG-YOGCLGLASA-N	421.405	-0.438	5	40	HBBB	
Cc1c(C)[n+]([O-])c([C@@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)NC(=O)NC2=O)n1CCO	524732612	RFUJLYBLEIXAMB-ZDUSSCGKSA-N	417.378	-0.247	5	40	HBBB	
CCC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1	17027180	BOLXCPRMAQGGKC-CYBMUJFWSA-N	401.379	-0.070	5	40	HBBB	
O=C(COC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	32933351	KGDPPPBCNLFESO-ZIAGYGMSSA-N	413.408	-0.146	5	40	HBBB	
CN1CCN(S(=O)(=O)c2ccc(Nc3cnn(CC(N)=O)c3)c([N+](=O)[O-])c2)CC1	40152835	FECGYUSOXQRNMO-UHFFFAOYSA-N	423.455	-0.044	5	40	HBBB	
CCC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1	18177989	BOLXCPRMAQGGKC-ZDUSSCGKSA-N	401.379	-0.070	5	40	HBBB	
COC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	239284775	CAFCFRPXPDGJNG-ZSBIGDGJSA-N	421.405	-0.438	5	40	HBBB	
NC(=O)[C@H]1C[C@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	9119932	BHSNWRLCGSCNBL-IINYFYTJSA-N	400.413	-0.959	5	40	HBBB	
Cn1c(=O)c2c(ncn2CCN[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O	1646901	ZZKILQVTUWDOMA-DZGCQCFKSA-N	418.410	-0.974	5	40	HBBB	biogenic
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1	5012651	VQKNUOXJMSCJLJ-GJMOJQLCSA-N	408.400	-0.158	5	40	HBBB	in-vitro
CCN1CCN(CC(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)C1=O	32926775	VSMIXKLHNAGPDI-UHFFFAOYSA-N	408.411	-0.039	5	40	HBBB	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	12541492	ZSRPHRYCGKWIST-SNVBAGLBSA-N	420.421	-0.542	5	40	HBBB	
CN1CCN(S(=O)(=O)c2ccc(N3C[C@H](O)C[C@H]3CO)c([N+](=O)[O-])c2)CC1	107542607	AJBKUCIPRYHNBX-QWHCGFSZSA-N	400.457	-0.537	5	40	HBBB	
O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12	257458868	JUZGXATTXYZBGK-POPBSAKISA-N	406.343	-0.422	5	40	HBBB	biogenic
CS(=O)(=O)c1ccc(NCCN2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1	48290353	DVHFRQHSGZKRQU-UHFFFAOYSA-N	406.486	-0.013	5	40	HBBB	
O=[N+]([O-])c1cc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)ccc1N1CCOCC1	6144713	HMEYJFANUXGYHK-NSHDSACASA-N	405.454	-0.103	5	40	HBBB