smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)C[C@@H](C[N+](=O)[O-])c1cccc(Br)c1	90513903	FMUKDEUMOKZMJG-VIFPVBQESA-N	302.124	2.373	5	30	DEBC	
Cc1ccc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1N	5160805	LFOSDVFXPFUHBH-UHFFFAOYSA-N	323.330	2.476	5	30	DEBC	
O[C@H]1c2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H](O)[C@H]1O	6094730	KWFVZAJQUSRMCC-WCIQWLHISA-N	320.344	2.386	5	30	DEBC	
O=C(O)c1cc([N+](=O)[O-])c(F)cc1I	35333667	UXSGDXKNZKMKKV-UHFFFAOYSA-N	311.006	2.037	5	30	DEBC	in-vitro
Cc1onc(NC(=O)c2ccc([N+](=O)[O-])o2)c1Br	90967	ADOWXLLBBLZSCS-UHFFFAOYSA-N	316.067	2.499	5	30	DEBC	
C[S@@](=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1	4214483	PCVFKIXSNYJABV-NRFANRHFSA-N	302.307	2.382	5	30	DEBC	in-man
CCOC(=O)C(=CNc1cc(C)ccc1[N+](=O)[O-])C(=O)OCC	100254754	VHAWBPCIMHUACQ-UHFFFAOYSA-N	322.317	2.325	5	30	DEBC	
CC(C)(C)C(=O)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1	19994026	WNHVBMANLKGRQY-UHFFFAOYSA-N	306.366	2.075	5	30	DEBC	
CC(C)(C)OC(=O)N1C(=O)C(C)(C)Oc2ccc([N+](=O)[O-])nc21	382694485	KDXAIEPTAIACOJ-UHFFFAOYSA-N	323.305	2.429	5	30	DEBC	in-vitro
Cc1ccc(S(=O)(=O)n2ccc3c([N+](=O)[O-])ccnc32)cc1	79034106	JZQRCTUYHZWSTR-UHFFFAOYSA-N	317.326	2.490	5	30	DEBC	
Cn1c(Sc2ncccc2[N+](=O)[O-])nnc1C(F)(F)F	1043292	IVNDEZISFZDHJF-UHFFFAOYSA-N	305.241	2.288	5	30	DEBC	
CCOC(=O)CN(C(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C	3134136	CIUVZFHSSBRQNY-UHFFFAOYSA-N	308.334	2.399	5	30	DEBC	
COC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]	687749984	NUGIAJUXVQMDLV-NSHDSACASA-N	310.306	2.334	5	30	DEBC	
CC(C)(C)c1ccc(NC(=O)CN2CCOCC2)c([N+](=O)[O-])c1	20458591	XLPPWTOOAWRLAV-UHFFFAOYSA-N	321.377	2.163	5	30	DEBC	
CCCNC(=O)COc1ccc([N+](=O)[O-])cc1Br	77938886	ZJICZFUSOVENSI-UHFFFAOYSA-N	317.139	2.262	5	30	DEBC	
O=[N+]([O-])c1cccc([C@H](O)CNCc2ccc3c(c2)OCO3)c1	20421547	CWYOKCMZZUYCEO-CQSZACIVSA-N	316.313	2.147	5	30	DEBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)Nc1nnc(C)s1	12339159	IGMDXDXPDJZWJH-UHFFFAOYSA-N	324.318	2.024	5	30	DEBC	
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C[C@H]([C@@]1(C)CO1)O3	95630292	YXQGLAPCZDYVLL-DNVCBOLYSA-N	323.348	2.490	5	30	DEBC	endogenous,in-man
CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)C(=O)C1	141928850	BQJRDWJBFKZGEW-UHFFFAOYSA-N	321.333	2.179	5	30	DEBC	
O=C(O)[C@@H]1CCC[C@H](S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	8699874	INFGZBLWTZVKNL-ZJUUUORDSA-N	313.331	2.012	5	30	DEBC	
