smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])cn2)CC1	19925048	KQHHPRLLPPKMLV-UHFFFAOYSA-N	313.357	3.382	5	30	DGBC	
O=C1CCC(c2ccc(F)cc2)=NN1c1ccc([N+](=O)[O-])cc1	4300640	GJUYQSQDRBXKDU-UHFFFAOYSA-N	313.288	3.265	5	30	DGBC	
O=c1c2cc(Cl)ccc2oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc12	32285544	BBMKNRKMALLWEU-UHFFFAOYSA-N	320.644	3.416	5	30	DGBC	
O=[N+]([O-])c1cccnc1Sc1nccc(-c2ccco2)n1	172386	RVDSSJZUNOCHGP-UHFFFAOYSA-N	300.299	3.191	5	30	DGBC	
CNc1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]	4362554	FOMSOBITQIXEGO-UHFFFAOYSA-N	314.223	3.238	5	30	DGBC	
O=[N+]([O-])c1ccc(Nc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1	100061502	RHTGPRLQFAYVBM-UHFFFAOYSA-N	304.218	3.155	5	30	DGBC	
CC(=O)Nc1cc([N+](=O)[O-])ccc1Sc1ccccc1N	66229	QABFRATXHNDZJB-UHFFFAOYSA-N	303.343	3.287	5	30	DGBC	
COc1cccc([C@@H](C[N+](=O)[O-])Sc2ccccc2N)c1O	103374	CRJKDTXVEKWQSZ-CQSZACIVSA-N	320.370	3.093	5	30	DGBC	
O=C1O[C@H](C(=CNc2ccc(F)cc2)[N+](=O)[O-])c2ccccc21	2265279425	YERPVUPTRGZFEY-HNNXBMFYSA-N	314.272	3.267	5	30	DGBC	
O=C(OCCc1ccccc1/C=C\[N+](=O)[O-])c1ccc(F)cc1	4698700	KOYSMCFIMITNME-LUAWRHEFSA-N	315.300	3.473	5	30	DGBC	
O=[N+]([O-])c1ccc(-[n+]2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1	6116701	NRQITUNEBCHJCK-UHFFFAOYSA-N	322.300	3.447	5	30	DGBC	
CC(=O)c1cc2c(cc(O)c3c(=O)c4ccccc4n(C)c32)o1	15266816	GZVRDNACRGJZNW-UHFFFAOYSA-N	307.305	3.346	5	30	DGBC	endogenous,in-man
COC(=O)c1cnc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1	127682	VYJSORVMGHDFMV-UHFFFAOYSA-N	304.327	3.236	5	30	DGBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCn1ccnc1	4300341	DTWYXMBWTASCTF-UHFFFAOYSA-N	314.267	3.312	5	30	DGBC	
CC[C@@](Br)(COC(=O)Nc1ccccc1)[N+](=O)[O-]	5923831	FOFZHBKHCDFOPR-NSHDSACASA-N	317.139	3.013	5	30	DGBC	
COCC(=O)Nc1cc(Sc2ccccc2)ccc1[N+](=O)[O-]	33605208	LBHWUDRAIQBYHH-UHFFFAOYSA-N	318.354	3.331	5	30	DGBC	in-vitro
COC(=O)c1cnc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1	4394895	QBFDOFIKLDNRNS-UHFFFAOYSA-N	307.693	3.173	5	30	DGBC	
O=C(O[C@@H]1C[C@H]2CCC[C@H]1C2)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	247308859	HVKPNFOCUSLLNO-PKFCDNJMSA-N	320.301	3.239	5	30	DGBC	
O=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(F)c1	114031924	REGUWZVPUVLAMT-DLBZAZTESA-N	300.333	3.070	5	30	DGBC	
