smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ncc(CNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(N)n1	ZINC000001703617	203917728	/nfs/dbraw/zinc/91/77/28/203917728.db2.gz	PQXFYWOIMDJZMU-LBPRGKRZSA-N	-2	0	388.384	0.301	40	0		GCABRL
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000003871879	204021303	/nfs/dbraw/zinc/02/13/03/204021303.db2.gz	FPPNZSSZRUTDAP-BIAAXOCRSA-N	-2	0	378.406	0.487	40	0		GCABRL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])cc1	ZINC000004155240	209466566	/nfs/dbraw/zinc/46/65/66/209466566.db2.gz	VWGAURLPXKOXOZ-RQJABVFESA-N	-2	0	380.378	0.104	40	0		GCABRL
O=C1[N-]C(=O)C(O)(c2c([O-])c3ccccc3n(Cc3ccccc3)c2=O)C(=O)N1	ZINC000100478962	211386709	/nfs/dbraw/zinc/38/67/09/211386709.db2.gz	FACNUSHNBHSUCQ-UHFFFAOYSA-N	-2	0	393.355	0.309	40	0		GCABRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000005947190	570462470	/nfs/dbraw/zinc/46/24/70/570462470.db2.gz	NTNJKCZMHJIRSN-IYBDPMFKSA-N	-2	0	384.388	0.611	40	0		GCABRL
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000001530702	203913797	/nfs/dbraw/zinc/91/37/97/203913797.db2.gz	OHKOGUYZJXTSFX-APOZVJGGSA-N	-2	0	384.435	0.548	40	0	in-vitro	GCABRL
O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)[O-])cc1	ZINC000016428217	204593938	/nfs/dbraw/zinc/59/39/38/204593938.db2.gz	AMMTYIWLINZIOP-CYBMUJFWSA-N	-2	0	388.423	0.638	40	0		GCABRL
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000002009531	211511134	/nfs/dbraw/zinc/51/11/34/211511134.db2.gz	OHKOGUYZJXTSFX-JXVAYASWSA-N	-2	0	384.435	0.548	40	0	in-vitro	GCABRL
CC(=O)N[C@H](CS[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000101273581	211396698	/nfs/dbraw/zinc/39/66/98/211396698.db2.gz	DHBQQLWKZUFZDM-NEPJUHHUSA-N	-2	0	380.378	0.339	40	0		GCABRL
O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)[O-])cc1	ZINC000016428220	210189688	/nfs/dbraw/zinc/18/96/88/210189688.db2.gz	AMMTYIWLINZIOP-ZDUSSCGKSA-N	-2	0	388.423	0.638	40	0		GCABRL
CCOC(=O)[C@@H]1CS[C@@H](c2c(COP(=O)([O-])[O-])cnc(C)c2O)N1	ZINC000001608326	530114829	/nfs/dbraw/zinc/11/48/29/530114829.db2.gz	OHRKOKMWZUMOMN-CABZTGNLSA-N	-2	0	378.343	0.972	40	0		GCABRL
Nc1cc(S(=O)(=O)[O-])cc2c1cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-]	ZINC000001669733	530980277	/nfs/dbraw/zinc/98/02/77/530980277.db2.gz	NBMNUPZHNCDTIM-UHFFFAOYSA-N	-3	0	383.381	0.162	40	0		GCABRL
COC(=O)c1ccccc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[n-]1	ZINC000013092649	210049353	/nfs/dbraw/zinc/04/93/53/210049353.db2.gz	FUIKHMJWEMJSRK-UHFFFAOYSA-N	-2	0	392.393	0.700	40	0		GCABRL
CCOC(=O)[C@H]1CS[C@@H](c2c(COP(=O)([O-])[O-])cnc(C)c2O)N1	ZINC000001608325	209333184	/nfs/dbraw/zinc/33/31/84/209333184.db2.gz	OHRKOKMWZUMOMN-SKDRFNHKSA-N	-2	0	378.343	0.972	40	0		GCABRL
O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)[O-])SCC(=O)[O-]	ZINC000004284421	204035470	/nfs/dbraw/zinc/03/54/70/204035470.db2.gz	AWLPPBSWOMXWGA-UHFFFAOYSA-N	-4	0	390.482	0.910	40	0		GCABRL
