smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@@H]1CCCc2cc(F)ccc21	ZINC000119559046	700632722	/nfs/dbraw/zinc/63/27/22/700632722.db2.gz	FZTGMEIBLNJKNM-CQSZACIVSA-N	-1	1	368.361	3.229	10	5		FGBEMM
CC[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(C)C	ZINC000049146853	695892590	/nfs/dbraw/zinc/89/25/90/695892590.db2.gz	RTVGXCQBWWACNP-JTQLQIEISA-N	-1	1	365.249	3.070	10	5		FGBEMM
O=c1[n-]c(Oc2ccc([N+](=O)[O-])cc2F)nc2c1cnn2-c1ccccc1	ZINC000301333672	498060816	/nfs/dbraw/zinc/06/08/16/498060816.db2.gz	CENHYFKIZHZWFU-UHFFFAOYSA-N	-1	1	367.296	3.361	10	5		FGBEMM
C[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1	ZINC000193334985	497354402	/nfs/dbraw/zinc/35/44/02/497354402.db2.gz	GJLACLBLJGGIAS-SSDOTTSWSA-N	-1	1	356.165	3.493	10	5		FGBEMM
O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@H]1CCCc2ccccc21	ZINC000194331280	713518809	/nfs/dbraw/zinc/51/88/09/713518809.db2.gz	SALWFTOUZCAVEW-AWEZNQCLSA-N	-1	1	350.371	3.090	10	5		FGBEMM
Cc1cc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c2cc([N+](=O)[O-])ccc2n1	ZINC000263565977	497800525	/nfs/dbraw/zinc/80/05/25/497800525.db2.gz	WCMLEOCFNSOBGS-VXGBXAGGSA-N	-1	1	369.299	3.151	10	5		FGBEMM
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1c[n-]c2ccc(F)cc2c1=O	ZINC000032606288	208034673	/nfs/dbraw/zinc/03/46/73/208034673.db2.gz	MWUIFEOBZSSCDT-UHFFFAOYSA-N	-1	1	361.716	3.481	10	5		FGBEMM
COc1cccc2c(=O)c(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c[n-]c12	ZINC000041056145	208279714	/nfs/dbraw/zinc/27/97/14/208279714.db2.gz	NYRAHXRUNADYPD-UHFFFAOYSA-N	-1	1	373.752	3.351	10	5		FGBEMM
C[C@@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])c1ccc(Cl)cc1	ZINC000194334126	713518818	/nfs/dbraw/zinc/51/88/18/713518818.db2.gz	SPKDGWDHWACMCL-SECBINFHSA-N	-1	1	358.778	3.427	10	5		FGBEMM
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-][C@@H]1CCOc2ccccc21	ZINC000170656248	705354962	/nfs/dbraw/zinc/35/49/62/705354962.db2.gz	IWEPHMANKUNSQS-GFCCVEGCSA-N	-1	1	368.798	3.050	10	5		FGBEMM
O=C(N[C@H]1CC2(CCCC2)Oc2ccccc21)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000193728843	497461181	/nfs/dbraw/zinc/46/11/81/497461181.db2.gz	SUNMCXYJKVWFQW-AWEZNQCLSA-N	-1	1	369.377	3.262	10	5		FGBEMM
Cc1cc([N-]c2ccc(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])no1	ZINC000102781305	570838642	/nfs/dbraw/zinc/83/86/42/570838642.db2.gz	XGLSHFSGKDCAGN-BETUJISGSA-N	-1	1	370.365	3.314	10	5		FGBEMM
C[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])c1cccc(Cl)c1	ZINC000047671055	695866196	/nfs/dbraw/zinc/86/61/96/695866196.db2.gz	QQSWQQZRIJCMJN-VIFPVBQESA-N	-1	1	358.778	3.427	10	5		FGBEMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(F)(F)F)c1	ZINC000195420681	496918202	/nfs/dbraw/zinc/91/82/02/496918202.db2.gz	JIESXZZPDAUHAT-CQSZACIVSA-N	-1	1	374.340	3.047	10	5		FGBEMM
