smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N+](=O)[O-])ccc1-n1nnnc1CN	ZINC000054762404	178271879	/nfs/dbraw/zinc/27/18/79/178271879.db2.gz	AIEDPZNSEZPZAL-UHFFFAOYSA-N	0	1	234.219	0.338	10	5		BCBEMN
Cc1cc([N+](=O)[O-])ccc1NC(=O)CN	ZINC000034979739	178272305	/nfs/dbraw/zinc/27/23/05/178272305.db2.gz	NNBMQLPVSWHBLU-UHFFFAOYSA-N	0	1	209.205	0.800	10	5		BCBEMN
O=C1NCC[C@H]1NCc1cccc([N+](=O)[O-])c1	ZINC000610897262	344163145	/nfs/dbraw/zinc/16/31/45/344163145.db2.gz	QIECCQPBTDBZPI-SNVBAGLBSA-N	0	1	235.243	0.573	10	5		BCBEMN
O=[N+]([O-])c1ccc(NC[C@H]2COCCN2)nc1	ZINC000236422221	346239666	/nfs/dbraw/zinc/23/96/66/346239666.db2.gz	ZTIIERIVPGXJKP-QMMMGPOBSA-N	0	1	238.247	0.390	10	5		BCBEMN
NC(=O)CNCCOc1ccc([N+](=O)[O-])cc1	ZINC000038079400	181235003	/nfs/dbraw/zinc/23/50/03/181235003.db2.gz	QPBDOFCJSXDXAK-UHFFFAOYSA-N	0	1	239.231	0.049	10	5		BCBEMN
NCC(=O)Nc1ccc(F)cc1[N+](=O)[O-]	ZINC000034979742	181355278	/nfs/dbraw/zinc/35/52/78/181355278.db2.gz	USYOYXYJIJIXPV-UHFFFAOYSA-N	0	1	213.168	0.631	10	5		BCBEMN
NCc1nccc([N+](=O)[O-])c1OC1CC1	ZINC000095725380	181502733	/nfs/dbraw/zinc/50/27/33/181502733.db2.gz	LTLYJZFAOFVCHN-UHFFFAOYSA-N	0	1	209.205	0.990	10	5		BCBEMN
NCc1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1	ZINC000061843837	384789008	/nfs/dbraw/zinc/78/90/08/384789008.db2.gz	DAOLIHAXZKONHL-UHFFFAOYSA-N	0	1	219.204	0.839	10	5		BCBEMN
COC[C@H](N)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000159594496	134781883	/nfs/dbraw/zinc/78/18/83/134781883.db2.gz	JLGFUKMHKMYUCA-VIFPVBQESA-N	0	1	239.231	0.507	10	5		BCBEMN
COC[C@@H](N)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000159594635	350918767	/nfs/dbraw/zinc/91/87/67/350918767.db2.gz	JLGFUKMHKMYUCA-SECBINFHSA-N	0	1	239.231	0.507	10	5		BCBEMN
CCOC(=O)c1c[nH]cc([N+](=O)[O-])c1=O	ZINC000047202878	355362377	/nfs/dbraw/zinc/36/23/77/355362377.db2.gz	HOEKLRNNFXFEBP-UHFFFAOYSA-N	0	1	212.161	0.872	10	5		BCBEMN
O=C1CC[C@@H]([N+](=O)[O-])[C@@H](c2cnc[nH]2)N1	ZINC000238854261	388259377	/nfs/dbraw/zinc/25/93/77/388259377.db2.gz	NEQRCZKXSLDDDG-HTRCEHHLSA-N	0	1	210.193	0.006	10	5		BCBEMN
