smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985152	569608284	/nfs/dbraw/zinc/60/82/84/569608284.db2.gz	JVWSAMLAGUEZNQ-UHFFFAOYSA-N	-2	3	495.561	2.778	50	30		JFEAHL
C=CCSc1nc(N)c(C(c2ccc([N+](=O)[O-])cc2)c2c(N)nc(SCC=C)[n-]c2=O)c(=O)[n-]1	ZINC000008426370	554581323	/nfs/dbraw/zinc/58/13/23/554581323.db2.gz	PXDZHJSLXJVKDX-UHFFFAOYSA-N	-2	3	499.578	2.662	50	30		JFEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C=Nc2c[nH]c(=O)[n-]c2=O)cc1	ZINC000008985818	554849090	/nfs/dbraw/zinc/84/90/90/554849090.db2.gz	JLFOUTPPCBTPTF-AWQFTUOYSA-N	-2	3	463.313	2.686	50	30		JFEAHL
O=C([O-])COc1ccccc1[C@@H]1c2c(=O)[n-]c(=O)[nH]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2	ZINC000018200580	556308250	/nfs/dbraw/zinc/30/82/50/556308250.db2.gz	NOASNDMUNGGIHE-VOJFVSQTSA-N	-2	3	465.487	2.546	50	30		JFEAHL
C=C(C)CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036357450	569771946	/nfs/dbraw/zinc/77/19/46/569771946.db2.gz	AFNSUJWYMNJEIQ-LJQANCHMSA-N	-2	3	450.333	2.808	50	30		JFEAHL
N#Cc1cccc(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2[O-])c1	ZINC000009335496	555102935	/nfs/dbraw/zinc/10/29/35/555102935.db2.gz	RHBZMSRIIMLTSG-UHFFFAOYSA-N	-2	3	496.457	2.768	50	30		JFEAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1	ZINC000033007055	569615255	/nfs/dbraw/zinc/61/52/55/569615255.db2.gz	LJMGVUWYCIIJIN-UHFFFAOYSA-N	-2	3	458.540	2.620	50	30		JFEAHL
O=C1OCC([O-])=C1[C@H](c1c([O-])coc1[O-])c1ccccc1N1CCN(Cc2ccccc2)CC1	ZINC000101370133	569794550	/nfs/dbraw/zinc/79/45/50/569794550.db2.gz	RBKREVHWBNOTIF-JOCHJYFZSA-N	-3	3	462.502	2.830	50	30		JFEAHL
N#CCCN1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036358787	569772212	/nfs/dbraw/zinc/77/22/12/569772212.db2.gz	ZPUCMELAHWSGBZ-LJQANCHMSA-N	-2	3	463.332	2.535	50	30		JFEAHL
O=C1OCC([O-])=C1[C@@H](c1c([O-])coc1[O-])c1ccccc1N1CCN(Cc2ccccc2)CC1	ZINC000101370131	569794546	/nfs/dbraw/zinc/79/45/46/569794546.db2.gz	RBKREVHWBNOTIF-QFIPXVFZSA-N	-3	3	462.502	2.830	50	30		JFEAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1Cl	ZINC000032961679	525084233	/nfs/dbraw/zinc/08/42/33/525084233.db2.gz	IZBWBILOOGWBTI-UHFFFAOYSA-N	-2	3	478.958	2.883	50	30		JFEAHL
C=CCSc1nc([O-])c(C(c2ccc(O)cc2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[n-]1	ZINC000012343935	519079515	/nfs/dbraw/zinc/07/95/15/519079515.db2.gz	ATMNVHXWOKHWTM-UHFFFAOYSA-N	-2	3	472.548	2.706	50	30		JFEAHL
C=CCSc1nc([O-])c(C(c2ccc(O)cc2)C2C(=O)N=C(SCC=C)[N-]C2=O)c(=O)[n-]1	ZINC000012343935	519079523	/nfs/dbraw/zinc/07/95/23/519079523.db2.gz	ATMNVHXWOKHWTM-UHFFFAOYSA-N	-3	3	472.548	2.706	50	30		JFEAHL
N#CCCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)c(C(=O)[O-])c2)CC1	ZINC000033006874	569615041	/nfs/dbraw/zinc/61/50/41/569615041.db2.gz	YUJJOSBBUKVBBR-UHFFFAOYSA-N	-2	3	493.383	2.984	50	30		JFEAHL
O=C([O-])c1ccccc1NS(=O)(=O)c1ccc([N-]N=C2C(=O)Nc3ccccc32)c([N+](=O)[O-])c1	ZINC000009140151	526398118	/nfs/dbraw/zinc/39/81/18/526398118.db2.gz	JYPXLEOLLJJENV-UHFFFAOYSA-N	-2	3	481.446	2.862	50	30		JFEAHL
O=C([O-])COc1ccccc1[C@@H]1c2c(=O)[n-]c(=O)[nH]c2NC2=C1C(=O)C[C@H](c1cccs1)C2	ZINC000018200576	556308296	/nfs/dbraw/zinc/30/82/96/556308296.db2.gz	NOASNDMUNGGIHE-ZMZPIMSZSA-N	-2	3	465.487	2.546	50	30		JFEAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1	ZINC000032961685	556578698	/nfs/dbraw/zinc/57/86/98/556578698.db2.gz	KGBZDZDZDKRBTA-UHFFFAOYSA-N	-2	3	458.540	2.620	50	30		JFEAHL
C=C(C)CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036357449	569771939	/nfs/dbraw/zinc/77/19/39/569771939.db2.gz	AFNSUJWYMNJEIQ-IBGZPJMESA-N	-2	3	450.333	2.808	50	30		JFEAHL
N#CCCN1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036358786	569772218	/nfs/dbraw/zinc/77/22/18/569772218.db2.gz	ZPUCMELAHWSGBZ-IBGZPJMESA-N	-2	3	463.332	2.535	50	30		JFEAHL
Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1cccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1	ZINC000025435875	556215311	/nfs/dbraw/zinc/21/53/11/556215311.db2.gz	KBQRUKJMJWAWQR-UHFFFAOYSA-N	-2	3	489.513	2.779	50	30		JFEAHL
O=C([O-])COc1ccccc1[C@H]1c2c(=O)[n-]c(=O)[nH]c2NC2=C1C(=O)C[C@H](c1cccs1)C2	ZINC000018200575	556308310	/nfs/dbraw/zinc/30/83/10/556308310.db2.gz	NOASNDMUNGGIHE-ADLMAVQZSA-N	-2	3	465.487	2.546	50	30		JFEAHL
O=C([O-])COc1ccccc1[C@H]1c2c(=O)[n-]c(=O)[nH]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2	ZINC000018200578	556308339	/nfs/dbraw/zinc/30/83/39/556308339.db2.gz	NOASNDMUNGGIHE-BBATYDOGSA-N	-2	3	465.487	2.546	50	30		JFEAHL