Cc1cc(C)n2nc(Sc3ncccc3[N+](=O)[O-])nc2n1	118553	KLBDWCKDMXRDBG-UHFFFAOYSA-N	302.319	2.196	5	30	DEBC	
CC[N+]([O-])(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	38960462	ZEJQXOWYPGUAMD-UHFFFAOYSA-N	315.801	2.015	5	30	DEBC	in-vitro
O=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccccc2)c1	133312	YREOCTGUKHNUDQ-UHFFFAOYSA-N	321.310	2.267	5	30	DEBC	
CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1CCC(=O)O	113142	BYXCTCGGFZUSEQ-UHFFFAOYSA-N	306.274	2.270	5	30	DEBC	
COC(=O)c1cnc(SCc2ccc([N+](=O)[O-])cc2)n1C	149836	NAEQYBIUMRTDCR-UHFFFAOYSA-N	307.331	2.407	5	30	DEBC	
COc1c(OC)c(OC)c2c(c1O)c(=O)c1ccccc1n2C	14725153	UGEKWKMLXLFVIY-UHFFFAOYSA-N	315.325	2.423	5	30	DEBC	biogenic,in-vitro
CCOC(=O)C(C)(C(=O)OCC)c1ccc([N+](=O)[O-])cc1F	95348260	PYVFGADNEKZFDO-UHFFFAOYSA-N	313.281	2.118	5	30	DEBC	
O=C1c2ccccc2C(=O)N1[C@@H]1Cc2ccc([N+](=O)[O-])cc2C1	71873546	QPGNCHDDWKVELZ-CYBMUJFWSA-N	308.293	2.358	5	30	DEBC	
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C[C@H]([C@]1(C)CO1)O3	95630293	YXQGLAPCZDYVLL-BEFAXECRSA-N	323.348	2.490	5	30	DEBC	endogenous,in-man
COc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)C(=O)OC3)n1	5570116	CJHGITKBXFYNIA-UHFFFAOYSA-N	301.258	2.412	5	30	DEBC	
Cc1cc(C)n2nc(Sc3ccc([N+](=O)[O-])cn3)nc2n1	118560	DYNIKIDIHZOOFE-UHFFFAOYSA-N	302.319	2.196	5	30	DEBC	
O=C(NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccs1	4300766	DNQQVNBTYDLGHB-UHFFFAOYSA-N	309.259	2.288	5	30	DEBC	
CCn1c(=O)c2ccccc2n(-c2cccc([N+](=O)[O-])c2)c1=O	1819	GNWCRBFQZDJFTI-UHFFFAOYSA-N	311.297	2.081	5	30	DEBC	in-man
O=C(O)[C@H]1CCC[C@H](S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	8699872	INFGZBLWTZVKNL-UWVGGRQHSA-N	313.331	2.012	5	30	DEBC	
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C[C@@H]([C@]1(C)CO1)O3	95630291	YXQGLAPCZDYVLL-KXBFYZLASA-N	323.348	2.490	5	30	DEBC	endogenous,in-man
COc1cc(O)c2c(=O)c3cc(OC)c(O)c(OC)c3oc2c1	14649050	IDZNVJWQZDSPIX-UHFFFAOYSA-N	318.281	2.383	5	30	DEBC	biogenic,in-vitro
NS(=O)(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1	4323829	LKUSDVVPJJFPAU-UHFFFAOYSA-N	310.356	2.393	5	30	DEBC	
CC(=O)N1[C@H](c2cccc([N+](=O)[O-])c2)SC(C)(C)[C@@H]1C(=O)O	4370189	SBEDZRABAMIKHG-RYUDHWBXSA-N	324.358	2.421	5	30	DEBC	
Cn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1C(F)(F)F	1043302	YQEUOAXQSXOAOM-UHFFFAOYSA-N	305.241	2.288	5	30	DEBC	
Cn1c(=O)c2cc3cc(Cl)c(Cl)cc3nc2n(C)c1=O	88253	GSMHPMDWDKYGHV-UHFFFAOYSA-N	310.140	2.092	5	30	DEBC	
