smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)O[C@@H]1OC=C[C@@H]41	14715658	JKUJKKGMOZDDJV-UGZDLDLSSA-N	338.315	3.309	5	30	EGBC	endogenous,in-man
CN(N[C@H]1OC(=O)c2ccccc21)c1ccc(Cl)cc1[N+](=O)[O-]	4323125	HUQQEZAXNGJWGK-AWEZNQCLSA-N	333.731	3.058	5	30	EGBC	
O=C(c1ccc(F)cc1F)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1	19880059	UQLRHUGCMKWETD-UHFFFAOYSA-N	347.321	3.367	5	30	EGBC	
O=C1Nc2ccccc2/C1=C\c1c[nH]nc1-c1cccc([N+](=O)[O-])c1	605701459	XIVQMTCYTSAPBP-OQLLNIDSSA-N	332.319	3.478	5	30	EGBC	
CC(=O)Nc1ccc(NC(=O)c2cc(C)ccc2[N+](=O)[O-])c(C)c1	67894	SMCLJZRNVYXBTA-UHFFFAOYSA-N	327.340	3.422	5	30	EGBC	
O=[N+]([O-])c1cnc2ccc(I)cc2c1Cl	95221090	LKZNJZYVZCFISW-UHFFFAOYSA-N	334.500	3.401	5	30	EGBC	
O=C(c1ccc([N+](=O)[O-])cc1)N1CC(Oc2ccc(Cl)cc2)C1	135462	BFPHBAWMOSMIEA-UHFFFAOYSA-N	332.743	3.152	5	30	EGBC	
COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(n2cccc2)CC1	4347617	VROIKYDXCSNWTF-UHFFFAOYSA-N	329.356	3.024	5	30	EGBC	
O=C1O[C@H](C(=CNc2ccc([N+](=O)[O-])cc2)[N+](=O)[O-])c2ccccc21	2265279393	OSBTUDPNUNQBFZ-HNNXBMFYSA-N	341.279	3.037	5	30	EGBC	
CC(=O)Nc1cc([N+](=O)[O-])ccc1-n1cc(C)c(C(F)(F)F)n1	66373	GLHKGJKSJODPQN-UHFFFAOYSA-N	328.250	3.066	5	30	EGBC	
O=C1O[C@@H](C(=CNc2ccc([N+](=O)[O-])cc2)[N+](=O)[O-])c2ccccc21	2265279394	OSBTUDPNUNQBFZ-OAHLLOKOSA-N	341.279	3.037	5	30	EGBC	
COC(=O)c1ccc(Oc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1	28957233	VYRKYFLYIUWUJC-UHFFFAOYSA-N	333.296	3.191	5	30	EGBC	
CSC1=N/C(=C\c2ccc([N+](=O)[O-])s2)C(=O)N1Cc1ccco1	4698178	CFKIYXJSWYTYJW-XFFZJAGNSA-N	349.393	3.352	5	30	EGBC	
O=C(OCc1cc(F)cc(F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3137902	CYOUHAQRQANPAS-UHFFFAOYSA-N	338.222	3.138	5	30	EGBC	
O=[N+]([O-])c1ccccc1CS(=O)(=O)c1nc2ccccc2s1	162549	RLXJVCWHBHVJMS-UHFFFAOYSA-N	334.378	3.178	5	30	EGBC	
O=[N+]([O-])c1ccc([C@H](O)CC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	113369365	UWHDPSHAHWBHHT-HZPDHXFCSA-N	332.312	3.050	5	30	EGBC	
O=C(CSC(=S)NNc1ccccc1)c1cccc([N+](=O)[O-])c1	93223	RERNLPFMUJSBQA-UHFFFAOYSA-N	347.421	3.412	5	30	EGBC	
COc1cc([C@H]2Oc3ccccc3C=C2[N+](=O)[O-])cc(OC)c1OC	100958	JUGUCDBIOOLMTO-QGZVFWFLSA-N	343.335	3.464	5	30	EGBC	
O=C1O[C@@H](C(=CNc2cc(Cl)ccc2O)[N+](=O)[O-])c2ccccc21	2265276490	LPWFEDGLJDFTSH-OAHLLOKOSA-N	346.726	3.487	5	30	EGBC	