C[C@@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])c1ccc(F)c(F)c1	ZINC000194334369	713518833	/nfs/dbraw/zinc/51/88/33/713518833.db2.gz	BYDDZEYYMAYLJW-MRVPVSSYSA-N	-1	1	360.313	3.052	10	5		FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(F)(F)F)cc1	ZINC000122002093	494907707	/nfs/dbraw/zinc/90/77/07/494907707.db2.gz	KOJYRGCLRLIOIT-CQSZACIVSA-N	-1	1	374.340	3.047	10	5		FGBEMM
O=C([N-]c1nnc(C(F)(F)F)s1)c1cc(Cl)cc([N+](=O)[O-])c1	ZINC000129039315	495186677	/nfs/dbraw/zinc/18/66/77/495186677.db2.gz	UURVHQLVNIAQHE-UHFFFAOYSA-N	-1	1	352.681	3.371	10	5		FGBEMM
CC[C@@H]([N-]S(=O)(=O)c1c(F)cccc1F)c1cccc([N+](=O)[O-])c1	ZINC000175113525	496251461	/nfs/dbraw/zinc/25/14/61/496251461.db2.gz	XVBRGWXFPHMGBO-CQSZACIVSA-N	-1	1	356.350	3.303	10	5		FGBEMM
O=C(N[C@@H]1CC2(CCCC2)Oc2ccccc21)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000193728828	497461813	/nfs/dbraw/zinc/46/18/13/497461813.db2.gz	SUNMCXYJKVWFQW-CQSZACIVSA-N	-1	1	369.377	3.262	10	5		FGBEMM
C[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])c1ccc(Cl)cc1	ZINC000194334110	713518825	/nfs/dbraw/zinc/51/88/25/713518825.db2.gz	SPKDGWDHWACMCL-VIFPVBQESA-N	-1	1	358.778	3.427	10	5		FGBEMM
CC[C@H]([N-]S(=O)(=O)c1c(F)cccc1F)c1cccc([N+](=O)[O-])c1	ZINC000090222827	494456607	/nfs/dbraw/zinc/45/66/07/494456607.db2.gz	XVBRGWXFPHMGBO-AWEZNQCLSA-N	-1	1	356.350	3.303	10	5		FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCCc3cc(F)ccc32)s1	ZINC000119534947	495185316	/nfs/dbraw/zinc/18/53/16/495185316.db2.gz	YUTXUWDHAFOTTA-GFCCVEGCSA-N	-1	1	356.400	3.151	10	5		FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCc3cc(Cl)ccc32)s1	ZINC000066333999	494314038	/nfs/dbraw/zinc/31/40/38/494314038.db2.gz	ZPCHKHKUVDWRMD-NSHDSACASA-N	-1	1	358.828	3.276	10	5		FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@H](C(F)(F)F)C2)c(F)c1	ZINC000055220889	494315928	/nfs/dbraw/zinc/31/59/28/494315928.db2.gz	IWGRDKSOKPDZSN-DTWKUNHWSA-N	-1	1	370.324	3.133	10	5		FGBEMM
O=[N+]([O-])c1cc(-c2nc(-c3ccc(Br)o3)n[nH]2)ccc1[O-]	ZINC000072237703	494146045	/nfs/dbraw/zinc/14/60/45/494146045.db2.gz	HXGMXFNQMNGYRT-UHFFFAOYSA-N	-1	1	351.116	3.108	10	5		FGBEMM
O=c1[n-]cnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-]	ZINC000040659835	205075320	/nfs/dbraw/zinc/07/53/20/205075320.db2.gz	QLVRZKRODJTMFQ-UHFFFAOYSA-N	-1	1	363.127	3.193	10	5		FGBEMM
C[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])c1ccc(F)c(F)c1	ZINC000194334354	713518625	/nfs/dbraw/zinc/51/86/25/713518625.db2.gz	BYDDZEYYMAYLJW-QMMMGPOBSA-N	-1	1	360.313	3.052	10	5		FGBEMM
Cc1cc([N-]c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])no1	ZINC000102781308	570838550	/nfs/dbraw/zinc/83/85/50/570838550.db2.gz	XGLSHFSGKDCAGN-STQMWFEESA-N	-1	1	370.365	3.314	10	5		FGBEMM