O=[N+]([O-])c1cnc(N2CCN(Cc3ccccc3)CC2)s1	190299704	FGOOSDISAMLMIX-UHFFFAOYSA-N	304.375	2.374	5	30	DEBC	
Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)O	95935071	CMMPSUASJUXJCV-UHFFFAOYSA-N	309.303	2.167	5	30	DEBC	
O=C(O)[C@H]1CCC[C@@H](S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	8699871	INFGZBLWTZVKNL-VHSXEESVSA-N	313.331	2.012	5	30	DEBC	
C[S@](=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1	5764912	PCVFKIXSNYJABV-OAQYLSRUSA-N	302.307	2.382	5	30	DEBC	in-man
CC(C)(C)OC(=O)N[C@H]1CCCN(c2ncccc2[N+](=O)[O-])C1	40434861	XNNJQKRCWBAAAV-NSHDSACASA-N	322.365	2.483	5	30	DEBC	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N+]2(C)C	5764787	NRJDVMYLISHSNW-XUWVNRHRSA-N	318.393	2.012	5	30	DEBC	in-vitro
Cc1nn(S(=O)(=O)c2ccc(Cl)s2)c(C)c1[N+](=O)[O-]	1037416	CFIVWNXXKRPCIR-UHFFFAOYSA-N	321.767	2.360	5	30	DEBC	
O=C1N[C@H](c2ccc3c(c2)OCO3)Nc2ccc([N+](=O)[O-])cc21	4299773	VZGVJCLHCZWSMU-CQSZACIVSA-N	313.269	2.178	5	30	DEBC	
O=C(O)[C@@H]1CCC[C@@H](S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	8699873	INFGZBLWTZVKNL-NXEZZACHSA-N	313.331	2.012	5	30	DEBC	
O=c1ccc2c(I)c([N+](=O)[O-])ccc2o1	114999317	FXIZMDFKRKHHGE-UHFFFAOYSA-N	317.038	2.306	5	30	DEBC	
Cc1c(I)cc([N+](=O)[O-])cc1[N+](=O)[O-]	42689598	BOBVACBWBYEYKF-UHFFFAOYSA-N	308.031	2.416	5	30	DEBC	
CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ncccc2[N+](=O)[O-])C1	40434860	XNNJQKRCWBAAAV-LLVKDONJSA-N	322.365	2.483	5	30	DEBC	
COc1ccc(OC)c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	36047442	QUPAGWVTNBQKJO-UHFFFAOYSA-N	323.326	2.445	5	30	DEBC	
Nc1ccc2c(=O)c3ccccc3oc2c1CN1CCOCC1	31560419	FCYVMJSOHQGFOD-UHFFFAOYSA-N	310.353	2.361	5	30	DEBC	
COC(=O)C[C@H](C[N+](=O)[O-])c1cccc(Br)c1	90513905	FMUKDEUMOKZMJG-SECBINFHSA-N	302.124	2.373	5	30	DEBC	
O=[N+]([O-])c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1	4285330	UIFNZZAMKWBTFM-UHFFFAOYSA-N	304.327	2.346	5	30	DEBC	
Cc1ccc(S(=O)(=O)Oc2ccc(C)nc2[N+](=O)[O-])cc1	6500224	WGBKILVXECGXFV-UHFFFAOYSA-N	308.315	2.374	5	30	DEBC	
O=C1CN2CCc3ccccc3[C@@H]2c2cc([N+](=O)[O-])ccc2N1	95762800	IDEHZZWNGUGGAP-QGZVFWFLSA-N	309.325	2.494	5	30	DEBC	
COC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]	687749983	NUGIAJUXVQMDLV-LLVKDONJSA-N	310.306	2.334	5	30	DEBC	
O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1SCCO	4307093	LMEFCMXFHYMTNV-UHFFFAOYSA-N	319.342	2.327	5	30	DEBC	