COc1cc(C=C[N+](=O)[O-])c([N+](=O)[O-])cc1OCc1ccccc1	2265289692	JSBRNDUJBKQPGF-UHFFFAOYSA-N	330.296	3.430	5	30	EGBC	
COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)O[C@@H]1OC=C[C@H]41	14715660	JKUJKKGMOZDDJV-HOGDKLEQSA-N	338.315	3.309	5	30	EGBC	endogenous,in-man
COc1cc(C=CC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])cc1OC	2265259426	NAIODXVRJHBNCR-UHFFFAOYSA-N	346.314	3.403	5	30	EGBC	
CC1(C)CCc2c(c(O)cc3oc4cc(O)cc(O)c4c(=O)c23)O1	14768909	JXBWMJZDYVJVIV-UHFFFAOYSA-N	328.320	3.167	5	30	EGBC	biogenic,in-vitro
C[C@@H]1C[C@H](Cc2ccc([N+](=O)[O-])cc2)N(C(=O)OC(C)(C)C)C1=O	1504000212	NXMKCEKENYJMMR-BXUZGUMPSA-N	334.372	3.309	5	30	EGBC	
O=[N+]([O-])c1cc(Br)cc(F)c1I	306405462	AJBGBQMBUPYOLU-UHFFFAOYSA-N	345.893	3.101	5	30	EGBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)Nc1ccc(F)cc1F	167417	ZMTAYOQXHYALCP-UHFFFAOYSA-N	338.266	3.143	5	30	EGBC	
O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Nc1ccc(Cl)cc1	33608243	NPIGPRQZIZVVCV-UHFFFAOYSA-N	328.733	3.239	5	30	EGBC	
CC[N+](C)(CC)CCN(C(=O)c1ccc(N)cc1)c1ccccc1	2020631	CCVUNVMAYNECHX-UHFFFAOYSA-O	326.464	3.402	5	30	EGBC	
NS(=O)(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1	4323828	MJCPRPFNXHFMNH-UHFFFAOYSA-N	344.801	3.047	5	30	EGBC	
CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1	113932	GMSGAECHCFSAQK-UHFFFAOYSA-N	340.426	3.432	5	30	EGBC	
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C[C@@H]2Sc1cccs1	169947	VUPUISNBHVXDMK-JTQLQIEISA-N	327.408	3.277	5	30	EGBC	
O=[N+]([O-])C(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	2265270030	ZNDKBFYTXMHBCV-UHFFFAOYSA-N	338.772	3.301	5	30	EGBC	
O=C(Nc1ccc2c(c1)OCO2)c1cc2cccc([N+](=O)[O-])c2[nH]1	171585	JTRWKMIAEQIXRB-UHFFFAOYSA-N	325.280	3.057	5	30	EGBC	
CN(N[C@@H]1OC(=O)c2ccccc21)c1ccc(Cl)cc1[N+](=O)[O-]	4323126	HUQQEZAXNGJWGK-CQSZACIVSA-N	333.731	3.058	5	30	EGBC	
CC(=O)Nc1c([N+](=O)[O-])ccc2cnc(-n3ccc4ccncc43)cc12	1857792999	YRJWLNZJBQWCRX-UHFFFAOYSA-N	347.334	3.440	5	30	EGBC	
C[N+]1(C)CCC[C@@H]1COC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	585	KASKRXOORXMTTP-TZIWHRDSSA-N	346.491	3.237	5	30	EGBC	in-man
O=C1O[C@H](C(=CNc2cc(Cl)ccc2O)[N+](=O)[O-])c2ccccc21	2265276489	LPWFEDGLJDFTSH-HNNXBMFYSA-N	346.726	3.487	5	30	EGBC	
CO[N+](C)(C)CCOC(=O)C1c2ccccc2Oc2ccccc21	1852191	LKZLEDNUSBPQKS-UHFFFAOYSA-N	328.388	3.105	5	30	EGBC	
