smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nc(C2([N-]S(=O)(=O)c3cccc(Cl)c3C#N)CCCC2)no1	ZINC000124652847	551316028	/nfs/dbraw/zinc/31/60/28/551316028.db2.gz	UXTABNSPIGWYGE-UHFFFAOYSA-N	-1	1	380.857	2.905	10	30		GFEEMM
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc([O-])c(Br)c1)[C@H]1C=C[C@@H]2CC1	ZINC000004179498	204031984	/nfs/dbraw/zinc/03/19/84/204031984.db2.gz	ZSHOUTZNZJEENY-JOIWYYBASA-N	-1	1	375.222	2.686	10	30		GFEEMM
CCOC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1)c1ccc(Cl)cc1	ZINC000192990081	552979883	/nfs/dbraw/zinc/97/98/83/552979883.db2.gz	JXVDADVSDIEYDU-INIZCTEOSA-N	-1	1	378.837	2.794	10	30		GFEEMM
COC(=O)c1ccc(-n2c(C)cc(C=NNc3nc(C)cc(=O)[n-]3)c2C)cc1	ZINC000018036497	521933546	/nfs/dbraw/zinc/93/35/46/521933546.db2.gz	RGWQWESPNKICBN-SRZZPIQSSA-N	-1	1	379.420	2.718	10	30		GFEEMM
CCOC(=O)[C@@H]([N-]S(=O)(=O)c1cccc(C#N)c1)c1ccc(Cl)cc1	ZINC000192989851	552979771	/nfs/dbraw/zinc/97/97/71/552979771.db2.gz	SXWRXDKWVSXKQI-INIZCTEOSA-N	-1	1	378.837	2.794	10	30		GFEEMM
CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=N)[N-]C(=O)OCc2ccccc2)C1=O	ZINC000096336934	518836510	/nfs/dbraw/zinc/83/65/10/518836510.db2.gz	ZVZOOVDQNPEXQK-CQSZACIVSA-N	-1	1	390.440	2.568	10	30		GFEEMM
COc1cccc(C(=O)CSc2nc(N=NCc3ccc(O)cc3O)n[n-]2)c1	ZINC000006248343	570473880	/nfs/dbraw/zinc/47/38/80/570473880.db2.gz	IKSZTAHQPPIVGB-DJKKODMXSA-N	-1	1	399.432	2.646	10	30		GFEEMM
CC(C)(C)OC(=O)N[C@H]1CCCN(C(=N)[N-]C(=O)OCc2ccccc2)C1=O	ZINC000096336936	518840656	/nfs/dbraw/zinc/84/06/56/518840656.db2.gz	ZVZOOVDQNPEXQK-AWEZNQCLSA-N	-1	1	390.440	2.568	10	30		GFEEMM
COc1ccc([O-])c(C(=O)c2cnc(NC(=N)Nc3ccc(F)cc3)nc2)c1	ZINC000025778142	524734931	/nfs/dbraw/zinc/73/49/31/524734931.db2.gz	CDNRTZGQKVGNJB-UHFFFAOYSA-N	-1	1	381.367	2.619	10	30		GFEEMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1	ZINC000013302440	526119347	/nfs/dbraw/zinc/11/93/47/526119347.db2.gz	NBHNVCPYELMQGK-RGVLZGJSSA-N	-1	1	393.359	2.652	10	30		GFEEMM
COc1cc(C=N[N-]c2nc3nc4ccccc4c-3[nH][nH+]2)cc([N+](=O)[O-])c1[O-]	ZINC000020228196	570248984	/nfs/dbraw/zinc/24/89/84/570248984.db2.gz	WUYOASMXPIAVKX-QGMBQPNBSA-N	-1	1	379.336	2.575	10	30		GFEEMM
CCOC(=O)[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1)c1ccc(Cl)cc1	ZINC000192990065	552979790	/nfs/dbraw/zinc/97/97/90/552979790.db2.gz	JXVDADVSDIEYDU-MRXNPFEDSA-N	-1	1	378.837	2.794	10	30		GFEEMM
O=C(CSc1nnc(NN=Cc2ccco2)[n-]1)NCc1cccc(Cl)c1	ZINC000006331089	527084702	/nfs/dbraw/zinc/08/47/02/527084702.db2.gz	POVOPXXZODJZOR-DJKKODMXSA-N	-1	1	390.856	2.906	10	30		GFEEMM
C[C@H](C#N)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1	ZINC000125915053	654805119	/nfs/dbraw/zinc/80/51/19/654805119.db2.gz	UTFGACBKFBZAJW-SNVBAGLBSA-N	-1	1	381.816	2.922	10	30		GFEEMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ncc(Br)s2)cc1	ZINC000045339707	205096202	/nfs/dbraw/zinc/09/62/02/205096202.db2.gz	XFLQMYNYRPUILJ-UHFFFAOYSA-N	-1	1	376.257	2.929	10	30	in-vitro	GFEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)cc1	ZINC000045339707	205096206	/nfs/dbraw/zinc/09/62/06/205096206.db2.gz	XFLQMYNYRPUILJ-UHFFFAOYSA-N	-1	1	376.257	2.929	10	30	in-vitro	GFEEMM
CCc1nc(C2([N-]S(=O)(=O)c3cc(C#N)ccc3Cl)CCCC2)no1	ZINC000185032730	552351655	/nfs/dbraw/zinc/35/16/55/552351655.db2.gz	GFOXLQRUUKNQKS-UHFFFAOYSA-N	-1	1	380.857	2.905	10	30		GFEEMM
CCc1nc(C2([N-]S(=O)(=O)c3ccc(C#N)cc3Cl)CCCC2)no1	ZINC000180084299	552212844	/nfs/dbraw/zinc/21/28/44/552212844.db2.gz	TWKQJUUFLRAAAC-UHFFFAOYSA-N	-1	1	380.857	2.905	10	30		GFEEMM
CCOC(=O)[C@H]([N-]S(=O)(=O)c1cccc(C#N)c1)c1ccc(Cl)cc1	ZINC000192989833	552979872	/nfs/dbraw/zinc/97/98/72/552979872.db2.gz	SXWRXDKWVSXKQI-MRXNPFEDSA-N	-1	1	378.837	2.794	10	30		GFEEMM
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]C1=S	ZINC000005725778	212081146	/nfs/dbraw/zinc/08/11/46/212081146.db2.gz	UEMCCFOCBOPWRE-GXDHUFHOSA-N	-1	1	383.385	2.668	10	30		GFEEMM
CCc1nc(C2([N-]S(=O)(=O)c3ccc(Cl)cc3C#N)CCCC2)no1	ZINC000124652555	551316330	/nfs/dbraw/zinc/31/63/30/551316330.db2.gz	SUAULAVNAHQZBF-UHFFFAOYSA-N	-1	1	380.857	2.905	10	30		GFEEMM