CN(C)C(=O)CCNCc1ccc([N+](=O)[O-])o1	ZINC000037751951	172360999	/nfs/dbraw/zinc/36/09/99/172360999.db2.gz	OGDPAUYQCZHOFT-UHFFFAOYSA-N	0	1	241.247	0.756	10	5		BCBEMN
O=[N+]([O-])c1ccccc1NC1=NCCN1	ZINC000039200726	538968981	/nfs/dbraw/zinc/96/89/81/538968981.db2.gz	AQCYGFVFRFYZNE-UHFFFAOYSA-N	0	1	206.205	0.966	10	5		BCBEMN
O=[N+]([O-])c1ccc2c(c1)NS(=O)(=O)C2	ZINC000145294198	343719621	/nfs/dbraw/zinc/71/96/21/343719621.db2.gz	QRVZMIJFHFUBIM-UHFFFAOYSA-N	0	1	214.202	0.850	10	5		BCBEMN
COc1ccc([N+](=O)[O-])cc1-c1n[nH]c(CN)n1	ZINC000072237772	187276872	/nfs/dbraw/zinc/27/68/72/187276872.db2.gz	ARLQLLSHPIOSPH-UHFFFAOYSA-N	0	1	249.230	0.847	10	5		BCBEMN
O=[N+]([O-])c1ccc(NC[C@H]2COCCN2)cc1	ZINC000236422192	346239356	/nfs/dbraw/zinc/23/93/56/346239356.db2.gz	NQDANLCXSCUJDX-JTQLQIEISA-N	0	1	237.259	0.995	10	5		BCBEMN
NCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000034979717	181355560	/nfs/dbraw/zinc/35/55/60/181355560.db2.gz	XTOCCSWGSKDAOS-UHFFFAOYSA-N	0	1	213.168	0.631	10	5		BCBEMN
CC(=O)Nc1nc(C)c([N+](=O)[O-])c(=O)[nH]1	ZINC000096330848	388816196	/nfs/dbraw/zinc/81/61/96/388816196.db2.gz	FTUUKELCLGAATN-UHFFFAOYSA-N	0	1	212.165	0.357	10	5		BCBEMN
CCNCc1nnnn1-c1cccc([N+](=O)[O-])c1	ZINC000054744724	170131411	/nfs/dbraw/zinc/13/14/11/170131411.db2.gz	UQWKPYZSGHIBHY-UHFFFAOYSA-N	0	1	248.246	0.680	10	5		BCBEMN
Cc1[nH]nc(CN2CCOCC2)c1[N+](=O)[O-]	ZINC000038917984	179833577	/nfs/dbraw/zinc/83/35/77/179833577.db2.gz	WCOWGMNIBQLKJZ-UHFFFAOYSA-N	0	1	226.236	0.459	10	5		BCBEMN
[NH3+]Cc1nc(-c2ccc([O-])c([N+](=O)[O-])c2)n[nH]1	ZINC000061843872	384788982	/nfs/dbraw/zinc/78/89/82/384788982.db2.gz	NZBINVHNVZXKDG-UHFFFAOYSA-N	0	1	235.203	0.544	10	5		BCBEMN
CCOC(=O)Cc1ccc(O)c([N+](=O)[O-])c1N	ZINC000575724557	387437710	/nfs/dbraw/zinc/43/77/10/387437710.db2.gz	IWLARYLGPJBWHC-UHFFFAOYSA-N	0	1	240.215	0.988	10	5		BCBEMN
O=C1CCC([N+](=O)[O-])[C@@H](c2ccco2)N1	ZINC000238856827	388259357	/nfs/dbraw/zinc/25/93/57/388259357.db2.gz	XGPOTQVNDBYTKG-MUWHJKNJSA-N	0	1	210.189	0.876	10	5		BCBEMN
CC(=O)O[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000013543417	717108466	/nfs/dbraw/zinc/10/84/66/717108466.db2.gz	SJFROIKHDDJIDH-UHFFFAOYSA-O	0	1	226.189	0.373	10	5		BCBEMN
