smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(-c2cncc(C(=O)[C@H](C#N)c3ccccn3)c2)cc1	ZINC000124515339	1025433005	/nfs/dbraw/zinc/43/30/05/1025433005.db2.gz	ABQFBYQTMCKGFL-GOSISDBHSA-N	-1	2	313.360	3.942	20	30		DHEDLM
CCOC(CC/[NH+]=C/c1c(O)ccc2ccccc21)OCC	ZINC000276395970	334077071	/nfs/dbraw/zinc/07/70/71/334077071.db2.gz	SVZSNCGVOAJOMB-CPNJWEJPSA-N	-1	2	301.386	3.754	20	30		DHEDLM
O=C([O-])c1csc(/C=C/C(=O)c2cc(Cl)ccc2O)c1	ZINC000782206147	1014400616	/nfs/dbraw/zinc/40/06/16/1014400616.db2.gz	HFRSKGNTWMEKFR-DUXPYHPUSA-N	-1	2	308.742	3.701	20	30		DHEDLM
O=C(/C=C\c1ccc([N+](=O)[O-])c(O)c1)c1ccc([O-])c(Cl)c1	ZINC000588480245	1015955770	/nfs/dbraw/zinc/95/57/70/1015955770.db2.gz	DLWVYXPPCBOZQF-DJWKRKHSSA-N	-1	2	319.700	3.556	20	30		DHEDLM
CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1sccc1O	ZINC000769762893	1023202108	/nfs/dbraw/zinc/20/21/08/1023202108.db2.gz	LPKHVRLYQZNMMJ-UHFFFAOYSA-N	-1	2	310.762	3.641	20	30		DHEDLM
C=CC[N@@H+](Cc1cccc([N+](=O)[O-])c1)Cc1cc(O)cc(F)c1	ZINC000351998220	336187211	/nfs/dbraw/zinc/18/72/11/336187211.db2.gz	YMYZUDXBGQQSRG-UHFFFAOYSA-N	-1	2	316.332	3.628	20	30		DHEDLM
Cc1ccc(-c2cncc(C(=O)[C@@H](C#N)c3ccccn3)c2)cc1	ZINC000124515121	1025432374	/nfs/dbraw/zinc/43/23/74/1025432374.db2.gz	ABQFBYQTMCKGFL-SFHVURJKSA-N	-1	2	313.360	3.942	20	30		DHEDLM
CC(C)c1csc([C@H](C#N)C(=O)c2ccc(C(=O)[O-])s2)n1	ZINC000827139264	601194406	/nfs/dbraw/zinc/19/44/06/601194406.db2.gz	IOHWGMNTURLDDJ-MRVPVSSYSA-N	-1	2	320.395	3.516	20	30		DHEDLM
CC(C)c1csc(C(C#N)C(=O)c2ccc(C(=O)[O-])s2)n1	ZINC000827139264	601194407	/nfs/dbraw/zinc/19/44/07/601194407.db2.gz	IOHWGMNTURLDDJ-MRVPVSSYSA-N	-1	2	320.395	3.516	20	30		DHEDLM
Cc1c(Br)scc1C(=O)C(C#N)c1ccccn1	ZINC000187082557	337262997	/nfs/dbraw/zinc/26/29/97/337262997.db2.gz	HTXKQTWJOVCRPT-SECBINFHSA-N	-1	2	321.199	3.704	20	30		DHEDLM
O=C([O-])c1ccc(/C=C/C(=O)c2ccc(O)c(Cl)c2)cc1	ZINC000119268213	958467888	/nfs/dbraw/zinc/46/78/88/958467888.db2.gz	ZYHKOLYZQUTIPI-XVNBXDOJSA-N	-1	2	302.713	3.640	20	30		DHEDLM
CC(C)(C)C[N@H+](CCC#N)Cc1cc(=O)[nH]c(-c2ccccc2)n1	ZINC000459341264	339022988	/nfs/dbraw/zinc/02/29/88/339022988.db2.gz	NZKCFTGTEREXDW-UHFFFAOYSA-N	-1	2	324.428	3.611	20	30		DHEDLM
Cc1c(Br)scc1C(=O)C(C#N)c1ccccn1	ZINC000187082536	337263058	/nfs/dbraw/zinc/26/30/58/337263058.db2.gz	HTXKQTWJOVCRPT-VIFPVBQESA-N	-1	2	321.199	3.704	20	30		DHEDLM