Cc1cccnc1Nc1ncnc(Nc2ccc(C(=O)[O-])cc2)c1[N+](=O)[O-]	ZINC000040626093	205074310	/nfs/dbraw/zinc/07/43/10/205074310.db2.gz	RICMIPGVOOYTPX-UHFFFAOYSA-N	-1	1	366.337	3.274	10	5		FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCC[C@H](C(F)(F)F)C2)c(F)c1	ZINC000055220891	494315880	/nfs/dbraw/zinc/31/58/80/494315880.db2.gz	IWGRDKSOKPDZSN-IUCAKERBSA-N	-1	1	370.324	3.133	10	5		FGBEMM
C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1	ZINC000193334974	497353227	/nfs/dbraw/zinc/35/32/27/497353227.db2.gz	GJLACLBLJGGIAS-ZETCQYMHSA-N	-1	1	356.165	3.493	10	5		FGBEMM
Cc1ccc([N-]c2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])nc1	ZINC000040584390	208257560	/nfs/dbraw/zinc/25/75/60/208257560.db2.gz	QJIHTKSCYGAMJY-UHFFFAOYSA-N	-1	1	366.337	3.304	10	5		FGBEMM
COC(=O)c1ccccc1[N-]c1ncnc(N2CCCCCC2)c1[N+](=O)[O-]	ZINC000040610034	208259475	/nfs/dbraw/zinc/25/94/75/208259475.db2.gz	XFXYVJUZULGCTK-UHFFFAOYSA-N	-1	1	371.397	3.295	10	5		FGBEMM
CCOc1ncnc([N-]c2ccc(Br)cc2F)c1[N+](=O)[O-]	ZINC000040659589	208261042	/nfs/dbraw/zinc/26/10/42/208261042.db2.gz	LWMRHPLFDMWBDQ-UHFFFAOYSA-N	-1	1	357.139	3.429	10	5		FGBEMM
CC[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])C(C)C	ZINC000049146854	695892568	/nfs/dbraw/zinc/89/25/68/695892568.db2.gz	RTVGXCQBWWACNP-SNVBAGLBSA-N	-1	1	365.249	3.070	10	5		FGBEMM
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-][C@H]1CCOc2ccccc21	ZINC000170656249	705355194	/nfs/dbraw/zinc/35/51/94/705355194.db2.gz	IWEPHMANKUNSQS-LBPRGKRZSA-N	-1	1	368.798	3.050	10	5		FGBEMM
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccc(Br)o3)n[nH]2)c1	ZINC000072237769	494145472	/nfs/dbraw/zinc/14/54/72/494145472.db2.gz	GADIKEGENCBECM-UHFFFAOYSA-N	-1	1	351.116	3.108	10	5		FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@@H](C(F)(F)F)C2)c(F)c1	ZINC000055220892	494315871	/nfs/dbraw/zinc/31/58/71/494315871.db2.gz	IWGRDKSOKPDZSN-RKDXNWHRSA-N	-1	1	370.324	3.133	10	5		FGBEMM
C[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1ccc(OC(F)(F)F)cc1	ZINC000187947658	496628586	/nfs/dbraw/zinc/62/85/86/496628586.db2.gz	RKVABEHDQJKNNN-MRVPVSSYSA-N	-1	1	371.271	3.085	10	5		FGBEMM
O=C([O-])C[C@@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1Br	ZINC000038027982	211358800	/nfs/dbraw/zinc/35/88/00/211358800.db2.gz	ATGLKWPRWZZQOR-NSHDSACASA-N	-1	1	357.204	3.187	10	5		FGBEMM
O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@@H]1CCCc2ccccc21	ZINC000194331297	713518829	/nfs/dbraw/zinc/51/88/29/713518829.db2.gz	SALWFTOUZCAVEW-CQSZACIVSA-N	-1	1	350.371	3.090	10	5		FGBEMM
O=C([O-])C[C@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1Br	ZINC000038027981	211358732	/nfs/dbraw/zinc/35/87/32/211358732.db2.gz	ATGLKWPRWZZQOR-LLVKDONJSA-N	-1	1	357.204	3.187	10	5		FGBEMM