O=[N+]([O-])c1ccccc1NC[C@@H]1COCCN1	ZINC000236412193	346237253	/nfs/dbraw/zinc/23/72/53/346237253.db2.gz	LLEIUXIANNPWJG-SECBINFHSA-N	0	1	237.259	0.995	10	5		BCBEMN
O=[N+]([O-])c1ccc(NC[C@@H]2COCCN2)cc1	ZINC000236421820	346239201	/nfs/dbraw/zinc/23/92/01/346239201.db2.gz	NQDANLCXSCUJDX-SNVBAGLBSA-N	0	1	237.259	0.995	10	5		BCBEMN
COc1ccc(NC2=NCCN2)c([N+](=O)[O-])c1	ZINC000675072534	538503284	/nfs/dbraw/zinc/50/32/84/538503284.db2.gz	IWLRZQOZYHEDQY-UHFFFAOYSA-N	0	1	236.231	0.975	10	5		BCBEMN
[NH3+][C@@H](Cc1cc([N+](=O)[O-])ccc1O)C(=O)[O-]	ZINC000026960725	359746869	/nfs/dbraw/zinc/74/68/69/359746869.db2.gz	XAFNUWVLFYOQSL-ZETCQYMHSA-N	0	1	226.188	0.255	10	5		BCBEMN
C[C@H](NC(=O)c1n[nH]cc1[N+](=O)[O-])C1CC1	ZINC000179267170	384826115	/nfs/dbraw/zinc/82/61/15/384826115.db2.gz	PIMKGIYZKCDJLB-YFKPBYRVSA-N	0	1	224.220	0.846	10	5		BCBEMN
CCOC(=O)Cc1cc([N+](=O)[O-])c(O)cc1N	ZINC000575724933	387459640	/nfs/dbraw/zinc/45/96/40/387459640.db2.gz	NXKTVKUKEAZTRI-UHFFFAOYSA-N	0	1	240.215	0.988	10	5		BCBEMN
O=C1CCC([N+](=O)[O-])[C@@H](c2cncs2)N1	ZINC000238856315	388259361	/nfs/dbraw/zinc/25/93/61/388259361.db2.gz	VKUDRTKQBNTQJJ-XRGYYRRGSA-N	0	1	227.245	0.740	10	5		BCBEMN
CN1CC[C@@H](Nc2ncc([N+](=O)[O-])cn2)C1	ZINC000042547947	173125288	/nfs/dbraw/zinc/12/52/88/173125288.db2.gz	DHKQASYGGSVWLE-SSDOTTSWSA-N	0	1	223.236	0.501	10	5		BCBEMN
COc1cc([N+](=O)[O-])ccc1-n1cc(CN)nn1	ZINC000050224186	175017466	/nfs/dbraw/zinc/01/74/66/175017466.db2.gz	XKTFKIATWIETFB-UHFFFAOYSA-N	0	1	249.230	0.643	10	5		BCBEMN
O=[N+]([O-])c1ccc(NC[C@@H]2COCCN2)cn1	ZINC000236421831	346239453	/nfs/dbraw/zinc/23/94/53/346239453.db2.gz	VWMQWVCRRHMUAR-SECBINFHSA-N	0	1	238.247	0.390	10	5		BCBEMN
Cc1nn(C)c(N[C@H]2CCN(C)C2)c1[N+](=O)[O-]	ZINC000042548127	180359539	/nfs/dbraw/zinc/35/95/39/180359539.db2.gz	DPCJZQCYIBVRPG-QMMMGPOBSA-N	0	1	239.279	0.753	10	5		BCBEMN
O=[N+]([O-])c1cnc(NC[C@@H]2COCCN2)s1	ZINC000236411271	350735727	/nfs/dbraw/zinc/73/57/27/350735727.db2.gz	UTCLOCGIVXQMAR-ZCFIWIBFSA-N	0	1	244.276	0.452	10	5		BCBEMN