CC(=O)Nc1cc(N2C[C@@H](C)C[C@H](C)C2)c(F)cc1[N+](=O)[O-]	4300000	CJPKUGYRFGVURA-UWVGGRQHSA-N	309.341	3.175	5	30	DGBC	
O=C1O[C@@H](C(=CNc2ccc(F)cc2)[N+](=O)[O-])c2ccccc21	2265279426	YERPVUPTRGZFEY-OAHLLOKOSA-N	314.272	3.267	5	30	DGBC	
CC1(C)CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)N1[O]	117567613	XTIGNKARWVLRNV-UHFFFAOYSA-N	321.353	3.119	5	30	DGBC	
CN(c1ccccc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	59200354	QNMFHVHLGOZVAH-UHFFFAOYSA-N	318.245	3.179	5	30	DGBC	
Cc1nn(-c2ccccc2)c(-c2ccccc2[N+](=O)[O-])c1C(=O)O	173453	GRLZVZTWQPOBNX-UHFFFAOYSA-N	323.308	3.454	5	30	DGBC	
O=C(c1ccccc1)C1CCN(c2ncccc2[N+](=O)[O-])CC1	19924616	UVYZNMBECUPOTB-UHFFFAOYSA-N	311.341	3.089	5	30	DGBC	
CC(C)(C)OC(=O)c1cc(Br)cc([N+](=O)[O-])c1	124036608	DNNMXSXRBJESFN-UHFFFAOYSA-N	302.124	3.313	5	30	DGBC	
CCOC(=O)c1[nH]c2ncc([N+](=O)[O-])cc2c1-c1ccccc1	143404896	RPOCRRPVAYWSAL-UHFFFAOYSA-N	311.297	3.315	5	30	DGBC	
COc1cccc([C@H](C[N+](=O)[O-])Sc2ccccc2N)c1O	103379	CRJKDTXVEKWQSZ-AWEZNQCLSA-N	320.370	3.093	5	30	DGBC	
CC(=O)N=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1	604935372	VPKBNFVPXKODST-UHFFFAOYSA-N	303.321	3.115	5	30	DGBC	
Cc1nn(C)c(Sc2ccc(C(F)(F)F)cn2)c1[N+](=O)[O-]	142788	CVXMAZMXTQHZOQ-UHFFFAOYSA-N	318.280	3.202	5	30	DGBC	
O=[N+]([O-])c1ccc(-c2nnc(Br)s2)c(F)c1	71051798	NVRUSABSTYHTPM-UHFFFAOYSA-N	304.100	3.015	5	30	DGBC	
O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1cccs1	33090799	RLTNIWJCLHLMDP-XYOKQWHBSA-N	300.295	3.001	5	30	DGBC	
O=[N+]([O-])c1c(Br)ccc2[nH]c(C(F)(F)F)nc12	5425337	YFYACJUPYYEJMJ-UHFFFAOYSA-N	310.029	3.252	5	30	DGBC	
COc1cc(COc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	67993	ZRUDTUQXRYQZKK-UHFFFAOYSA-N	319.313	3.200	5	30	DGBC	
C[P@](=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	6068363	FOSFAUMXZKVQMV-QFIPXVFZSA-N	322.213	3.115	5	30	DGBC	
COC(=O)Cc1ccccc1Sc1ccccc1[N+](=O)[O-]	136348	MKGZWRRWVDROPR-UHFFFAOYSA-N	303.339	3.462	5	30	DGBC	
C[P@@](=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	6068383	FOSFAUMXZKVQMV-JOCHJYFZSA-N	322.213	3.115	5	30	DGBC	
COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NCC2	68239	CQIOJOVNMUOUTO-UHFFFAOYSA-N	312.325	3.006	5	30	DGBC	
CC(=O)Nc1cc(N2C[C@@H](C)C[C@@H](C)C2)c(F)cc1[N+](=O)[O-]	13463891	CJPKUGYRFGVURA-AOOOYVTPSA-N	309.341	3.175	5	30	DGBC	