Cc1c2cccc(O)c2c(O)c2c(O)c3c([O-])c(C(N)=O)c(O)cc3cc12	ZINC000004097213	560194494	/nfs/dbraw/zinc/19/44/94/560194494.db2.gz	WBDQDVXPSGTJAV-UHFFFAOYSA-N	-1	1	365.341	3.082	10	5	in-vitro	FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCc3cc(Cl)ccc32)s1	ZINC000066001651	494267761	/nfs/dbraw/zinc/26/77/61/494267761.db2.gz	ZPCHKHKUVDWRMD-LLVKDONJSA-N	-1	1	358.828	3.276	10	5		FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCCc3cc(F)ccc32)s1	ZINC000119534823	495185608	/nfs/dbraw/zinc/18/56/08/495185608.db2.gz	YUTXUWDHAFOTTA-LBPRGKRZSA-N	-1	1	356.400	3.151	10	5		FGBEMM
CC(C)c1ccc(CN2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1[N+](=O)[O-]	ZINC000263504907	497793111	/nfs/dbraw/zinc/79/31/11/497793111.db2.gz	LUDFTEPFWORBGF-CHWSQXEVSA-N	-1	1	360.332	3.413	10	5		FGBEMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(F)(F)F)c1	ZINC000195420677	496918135	/nfs/dbraw/zinc/91/81/35/496918135.db2.gz	JIESXZZPDAUHAT-AWEZNQCLSA-N	-1	1	374.340	3.047	10	5		FGBEMM
O=C([O-])[C@@]12CCC[C@H]1CN(Cc1ccc(Br)c([N+](=O)[O-])c1)C2	ZINC000263580506	497802855	/nfs/dbraw/zinc/80/28/55/497802855.db2.gz	VZYAULIKNSXGGV-XHDPSFHLSA-N	-1	1	369.215	3.044	10	5		FGBEMM
Cc1ccc([C@@H](C)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])cc1F	ZINC000119472921	700630027	/nfs/dbraw/zinc/63/00/27/700630027.db2.gz	OIFNCNXNGLCYOV-SNVBAGLBSA-N	-1	1	356.350	3.221	10	5		FGBEMM
C[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])c1ccc(Cl)s1	ZINC000194343345	713519331	/nfs/dbraw/zinc/51/93/31/713519331.db2.gz	FKZDBMCUUJYDKQ-ZETCQYMHSA-N	-1	1	364.807	3.488	10	5		FGBEMM
O=C(NC12CC3CC(CC(C3)C1)C2)c1cnc2c(cccc2[N+](=O)[O-])c1[O-]	ZINC000584655818	507436600	/nfs/dbraw/zinc/43/66/00/507436600.db2.gz	YAZSYUUIYQLMKE-UHFFFAOYSA-N	-1	1	367.405	3.135	10	5		FGBEMM
Cc1ccc([C@H](C)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])cc1F	ZINC000119473036	700630048	/nfs/dbraw/zinc/63/00/48/700630048.db2.gz	OIFNCNXNGLCYOV-JTQLQIEISA-N	-1	1	356.350	3.221	10	5		FGBEMM
O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@H]1CCCc2cc(F)ccc21	ZINC000119559196	700632748	/nfs/dbraw/zinc/63/27/48/700632748.db2.gz	FZTGMEIBLNJKNM-AWEZNQCLSA-N	-1	1	368.361	3.229	10	5		FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(F)(F)F)cc1	ZINC000122001836	494907929	/nfs/dbraw/zinc/90/79/29/494907929.db2.gz	KOJYRGCLRLIOIT-AWEZNQCLSA-N	-1	1	374.340	3.047	10	5		FGBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCC[C@@H](C(F)(F)F)C2)c(F)c1	ZINC000055220894	494315979	/nfs/dbraw/zinc/31/59/79/494315979.db2.gz	IWGRDKSOKPDZSN-BDAKNGLRSA-N	-1	1	370.324	3.133	10	5		FGBEMM
Cc1cc([N-]c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2[N+](=O)[O-])no1	ZINC000004683819	571159946	/nfs/dbraw/zinc/15/99/46/571159946.db2.gz	XGLSHFSGKDCAGN-CHWSQXEVSA-N	-1	1	370.365	3.314	10	5		FGBEMM
O=[N+]([O-])c1ccc(NCCn2c(=S)[n-]nc2C2CC2)c2ncccc12	ZINC000092663490	494703106	/nfs/dbraw/zinc/70/31/06/494703106.db2.gz	WKTREVNFUUIUGW-UHFFFAOYSA-N	-1	1	356.411	3.387	10	5		FGBEMM