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C[C@H]2Sc1cccs1	169950	VUPUISNBHVXDMK-SNVBAGLBSA-N	327.408	3.277	5	30	EGBC	
COc1ccc(C2=NO[C@@H](COc3ccc([N+](=O)[O-])cc3)C2)cc1	158282	YVQXLBJIPYSRSE-MRXNPFEDSA-N	328.324	3.175	5	30	EGBC	
O=[N+]([O-])c1cccc(CN2CCN(c3cccc4[nH]ccc34)CC2)c1	61966115	FGQUVUATGFAKAH-UHFFFAOYSA-N	336.395	3.398	5	30	EGBC	
O=C(NC(=S)Nc1ccc(Cl)cc1)c1csc([N+](=O)[O-])c1	143309	HXFSFFNGTNOZMR-UHFFFAOYSA-N	341.801	3.437	5	30	EGBC	
CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])o1	90980	OASNGLRREXBINI-UHFFFAOYSA-N	338.341	3.241	5	30	EGBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N[C@@H]1CCSC1	4306720	DOAAIPHQWHUYNA-SSDOTTSWSA-N	337.279	3.439	5	30	EGBC	
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C[C@@H]2SCc1ccccc1	169965	LMIUJUNCERPCJI-AWEZNQCLSA-N	335.406	3.357	5	30	EGBC	
O=[N+]([O-])c1cccc(-c2nnn(Cc3c(F)cccc3Cl)n2)c1	90096	AGSXHFYFMDTNHD-UHFFFAOYSA-N	333.710	3.089	5	30	EGBC	
O=C(Nc1cc2cc([N+](=O)[O-])ccc2oc1=O)c1c(F)cccc1F	151053	JMKKAGMOJJCQLK-UHFFFAOYSA-N	346.245	3.232	5	30	EGBC	
O=C(Nc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1O	96331908	RJVNQNAWOLCORV-UHFFFAOYSA-N	337.129	3.315	5	30	EGBC	
O=C(NC(=S)Nc1ccccc1Cl)c1csc([N+](=O)[O-])c1	143308	FWNVLKZVIQONRV-UHFFFAOYSA-N	341.801	3.437	5	30	EGBC	
Cc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)c(Cl)cc1Cl	91617	BPQWJZPSUYKDSY-UHFFFAOYSA-N	347.179	3.438	5	30	EGBC	
COc1ccc(C2=NO[C@H](COc3ccc([N+](=O)[O-])cc3)C2)cc1	158283	YVQXLBJIPYSRSE-INIZCTEOSA-N	328.324	3.175	5	30	EGBC	
CCCCCC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	5421800	FMJJTNGRCQKUIJ-LBPRGKRZSA-N	325.321	3.339	5	30	EGBC	
CN(C)c1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]	4364010	OTOVXTRWRNFAGK-UHFFFAOYSA-N	328.250	3.262	5	30	EGBC	
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C[C@H]2SCc1ccccc1	169968	LMIUJUNCERPCJI-CQSZACIVSA-N	335.406	3.357	5	30	EGBC	
COc1ccccc1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1	4336185	YQJREQCYYPPYRV-UHFFFAOYSA-N	342.395	3.480	5	30	EGBC	
O=C(OCCSc1ccc([N+](=O)[O-])c2nonc12)c1ccccc1	3467155	DXBSZXXFALMGNJ-UHFFFAOYSA-N	345.336	3.080	5	30	EGBC	
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1	111872870	ZFEJLICGFDNABR-UHFFFAOYSA-N	349.215	3.063	5	30	EGBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N[C@H]1CCSC1	4306722	DOAAIPHQWHUYNA-ZETCQYMHSA-N	337.279	3.439	5	30	EGBC	