Cc1noc(NC(=O)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]	4350267	RKXJEFUQOYIHDH-UHFFFAOYSA-N	315.207	3.162	5	30	DGBC	
O=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)c1c(O)nncn12	81250	VIJGARMXIXUQEI-UHFFFAOYSA-N	306.281	3.163	5	30	DGBC	
CC(=O)Nc1cc(N2C[C@H](C)C[C@@H](C)C2)c(F)cc1[N+](=O)[O-]	4300001	CJPKUGYRFGVURA-NXEZZACHSA-N	309.341	3.175	5	30	DGBC	
COc1cc(C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	71261226	TYWOWCDENNDOES-UHFFFAOYSA-N	301.298	3.385	5	30	DGBC	
CC(C)(C)OC(=O)NOc1ccc([N+](=O)[O-])cc1C(F)(F)F	145361620	ZWCMTPSLHZTLEL-UHFFFAOYSA-N	322.239	3.432	5	30	DGBC	
COc1ccc([C@@H](C[N+](=O)[O-])Sc2cccc(N)c2)cc1	70199	IBOUAYOSSPUQQC-OAHLLOKOSA-N	304.371	3.388	5	30	DGBC	
CCN(CCO)[C@@H]1C=CC(/C=C/c2ccc([N+](=O)[O-])cc2)=CC1	96346905	JBXMOMCJZXCJFP-REMYHPOOSA-N	314.385	3.177	5	30	DGBC	
O=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1F	203559877	JGEJNSUYFKBRNM-DOTOQJQBSA-N	300.333	3.070	5	30	DGBC	
CCOC(=O)c1c(Nc2ccccc2)sc([N+](=O)[O-])c1N	4363076	VTENDZITEQLYKZ-UHFFFAOYSA-N	307.331	3.159	5	30	DGBC	
CC(C)NC(=O)n1nccc1-c1ccc([N+](=O)[O-])cc1Cl	172363	BNUBSFFUMSLBQY-UHFFFAOYSA-N	308.725	3.078	5	30	DGBC	
Cc1ccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1	78078	QJBWTQJNCPCLAD-UHFFFAOYSA-N	312.325	3.423	5	30	DGBC	
CC(C)Oc1cc([N+](=O)[O-])c(OC(C)C)cc1N1CCOCC1	5138391	QKOQWHQAZFRCQI-UHFFFAOYSA-N	324.377	3.006	5	30	DGBC	
O=[N+]([O-])c1cccnc1Oc1ncnc2cc(Cl)ccc12	153198	BCFCQZKJAGAPSY-UHFFFAOYSA-N	302.677	3.379	5	30	DGBC	
CCCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C)O	22064537	FYPCGBQHFCQEEE-SWLSCSKDSA-N	308.378	3.044	5	30	DGBC	in-vitro
O=[N+]([O-])c1ccc(-c2cn3nc(C(F)(F)F)sc3n2)cc1	150439	ODDFEKFMOBHBSM-UHFFFAOYSA-N	314.248	3.385	5	30	DGBC	
Cc1ccc(S(=O)(=O)n2ccc3cccc([N+](=O)[O-])c32)cc1	575629547	JEKTYRMYTBZKKA-UHFFFAOYSA-N	316.338	3.095	5	30	DGBC	
COc1ccccc1[C@@H](C[N+](=O)[O-])Sc1ccccc1N	101667	VLEFNERDROMIQH-OAHLLOKOSA-N	304.371	3.388	5	30	DGBC	
COc1ccccc1[C@H](C[N+](=O)[O-])Sc1ccccc1N	101669	VLEFNERDROMIQH-HNNXBMFYSA-N	304.371	3.388	5	30	DGBC	
Cc1cc(C(F)(F)F)nc2c([N+](=O)[O-])c(C(C)(C)C)nn12	124719	MSNPFIKLDRESES-UHFFFAOYSA-N	302.256	3.262	5	30	DGBC	
C[C@@H]1c2ccsc2CCN1C(=O)c1csc([N+](=O)[O-])c1	143572	VJDJTRIEBHLOFH-MRVPVSSYSA-N	308.384	3.477	5	30	DGBC	
