smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@@H]1CC(=O)N(CC[N-]S(=O)(=O)c2ccc(C(F)(F)F)s2)C1	ZINC000572421375	531050568	/nfs/dbraw/zinc/05/05/68/531050568.db2.gz	MZRSWFUKEQUXIL-SSDOTTSWSA-N	-2	3	386.373	0.978	40	0		GCABHL
O=C([O-])c1cc(=O)[n-]c(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	ZINC000049470259	205129132	/nfs/dbraw/zinc/12/91/32/205129132.db2.gz	XJELVTMCEQDUKH-UHFFFAOYSA-N	-2	3	393.421	0.274	40	0		GCABHL
NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c1	ZINC000226860211	530932716	/nfs/dbraw/zinc/93/27/16/530932716.db2.gz	CZHHCXZFCPENNQ-UHFFFAOYSA-N	-2	3	381.391	0.018	40	0		GCABHL
Cc1nc(CN(Cc2ccc(F)cc2)S(C)(=O)=O)[n-]c(=O)c1CC(=O)[O-]	ZINC000049468717	205128814	/nfs/dbraw/zinc/12/88/14/205128814.db2.gz	RXBJCPJBADFUMB-UHFFFAOYSA-N	-2	3	383.401	0.806	40	0		GCABHL
O=C([O-])Cc1cnc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[n-]c1=O	ZINC000049468671	205128872	/nfs/dbraw/zinc/12/88/72/205128872.db2.gz	HWCNQQXPKHJFKI-UHFFFAOYSA-N	-2	3	391.449	0.967	40	0		GCABHL
CCOC(=O)[C@@H]1CS[C@@H](c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])N1	ZINC000001608326	530114838	/nfs/dbraw/zinc/11/48/38/530114838.db2.gz	OHRKOKMWZUMOMN-CABZTGNLSA-N	-3	3	378.343	0.972	40	0		GCABHL
O=C([O-])CC1(CC(=O)N2C[C@H](O)[C@@H](n3cc(Cl)c(=O)[n-]c3=O)C2)CCCC1	ZINC000257240878	206165062	/nfs/dbraw/zinc/16/50/62/206165062.db2.gz	HVNJZTTVRWILSY-RYUDHWBXSA-N	-2	3	399.831	0.772	40	0		GCABHL
COc1cc([N-]S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)c(C(C)=O)cc1OC	ZINC000223285025	570456206	/nfs/dbraw/zinc/45/62/06/570456206.db2.gz	AOCFMGODSHWZIS-UHFFFAOYSA-N	-2	3	383.382	0.392	40	0		GCABHL
CN(C)S(=O)(=O)c1ccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)c(Cl)c1	ZINC000226105207	530508454	/nfs/dbraw/zinc/50/84/54/530508454.db2.gz	DKVNCLRDYVMTST-UHFFFAOYSA-N	-2	3	387.801	0.951	40	0		GCABHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(CC(N)=O)cc2)cc1	ZINC000223020764	530503015	/nfs/dbraw/zinc/50/30/15/530503015.db2.gz	LOLLRPRQZFHRQJ-UHFFFAOYSA-N	-2	3	383.451	0.887	40	0		GCABHL
O=C([O-])[C@H]1CC(=O)N(CC[N-]S(=O)(=O)c2ccc(C(F)(F)F)s2)C1	ZINC000572421376	531050040	/nfs/dbraw/zinc/05/00/40/531050040.db2.gz	MZRSWFUKEQUXIL-ZETCQYMHSA-N	-2	3	386.373	0.978	40	0		GCABHL
CCOC(=O)[C@H]1CS[C@@H](c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])N1	ZINC000001608325	209333200	/nfs/dbraw/zinc/33/32/00/209333200.db2.gz	OHRKOKMWZUMOMN-SKDRFNHKSA-N	-3	3	378.343	0.972	40	0		GCABHL
Cc1cc(S(=O)(=O)[O-])c(NC(=O)C([O-])=C2C=CCS2(=O)=O)cc1Cl	ZINC000001630090	530115074	/nfs/dbraw/zinc/11/50/74/530115074.db2.gz	AMDJIYDXUCSPFC-JTQLQIEISA-N	-2	3	393.826	0.756	40	0		GCABHL