CCOC(=O)Cc1cc(N)cc([N+](=O)[O-])c1O	ZINC000575724993	387459734	/nfs/dbraw/zinc/45/97/34/387459734.db2.gz	PKPZQKOKHKBROY-UHFFFAOYSA-N	0	1	240.215	0.988	10	5		BCBEMN
CCOC(=O)Cc1cc(O)cc(N)c1[N+](=O)[O-]	ZINC000575726164	387463254	/nfs/dbraw/zinc/46/32/54/387463254.db2.gz	ZGJRPBTYAYILKM-UHFFFAOYSA-N	0	1	240.215	0.988	10	5		BCBEMN
O=C1CCC([N+](=O)[O-])[C@H](c2cncs2)N1	ZINC000238856316	388259065	/nfs/dbraw/zinc/25/90/65/388259065.db2.gz	VKUDRTKQBNTQJJ-YLWLKBPMSA-N	0	1	227.245	0.740	10	5		BCBEMN
O=C1CCC([N+](=O)[O-])[C@H](c2cc[nH]n2)N1	ZINC000238854493	388259301	/nfs/dbraw/zinc/25/93/01/388259301.db2.gz	NZLHLORKVZDLOG-XPUUQOCRSA-N	0	1	210.193	0.006	10	5		BCBEMN
CS(=O)(=O)c1cc(N)c(O)cc1[N+](=O)[O-]	ZINC000038171563	388401665	/nfs/dbraw/zinc/40/16/65/388401665.db2.gz	FXPKBSNHMBDDQW-UHFFFAOYSA-N	0	1	232.217	0.286	10	5		BCBEMN
CN1CCN(c2ccc(N)c([N+](=O)[O-])c2)CC1	ZINC000144822374	343139349	/nfs/dbraw/zinc/13/93/49/343139349.db2.gz	DKBWCIIVNWOREJ-UHFFFAOYSA-N	0	1	236.275	0.929	10	5		BCBEMN
O=[N+]([O-])c1cnc(NC[C@H]2COCCN2)s1	ZINC000236411350	346237207	/nfs/dbraw/zinc/23/72/07/346237207.db2.gz	UTCLOCGIVXQMAR-LURJTMIESA-N	0	1	244.276	0.452	10	5		BCBEMN
O=[N+]([O-])c1ccccc1NC[C@H]1COCCN1	ZINC000236412228	350736261	/nfs/dbraw/zinc/73/62/61/350736261.db2.gz	LLEIUXIANNPWJG-VIFPVBQESA-N	0	1	237.259	0.995	10	5		BCBEMN
NC(=O)CNCc1cccc([N+](=O)[O-])c1	ZINC000020056837	181235583	/nfs/dbraw/zinc/23/55/83/181235583.db2.gz	BCUWKGNJXYYREE-UHFFFAOYSA-N	0	1	209.205	0.170	10	5		BCBEMN
COc1nn([C@H]2CCN(C)C2)cc1[N+](=O)[O-]	ZINC000584619411	358285641	/nfs/dbraw/zinc/28/56/41/358285641.db2.gz	NIWRFEYTBUDWHS-ZETCQYMHSA-N	0	1	226.236	0.677	10	5		BCBEMN
[NH3+]Cc1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1	ZINC000072236528	384841369	/nfs/dbraw/zinc/84/13/69/384841369.db2.gz	MLKVQGIZRZEKCK-UHFFFAOYSA-N	0	1	233.231	0.762	10	5		BCBEMN
Cn1c([N+](=O)[O-])cnc1CN1CCN(C)CC1	ZINC000027642446	173089593	/nfs/dbraw/zinc/08/95/93/173089593.db2.gz	QBMDUIXCYDOTRQ-UHFFFAOYSA-N	0	1	239.279	0.076	10	5		BCBEMN
O=[N+]([O-])c1ccccc1CNC[C@@H](O)CO	ZINC000083354416	584889426	/nfs/dbraw/zinc/88/94/26/584889426.db2.gz	WDBRQQUZHCLUFK-SECBINFHSA-N	0	1	226.232	0.038	10	5		BCBEMN