Cc1ccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1	5322879	UEYCPPADWNIXET-UHFFFAOYSA-N	312.285	3.279	5	30	DGBC	
Cc1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1[N+](=O)[O-]	110560	LIFUUTUCQUJJOO-UHFFFAOYSA-N	306.268	3.363	5	30	DGBC	
O=[N+]([O-])c1cccc(-c2nnc3n2-c2ccccc2SC3)c1	160433	AEPBTXBLPCDGKE-UHFFFAOYSA-N	310.338	3.448	5	30	DGBC	
O=C(O[C@H]1C[C@H]2CCC[C@H]1C2)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	247308851	HVKPNFOCUSLLNO-BHDSKKPTSA-N	320.301	3.239	5	30	DGBC	
Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1	4299728	SLCPOMCHBJXWIR-UHFFFAOYSA-N	301.258	3.064	5	30	DGBC	
c1ccc2c(c1)c1ccccc1c1nc(N3CCOCC3)nnc21	134140	RKBSXBMXNOEXNR-UHFFFAOYSA-N	316.364	3.168	5	30	DGBC	
COc1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc12	90791	ZBDGUDDZLCHJHI-UHFFFAOYSA-N	319.298	3.058	5	30	DGBC	
COc1ccc(C(=O)O[C@@H]2CC[C@@H]3CC[N+](C)(C)C[C@@H]3C2)cc1	3628298	YOJIOAQNBHJUPH-UWWQBHOKSA-N	318.437	3.117	5	30	DGBC	
O=[N+]([O-])c1cccc(-c2cn3cc(Br)cnc3n2)c1	39325743	NDXKWWQVZSSAHI-UHFFFAOYSA-N	319.118	3.067	5	30	DGBC	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2[nH]c3ccccc3c(=O)c12	81344	MPFDDCRXFAWJHX-UHFFFAOYSA-N	320.308	3.084	5	30	DGBC	
CCOC(=O)Cn1c2ccc(F)cc2c2nc3ccccc3nc21	84024	WMAXTECZUUEDOA-UHFFFAOYSA-N	323.327	3.440	5	30	DGBC	
O=[N+]([O-])c1ccc(/C=C/c2ccccc2)c(S(=O)(=O)O)c1	6095632	GTTBJBSBKJKGHC-VOTSOKGWSA-N	305.311	3.012	5	30	DGBC	
COC(=O)c1cn(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc12	147333076	GEJVHDCHBRPIEU-UHFFFAOYSA-N	320.301	3.119	5	30	DGBC	
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc([N+](=O)[O-])c1	151962	BXHJNQNBWDDMDJ-UHFFFAOYSA-N	317.349	3.270	5	30	DGBC	
CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl	6857067	KKAWPHZVPHAUPY-UHFFFAOYSA-N	318.716	3.438	5	30	DGBC	
CC[C@](Br)(COC(=O)Nc1ccccc1)[N+](=O)[O-]	5954767	FOFZHBKHCDFOPR-LLVKDONJSA-N	317.139	3.013	5	30	DGBC	
O=C(c1ccccc1)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1	19924629	NGSKTBKFQZABQE-UHFFFAOYSA-N	311.341	3.089	5	30	DGBC	
COc1ccc(-c2cc3cc([N+](=O)[O-])ccc3[nH]2)c(C(=O)O)c1	198658967	VVTOORRTAOWYQF-UHFFFAOYSA-N	312.281	3.450	5	30	DGBC	
COC(=O)c1cc(C)ccc1OCc1ccc([N+](=O)[O-])cc1	172624	SAMVJLLRPRYYKX-UHFFFAOYSA-N	301.298	3.269	5	30	DGBC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1[N+](=O)[O-]	35606200	RGNVHGFWQZHOQW-UHFFFAOYSA-N	317.775	3.451	5	30	DGBC	