O=C([O-])c1cccc(/C=C\C(=O)c2ccc(O)c(Cl)c2)c1	ZINC000774141552	978746977	/nfs/dbraw/zinc/74/69/77/978746977.db2.gz	MAVHPKMKQQPHGP-XQRVVYSFSA-N	-1	2	302.713	3.640	20	30		DHEDLM
CC(=NNc1ccc(C(=O)[O-])c(Cl)c1)c1sccc1O	ZINC001589016518	984995645	/nfs/dbraw/zinc/99/56/45/984995645.db2.gz	UCFMADCNRSAIDF-UHFFFAOYSA-N	-1	2	310.762	3.641	20	30		DHEDLM
CCc1oc(C(=O)[C@H](C#N)c2nc3cccc(C)c3[nH]2)cc1C	ZINC000351975866	336184870	/nfs/dbraw/zinc/18/48/70/336184870.db2.gz	QPOGUPYADPFBED-LBPRGKRZSA-N	-1	2	307.353	3.825	20	30		DHEDLM
N#Cc1cccc(C(=O)Nc2c(Cl)ccc(O)c2Cl)c1[O-]	ZINC001193652283	1035695275	/nfs/dbraw/zinc/69/52/75/1035695275.db2.gz	BRTVSBVNJJLCEE-UHFFFAOYSA-N	-1	2	323.135	3.529	20	30		DHEDLM
CC(C)c1csc([C@@H](C#N)C(=O)c2ccc(C(=O)[O-])s2)n1	ZINC000827139265	601194413	/nfs/dbraw/zinc/19/44/13/601194413.db2.gz	IOHWGMNTURLDDJ-QMMMGPOBSA-N	-1	2	320.395	3.516	20	30		DHEDLM
CC(C)c1csc(C(C#N)C(=O)c2ccc(C(=O)[O-])s2)n1	ZINC000827139265	601194414	/nfs/dbraw/zinc/19/44/14/601194414.db2.gz	IOHWGMNTURLDDJ-QMMMGPOBSA-N	-1	2	320.395	3.516	20	30		DHEDLM
O=C([O-])c1csc(/C=C\C(=O)c2cc(Cl)ccc2O)c1	ZINC000782206148	1014400890	/nfs/dbraw/zinc/40/08/90/1014400890.db2.gz	HFRSKGNTWMEKFR-RQOWECAXSA-N	-1	2	308.742	3.701	20	30		DHEDLM
O=C([O-])c1cccc(/C=C/C(=O)c2ccc(O)c(Cl)c2)c1	ZINC000774141546	978747058	/nfs/dbraw/zinc/74/70/58/978747058.db2.gz	MAVHPKMKQQPHGP-GQCTYLIASA-N	-1	2	302.713	3.640	20	30		DHEDLM
O=C([O-])c1ccc(/C=C\C(=O)c2ccc(O)c(Cl)c2)cc1	ZINC000588480312	974965019	/nfs/dbraw/zinc/96/50/19/974965019.db2.gz	ZYHKOLYZQUTIPI-CLTKARDFSA-N	-1	2	302.713	3.640	20	30		DHEDLM
CCc1oc(C(=O)[C@@H](C#N)c2nc3cccc(C)c3[nH]2)cc1C	ZINC000351975865	336185118	/nfs/dbraw/zinc/18/51/18/336185118.db2.gz	QPOGUPYADPFBED-GFCCVEGCSA-N	-1	2	307.353	3.825	20	30		DHEDLM
CC(C)CC[N@H+](CCC#N)Cc1cc(=O)[nH]c(-c2ccccc2)n1	ZINC000459370167	339025279	/nfs/dbraw/zinc/02/52/79/339025279.db2.gz	XDWXRHBLGCGTNQ-UHFFFAOYSA-N	-1	2	324.428	3.611	20	30		DHEDLM
CC(N=Nc1ccc(C(=O)[O-])c(Cl)c1)c1ccccc1O	ZINC000833386834	605156020	/nfs/dbraw/zinc/15/60/20/605156020.db2.gz	YAUDRZRTAZBKPV-UHFFFAOYSA-N	-1	2	304.733	3.580	20	30		DHEDLM
Oc1ccc(Cl)cc1/C=N/C1CCN(c2cccc[nH+]2)CC1	ZINC000044009831	1036905054	/nfs/dbraw/zinc/90/50/54/1036905054.db2.gz	RKEAOFWKZFJEKO-UDWIEESQSA-N	-1	2	315.804	3.529	20	30		DHEDLM