CCCCCC[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	4824641	FMJJTNGRCQKUIJ-GFCCVEGCSA-N	325.321	3.339	5	30	EGBC	
O=[N+]([O-])C(=CNc1cccc(Cl)c1)S(=O)(=O)c1ccccc1	2265270045	CZWRRVDCGVTRPU-UHFFFAOYSA-N	338.772	3.301	5	30	EGBC	
COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(Cl)cc1	5681116	FZWJNFCPFMMEDL-UHFFFAOYSA-N	342.760	3.058	5	30	EGBC	
O=C1NC(=O)c2cc([N+](=O)[O-])c(SCc3ccc(Cl)cc3)cc21	93648	BNVKIERHLLFYBP-UHFFFAOYSA-N	348.767	3.424	5	30	EGBC	
COc1cc(OC)cc([C@H](C[N+](=O)[O-])Sc2ccccc2N)c1	102418	BXZSJLYRQWPWJX-INIZCTEOSA-N	334.397	3.396	5	30	EGBC	
COc1cc([C@@H]2Oc3ccccc3C=C2[N+](=O)[O-])cc(OC)c1OC	100956	JUGUCDBIOOLMTO-KRWDZBQOSA-N	343.335	3.464	5	30	EGBC	
C[N+]1(C)CCC[C@H]1COC(=O)[C@](O)(c1ccccc1)C1CCCCC1	1999363	KASKRXOORXMTTP-FPOVZHCZSA-N	346.491	3.237	5	30	EGBC	in-man
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCSCC1	4306564	ILLSKTCFAYUNCX-UHFFFAOYSA-N	337.279	3.075	5	30	EGBC	
CCOC(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1[N+](=O)[O-]	4348005	SWRCXVVWHSWYBN-UHFFFAOYSA-N	325.390	3.335	5	30	EGBC	
Cc1cc(C(=O)NCCSCc2ccc([N+](=O)[O-])cc2)c(C)o1	4324965	CGSPASICBNKBFM-UHFFFAOYSA-N	334.397	3.468	5	30	EGBC	
Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(-c2cccnc2)s1	147929	WEISVGDFBPZSRJ-UHFFFAOYSA-N	328.353	3.106	5	30	EGBC	
O=[N+]([O-])C(=CNc1ccccc1Cl)S(=O)(=O)c1ccccc1	2265270095	QYRGUXBFECNJSG-UHFFFAOYSA-N	338.772	3.301	5	30	EGBC	
COC(=O)CSCCc1nc(-c2ccc([N+](=O)[O-])cc2)cs1	4390724	GWSBCTURRDVEQT-UHFFFAOYSA-N	338.410	3.167	5	30	EGBC	
Cc1ccc(C(=O)C2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1	19880056	GDFZTNGDDGLHKJ-UHFFFAOYSA-N	325.368	3.398	5	30	EGBC	
CCOc1ccccc1/C=C1/N=C(c2cccc([N+](=O)[O-])c2)OC1=O	70892	FVBKLBZXCPKYND-RVDMUPIBSA-N	338.319	3.338	5	30	EGBC	
O=[N+]([O-])c1ccc([C@@H](O)CC[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	117701305	UWHDPSHAHWBHHT-IYBDPMFKSA-N	332.312	3.050	5	30	EGBC	
Cc1ccc(CSc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)cc1	93651	ZMLQNXWWYZZVJB-UHFFFAOYSA-N	328.349	3.079	5	30	EGBC	
Cc1ccc([N+](=O)[O-])c(NC(=O)NC(=O)c2c(F)cccc2F)c1C	4300444	APIBJOOEKDJGJT-UHFFFAOYSA-N	349.293	3.452	5	30	EGBC	
COC(=O)c1ccccc1SCC(=O)c1cccc([N+](=O)[O-])c1	80206	GRINYJAIOOFXKV-UHFFFAOYSA-N	331.349	3.356	5	30	EGBC	