COC(=O)c1cc2cc([N-]S(=O)(=O)c3c[nH]c(=O)[n-]c3=O)ccc2s1	ZINC000223283935	530503413	/nfs/dbraw/zinc/50/34/13/530503413.db2.gz	BJWABIHRMKRULX-UHFFFAOYSA-N	-2	3	381.391	0.865	40	0		GCABHL
O=C([O-])CN1C(=O)N/C(=C/c2ccc([O-])c(I)c2)C1=O	ZINC000408591285	231070671	/nfs/dbraw/zinc/07/06/71/231070671.db2.gz	JKNUBVMRINTSSR-XBXARRHUSA-N	-2	3	388.117	0.974	40	0		GCABHL
Cc1ccc(CN(Cc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)S(C)(=O)=O)cc1	ZINC000049468713	570663866	/nfs/dbraw/zinc/66/38/66/570663866.db2.gz	WTBGCJWKYPNIIF-UHFFFAOYSA-N	-2	3	379.438	0.976	40	0		GCABHL
Cc1nc([O-])c(C(c2ccc3c(c2)OCO3)C2C(=O)N=C(C)NC2=O)c(=O)[n-]1	ZINC000016363269	570923737	/nfs/dbraw/zinc/92/37/37/570923737.db2.gz	UQAZMVJXHITMKS-UHFFFAOYSA-N	-2	3	384.348	0.790	40	0		GCABHL
Cc1cc(S(=O)(=O)[O-])c(NC(=O)C([O-])=C2C=CCS2(=O)=O)cc1Cl	ZINC000005812438	530120710	/nfs/dbraw/zinc/12/07/10/530120710.db2.gz	AMDJIYDXUCSPFC-SNVBAGLBSA-N	-2	3	393.826	0.756	40	0		GCABHL
CCOC(=O)[C@@H]1CS[C@H](c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])N1	ZINC000001608328	212250501	/nfs/dbraw/zinc/25/05/01/212250501.db2.gz	OHRKOKMWZUMOMN-JOYOIKCWSA-N	-3	3	378.343	0.972	40	0		GCABHL
O=C([O-])c1cnc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n-]c1=O	ZINC000049468551	570663941	/nfs/dbraw/zinc/66/39/41/570663941.db2.gz	PHIWKLGZNZIBNB-UHFFFAOYSA-N	-2	3	393.421	0.274	40	0		GCABHL
Cc1nc([O-])c(C(c2ccccc2C(=O)[O-])C2C(=O)N=C(C)NC2=O)c(=O)[n-]1	ZINC000016363277	221361828	/nfs/dbraw/zinc/36/18/28/221361828.db2.gz	OJUQVOCWRTVTEX-UHFFFAOYSA-N	-3	3	384.348	0.760	40	0		GCABHL
Cc1nc(CCc2ccc(S(=O)(=O)N(C)C)cc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000049468748	570663945	/nfs/dbraw/zinc/66/39/45/570663945.db2.gz	ITUGHGJCKNKYPX-UHFFFAOYSA-N	-2	3	379.438	0.741	40	0		GCABHL
CCOC(=O)[C@H]1CS[C@H](c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])N1	ZINC000001608327	212250861	/nfs/dbraw/zinc/25/08/61/212250861.db2.gz	OHRKOKMWZUMOMN-BXKDBHETSA-N	-3	3	378.343	0.972	40	0		GCABHL
Nc1nc([O-])c(C(c2ccc(Cl)cc2)C2C(=O)N=C(N)N=C2[O-])c(=O)[n-]1	ZINC000408920002	534840814	/nfs/dbraw/zinc/84/08/14/534840814.db2.gz	GEPSIHPPXJEPMO-UHFFFAOYSA-N	-3	3	376.760	0.748	40	0		GCABHL
C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)([O-])[O-]	ZINC000003995483	530560384	/nfs/dbraw/zinc/56/03/84/530560384.db2.gz	DPFHVUSPVHRVFL-YFKPBYRVSA-N	-2	3	378.119	0.592	40	0	in-vitro	GCABHL
O=C([O-])CCCCCNCC(C[NH2+]CCCCCC(=O)[O-])(C(=O)[O-])C(=O)[O-]	ZINC000031723341	570505801	/nfs/dbraw/zinc/50/58/01/570505801.db2.gz	JKJAEXTZQVTNGP-UHFFFAOYSA-N	-3	3	390.433	0.611	40	0		GCABHL