O=[N+]([O-])c1cccnc1NC[C@@H]1COCCN1	ZINC000236413726	346238040	/nfs/dbraw/zinc/23/80/40/346238040.db2.gz	UUHVKTJWTBLPLG-MRVPVSSYSA-N	0	1	238.247	0.390	10	5		BCBEMN
Cc1nn(C)c(N[C@@H]2CCN(C)C2)c1[N+](=O)[O-]	ZINC000042548125	180360297	/nfs/dbraw/zinc/36/02/97/180360297.db2.gz	DPCJZQCYIBVRPG-MRVPVSSYSA-N	0	1	239.279	0.753	10	5		BCBEMN
NC(=O)CCNCc1cc(F)ccc1[N+](=O)[O-]	ZINC000036747215	181225469	/nfs/dbraw/zinc/22/54/69/181225469.db2.gz	KZFMSSLPQRUVQS-UHFFFAOYSA-N	0	1	241.222	0.699	10	5		BCBEMN
NCC(=O)Nc1cc([N+](=O)[O-])c(F)cc1F	ZINC000037033135	181355963	/nfs/dbraw/zinc/35/59/63/181355963.db2.gz	OFVSKGLIGVHALL-UHFFFAOYSA-N	0	1	231.158	0.770	10	5		BCBEMN
O=C1CCC([N+](=O)[O-])[C@H](c2ccco2)N1	ZINC000238856826	388258866	/nfs/dbraw/zinc/25/88/66/388258866.db2.gz	XGPOTQVNDBYTKG-IMTBSYHQSA-N	0	1	210.189	0.876	10	5		BCBEMN
O=C1CCC([N+](=O)[O-])[C@H](c2cc[nH]n2)N1	ZINC000238854492	388259334	/nfs/dbraw/zinc/25/93/34/388259334.db2.gz	NZLHLORKVZDLOG-SVRRBLITSA-N	0	1	210.193	0.006	10	5		BCBEMN
O=[N+]([O-])c1cccnc1S(=O)(=O)NC1CC1	ZINC000095079370	388757700	/nfs/dbraw/zinc/75/77/00/388757700.db2.gz	BDIWCWLLFCIVEP-UHFFFAOYSA-N	0	1	243.244	0.431	10	5		BCBEMN
CCOc1ncc([N+](=O)[O-])cc1C(=N)N	ZINC000039099727	344800750	/nfs/dbraw/zinc/80/07/50/344800750.db2.gz	QNMYNFXQEKVULG-UHFFFAOYSA-N	0	1	210.193	0.673	10	5		BCBEMN
Cc1ccc(CN[C@@H]2CCNC2=O)cc1[N+](=O)[O-]	ZINC000594967739	348161342	/nfs/dbraw/zinc/16/13/42/348161342.db2.gz	VCYCMEOFKBPHPB-SNVBAGLBSA-N	0	1	249.270	0.881	10	5		BCBEMN
NC(=O)CNCc1ccc([N+](=O)[O-])cc1	ZINC000020056835	181235813	/nfs/dbraw/zinc/23/58/13/181235813.db2.gz	BOJRDXXKMUOOGT-UHFFFAOYSA-N	0	1	209.205	0.170	10	5		BCBEMN
C[C@@H](c1[nH]ncc1[N+](=O)[O-])N(C)CCO	ZINC000224876256	358238193	/nfs/dbraw/zinc/23/81/93/358238193.db2.gz	JBNFGAQLVXLQIR-LURJTMIESA-N	0	1	214.225	0.303	10	5		BCBEMN
CCOC(=O)Cc1c(N)c([N+](=O)[O-])ccc1O	ZINC000575724367	387438140	/nfs/dbraw/zinc/43/81/40/387438140.db2.gz	CWXUZNYKHNITIO-UHFFFAOYSA-N	0	1	240.215	0.988	10	5		BCBEMN
O=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cnc[nH]2)N1	ZINC000238854262	388259116	/nfs/dbraw/zinc/25/91/16/388259116.db2.gz	NEQRCZKXSLDDDG-POYBYMJQSA-N	0	1	210.193	0.006	10	5		BCBEMN