C[N+]1(C)CCC[C@@H]1COC(=O)[C@](O)(c1ccccc1)C1CCCCC1	1999364	KASKRXOORXMTTP-CTNGQTDRSA-N	346.491	3.237	5	30	EGBC	in-man
O=[N+]([O-])c1cnc2cc(I)ccc2c1Cl	585681362	UUWKNEPAGXBUGS-UHFFFAOYSA-N	334.500	3.401	5	30	EGBC	
CCOc1ccc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1	70885	JZGYVFWXLCFVON-MHWRWJLKSA-N	338.319	3.338	5	30	EGBC	
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)n1ccc2ccccc21	6584254	MOLBEASYUVSQIJ-UHFFFAOYSA-N	336.756	3.440	5	30	EGBC	
O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1	158908	BNWSFBZNPRJXKE-UHFFFAOYSA-N	343.393	3.273	5	30	EGBC	
COc1c(OC)c(OC)c2c(oc3cccc4oc(=O)cc2c43)c1O	200272217	UNMIIMSOJXFNMP-UHFFFAOYSA-N	342.303	3.424	5	30	EGBC	
COc1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2N)c(OC)c1	102943	QPCFFVLOUPIHND-INIZCTEOSA-N	334.397	3.396	5	30	EGBC	
C[C@H]1C[C@H](Cc2ccc([N+](=O)[O-])cc2)N(C(=O)OC(C)(C)C)C1=O	1504000219	NXMKCEKENYJMMR-SMDDNHRTSA-N	334.372	3.309	5	30	EGBC	
COc1cc(OC)cc([C@@H](C[N+](=O)[O-])Sc2ccccc2N)c1	102414	BXZSJLYRQWPWJX-MRXNPFEDSA-N	334.397	3.396	5	30	EGBC	
C[N+](C)(C)CCOC(=O)c1ccc2cc(Br)ccc2c1	2597033	ACGSRGGAJMBCQX-UHFFFAOYSA-N	337.237	3.465	5	30	EGBC	
CSCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	4306337	CQYGWEKBBXGXOP-UHFFFAOYSA-N	325.268	3.297	5	30	EGBC	
COc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)cc(C(F)(F)F)c1	142301	QKFOMRZZGDUWGS-UHFFFAOYSA-N	330.218	3.468	5	30	EGBC	
COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)O[C@H]1OC=C[C@H]41	14715656	JKUJKKGMOZDDJV-AYLIAGHASA-N	338.315	3.309	5	30	EGBC	endogenous,in-man
O=C(c1ccc(F)cc1)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1	19880053	ZQTYZBLQTDOZIU-UHFFFAOYSA-N	329.331	3.228	5	30	EGBC	
O=c1[nH][nH]c(=O)n1CCCc1cc2cccc3ccc4cccc1c4c32	163977	UOZOVCJOEFHKCA-UHFFFAOYSA-N	343.386	3.395	5	30	EGBC	
COc1ccc([C@@H](C[N+](=O)[O-])Sc2ccccc2N)c(OC)c1	102940	QPCFFVLOUPIHND-MRXNPFEDSA-N	334.397	3.396	5	30	EGBC	
O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]	12369272	XLYVQVWMTOLDNL-ZROIWOOFSA-N	332.319	3.478	5	30	EGBC	
C[N+]1(C)CCC[C@H]1COC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	1999362	KASKRXOORXMTTP-PZJWPPBQSA-N	346.491	3.237	5	30	EGBC	in-man
O=c1ccc([N+](=O)[O-])cn1Cc1cc(Cl)ccc1OC(F)F	24826522	IQIASUIZAFMLSC-UHFFFAOYSA-N	330.674	3.060	5	30	EGBC