COc1ccc([C@H](C[N+](=O)[O-])Sc2cccc(N)c2)cc1	70203	IBOUAYOSSPUQQC-HNNXBMFYSA-N	304.371	3.388	5	30	DGBC	
O=C(CSc1ccccc1C(=O)O)c1cccc([N+](=O)[O-])c1	80182	DTQZERMRFCQRDA-UHFFFAOYSA-N	317.322	3.268	5	30	DGBC	
O=[N+]([O-])c1ccc(Oc2ncnc3cc(Cl)ccc23)nc1	153202	LGKHGLUGGIPMGG-UHFFFAOYSA-N	302.677	3.379	5	30	DGBC	
COc1cc([N+](=O)[O-])c(Br)cc1Br	31777080	LLYFTAQHQDLPIT-UHFFFAOYSA-N	310.929	3.128	5	30	DGBC	
C[C@H]1c2ccsc2CCN1C(=O)c1csc([N+](=O)[O-])c1	143569	VJDJTRIEBHLOFH-QMMMGPOBSA-N	308.384	3.477	5	30	DGBC	
COc1ccc([C@@H](C[N+](=O)[O-])Sc2ccc(N)cc2)cc1	70207	JTDWNLGIRFWXLC-OAHLLOKOSA-N	304.371	3.388	5	30	DGBC	
O=C1N[C@H](c2ccc([N+](=O)[O-])s2)Nc2ccc(Cl)cc21	94314	QEKBZMWSHMTYRO-LLVKDONJSA-N	309.734	3.164	5	30	DGBC	
O=C(O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)O	173197	VNZCGDYEPFLUPF-UHFFFAOYSA-N	319.294	3.142	5	30	DGBC	
O=c1oc2c3ccccc3c(O)c3c(=O)oc4cccc1c4c32	44138461	PHGKGINKUYUOGA-UHFFFAOYSA-N	304.257	3.349	5	30	DGBC	
O=C1OC(c2ccccc2)=N/C1=C/c1ccc([N+](=O)[O-])s1	33380817	MCDPBHLJCDQHKS-DHZHZOJOSA-N	300.295	3.001	5	30	DGBC	
O=C1N[C@@H](c2ccc([N+](=O)[O-])s2)Nc2ccc(Cl)cc21	94311	QEKBZMWSHMTYRO-NSHDSACASA-N	309.734	3.164	5	30	DGBC	
O=[N+]([O-])c1ccc(Nc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1	111400261	UYOBTECBBHWNJV-UHFFFAOYSA-N	304.218	3.155	5	30	DGBC	
CSc1ccc([N+](=O)[O-])cc1-c1n[nH]cc1Br	125426	YNFGCIKAXIPGHN-UHFFFAOYSA-N	314.164	3.469	5	30	DGBC	
Cc1noc(/C=C/c2sccc2C2OCCO2)c1[N+](=O)[O-]	108580	HTELMMSRYFDRJF-NSCUHMNNSA-N	308.315	3.169	5	30	DGBC	
O=[N+]([O-])c1ccccc1Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]	111400257	VZKAEJHHEJIINU-UHFFFAOYSA-N	304.218	3.155	5	30	DGBC	
COc1ccccc1C1CCN(c2ncccc2[N+](=O)[O-])CC1	19880354	KUYHODCSVOHJGX-UHFFFAOYSA-N	313.357	3.382	5	30	DGBC	
CCOC(=O)c1cc2cc(Br)cc([N+](=O)[O-])c2o1	117699239	ZAIZUIZXYBYBJF-UHFFFAOYSA-N	314.091	3.280	5	30	DGBC	
CC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1	67891	PYFGMXCZRMLOHF-UHFFFAOYSA-N	313.313	3.114	5	30	DGBC	
COc1ccc(CCNc2ccccc2[N+](=O)[O-])cc1OC	4347981	WTYHBBAKTOTGDL-UHFFFAOYSA-N	302.330	3.267	5	30	DGBC	
COc1ccc([C@H](C[N+](=O)[O-])Sc2ccc(N)cc2)cc1	70210	JTDWNLGIRFWXLC-HNNXBMFYSA-N	304.371	3.388	5	30	DGBC	
O=[N+]([O-])c1ccc(-c2cn3cc(Br)cnc3n2)cc1	39325744	FYRUOXMTGFRKBR-UHFFFAOYSA-N	319.118	3.067	5	30	DGBC