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C[C@@H]([C@@]1(C)CO1)O3	95630290	YXQGLAPCZDYVLL-HNAYVOBHSA-N	323.348	2.490	5	30	DEBC	endogenous,in-man
Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1	96331917	OBTPEUAQRSSTFK-UHFFFAOYSA-N	309.303	2.167	5	30	DEBC	
Cc1cc(-c2nnc(S)n2C)nn1-c1ccc([N+](=O)[O-])cc1	115572	DYQZJCSOUZZPEQ-UHFFFAOYSA-N	316.346	2.173	5	30	DEBC	
CCOc1c2c(c([N+](=O)[O-])c(OCC)c1OCC)C(=O)OC2	33986169	FTLVJOVZLDLKLZ-UHFFFAOYSA-N	311.290	2.461	5	30	DEBC	
O=C1c2ccccc2C(=O)N1[C@H]1Cc2ccc([N+](=O)[O-])cc2C1	71873547	QPGNCHDDWKVELZ-ZDUSSCGKSA-N	308.293	2.358	5	30	DEBC	
CCOC(=O)COc1cc(F)c(Br)cc1[N+](=O)[O-]	190113228	LZBSEZHYNJFXQD-UHFFFAOYSA-N	322.086	2.438	5	30	DEBC	
Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])n1	6500225	FAXLFEZBUFKVTD-UHFFFAOYSA-N	312.278	2.205	5	30	DEBC	
Cc1nc([N+](=O)[O-])cn1CCc1noc(-c2ccsc2)n1	146190	OFWAXRFMNDUHTP-UHFFFAOYSA-N	305.319	2.454	5	30	DEBC	
O=C1N[C@@H](c2ccc3c(c2)OCO3)Nc2ccc([N+](=O)[O-])cc21	4299774	VZGVJCLHCZWSMU-AWEZNQCLSA-N	313.269	2.178	5	30	DEBC	
O[C@H]1c2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H](O)[C@@H]1O	6094736	KWFVZAJQUSRMCC-IYWMVGAKSA-N	320.344	2.386	5	30	DEBC	
O=[N+]([O-])c1cccc([C@@H](O)CNCc2ccc3c(c2)OCO3)c1	20421545	CWYOKCMZZUYCEO-AWEZNQCLSA-N	316.313	2.147	5	30	DEBC	
Cc1c(I)cc([N+](=O)[O-])cc1C(=O)O	84226576	QKUHRLBOOQGPNW-UHFFFAOYSA-N	307.043	2.206	5	30	DEBC	in-vitro
O=C(O)c1cc(-c2ccc([N+](=O)[O-])o2)c2ccccc2[n+]1[O-]	1842848	HOWCLZBHAPFFAN-UHFFFAOYSA-N	300.226	2.340	5	30	DEBC	in-man
O=C(NCc1cccs1)NC(=O)c1csc([N+](=O)[O-])c1	3128953	BRARNELETJTZHS-UHFFFAOYSA-N	311.344	2.357	5	30	DEBC	
O=C(N1CCCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c21)C(F)(F)F	669367634	AUNRHRQUOOVNIM-UHFFFAOYSA-N	319.195	2.345	5	30	DEBC	
COC(=O)c1cc(C)cc([N+](=O)[O-])c1I	78210632	ZDMNZQRGKMTCGZ-UHFFFAOYSA-N	321.070	2.294	5	30	DEBC	
O=C(Nc1cccc(-c2nnco2)c1)c1ccc([N+](=O)[O-])o1	106962	NJJPKSVBUVWZAI-UHFFFAOYSA-N	300.230	2.490	5	30	DEBC	
O=C(NC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(F)cc1F	4393231	AVZIULKBZHUIMP-UHFFFAOYSA-N	311.200	2.428	5	30	DEBC	
CNc1ncnc(Oc2ccsc2C(=O)OC)c1[N+](=O)[O-]	36049461	YJGHAUMFFIDBEH-UHFFFAOYSA-N	310.291	2.067	5	30	DEBC	
O=C(Nc1cccc([N+](=O)[O-])c1)C(=S)NCc1ccco1	172906	SZXJWESTFXCZMF-UHFFFAOYSA-N	305.315	2.244	5	30	DEBC	
N[C@H](Cc1ccc(OCc2ccccc2[N+](=O)[O-])cc1)C(=O)O	204415373	NLFOHNAFILVHGM-CQSZACIVSA-N	316.313	2.128	5	30	DEBC	
O=C1CN2CCc3ccccc3[C@H]2c2cc([N+](=O)[O-])ccc2N1	95762799	IDEHZZWNGUGGAP-KRWDZBQOSA-N	309.325	2.494	5	30	DEBC