O=C1NCCC[C@H]1NCc1ccc([N+](=O)[O-])cc1	ZINC000050394708	387794932	/nfs/dbraw/zinc/79/49/32/387794932.db2.gz	HEUPDIGCXSJRRO-LLVKDONJSA-N	0	1	249.270	0.963	10	5		BCBEMN
O=C1CCC([N+](=O)[O-])[C@H](c2cncs2)N1	ZINC000238856313	388259327	/nfs/dbraw/zinc/25/93/27/388259327.db2.gz	VKUDRTKQBNTQJJ-SVGQVSJJSA-N	0	1	227.245	0.740	10	5		BCBEMN
Cn1c(=O)[nH]c(-c2ccncc2)c([N+](=O)[O-])c1=O	ZINC000090646261	388441628	/nfs/dbraw/zinc/44/16/28/388441628.db2.gz	BKHHCKCXZPUMQF-UHFFFAOYSA-N	0	1	248.198	0.044	10	5		BCBEMN
CCOC(=O)Cc1cc([N+](=O)[O-])c(N)cc1O	ZINC000575724579	398068941	/nfs/dbraw/zinc/06/89/41/398068941.db2.gz	KEAPXJHSHAJYJX-UHFFFAOYSA-N	0	1	240.215	0.988	10	5		BCBEMN
COc1ccc(NC(=O)CN)c([N+](=O)[O-])c1	ZINC000034979724	175141362	/nfs/dbraw/zinc/14/13/62/175141362.db2.gz	WYIZPRUJQNEFCS-UHFFFAOYSA-N	0	1	225.204	0.501	10	5		BCBEMN
O=c1[n-][n+](O)nc2ccc([N+](=O)[O-])cc12	ZINC000363413256	344958994	/nfs/dbraw/zinc/95/89/94/344958994.db2.gz	ZOEZNELPWBRGDV-UHFFFAOYSA-O	0	1	209.141	0.091	10	5		BCBEMN
O=[N+]([O-])c1ccc2c(c1)CS(=O)(=O)N2	ZINC000034579395	347086524	/nfs/dbraw/zinc/08/65/24/347086524.db2.gz	VPLMOLMXEIOGBP-UHFFFAOYSA-N	0	1	214.202	0.850	10	5		BCBEMN
O=c1[nH]c(-c2cccnn2)ncc1[N+](=O)[O-]	ZINC000220982593	345862256	/nfs/dbraw/zinc/86/22/56/345862256.db2.gz	RTUJMQNSLUKZFQ-UHFFFAOYSA-N	0	1	219.160	0.135	10	5		BCBEMN
O=C1COCCN1c1c(O)cccc1[N+](=O)[O-]	ZINC000725244765	537997589	/nfs/dbraw/zinc/99/75/89/537997589.db2.gz	VRAWTEHDNXLQDU-UHFFFAOYSA-N	0	1	238.199	0.664	10	5		BCBEMN
NCC(=O)Nc1ccc([N+](=O)[O-])cc1F	ZINC000043474410	181354907	/nfs/dbraw/zinc/35/49/07/181354907.db2.gz	UNUYMRTXFWOHLA-UHFFFAOYSA-N	0	1	213.168	0.631	10	5		BCBEMN
O=C1CCC([N+](=O)[O-])[C@H](c2ccco2)N1	ZINC000238856825	388258823	/nfs/dbraw/zinc/25/88/23/388258823.db2.gz	XGPOTQVNDBYTKG-HZGVNTEJSA-N	0	1	210.189	0.876	10	5		BCBEMN
O=C1CCC([N+](=O)[O-])[C@@H](c2ccco2)N1	ZINC000238856828	388258889	/nfs/dbraw/zinc/25/88/89/388258889.db2.gz	XGPOTQVNDBYTKG-RCOVLWMOSA-N	0	1	210.189	0.876	10	5		BCBEMN
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