O=C([O-])COc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O	ZINC000408592148	231070727	/nfs/dbraw/zinc/07/07/27/231070727.db2.gz	LESWNTBKGVQAOS-RUDMXATFSA-N	-2	0	399.153	0.890	40	0		GCABRL
CC(=O)N[C@H](CS[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)C(=O)[O-]	ZINC000101273577	570282004	/nfs/dbraw/zinc/28/20/04/570282004.db2.gz	UTUVBQGJGHLLFS-NEPJUHHUSA-N	-2	0	380.378	0.339	40	0		GCABRL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)cc1	ZINC000197175521	570955977	/nfs/dbraw/zinc/95/59/77/570955977.db2.gz	VWGAURLPXKOXOZ-DGAVXFQQSA-N	-2	0	380.378	0.104	40	0		GCABRL
Nc1ccc(CC(=O)c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000004235240	530118594	/nfs/dbraw/zinc/11/85/94/530118594.db2.gz	OWPAXPBQDWARQQ-UHFFFAOYSA-N	-2	0	386.407	0.770	40	0		GCABRL
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000071756605	205029295	/nfs/dbraw/zinc/02/92/95/205029295.db2.gz	OHKOGUYZJXTSFX-JDVQERKKSA-N	-2	0	384.435	0.548	40	0		GCABRL
CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000009212287	560211196	/nfs/dbraw/zinc/21/11/96/560211196.db2.gz	FPPNZSSZRUTDAP-MIJXAVMKSA-N	-2	0	378.406	0.487	40	0	in-vitro	GCABRL
O=C([O-])CC[NH+](CCCC[NH+](CCC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-]	ZINC000031840936	570506595	/nfs/dbraw/zinc/50/65/95/570506595.db2.gz	JTXZHPKWMAQJBH-UHFFFAOYSA-N	-2	0	376.406	0.269	40	0		GCABRL
Nc1ncc(CNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(N)n1	ZINC000008627314	570535920	/nfs/dbraw/zinc/53/59/20/570535920.db2.gz	PQXFYWOIMDJZMU-GFCCVEGCSA-N	-2	0	388.384	0.301	40	0		GCABRL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])cc1	ZINC000004155241	570967078	/nfs/dbraw/zinc/96/70/78/570967078.db2.gz	VWGAURLPXKOXOZ-RFGFWPKPSA-N	-2	0	380.378	0.104	40	0		GCABRL
CCOC(=O)[C@@H]1CS[C@H](c2c(COP(=O)([O-])[O-])cnc(C)c2O)N1	ZINC000001608328	212250490	/nfs/dbraw/zinc/25/04/90/212250490.db2.gz	OHRKOKMWZUMOMN-JOYOIKCWSA-N	-2	0	378.343	0.972	40	0		GCABRL
CC(=O)N[C@@H](CS[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000101273579	208389763	/nfs/dbraw/zinc/38/97/63/208389763.db2.gz	DHBQQLWKZUFZDM-RYUDHWBXSA-N	-2	0	380.378	0.339	40	0		GCABRL
COc1cc(C(C2C(=O)N=C(C)N=C2[O-])C2C(=O)N=C(C)N=C2[O-])ccc1O	ZINC000016363260	221361599	/nfs/dbraw/zinc/36/15/99/221361599.db2.gz	XSABRBUNXITBJJ-UHFFFAOYSA-N	-2	0	386.364	0.776	40	0		GCABRL
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000003831539	220667229	/nfs/dbraw/zinc/66/72/29/220667229.db2.gz	OHKOGUYZJXTSFX-HNBLOZHYSA-N	-2	0	384.435	0.548	40	0		GCABRL
Cc1nc([O-])c(C(c2ccccc2C(=O)[O-])C2C(=O)N=C(C)NC2=O)c(=O)[nH]1	ZINC000016363277	221361824	/nfs/dbraw/zinc/36/18/24/221361824.db2.gz	OJUQVOCWRTVTEX-UHFFFAOYSA-N	-2	0	384.348	0.760	40	0		GCABRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000005947216	570462513	/nfs/dbraw/zinc/46/25/13/570462513.db2.gz	NTNJKCZMHJIRSN-HZPDHXFCSA-N	-2	0	384.388	0.611	40	0		GCABRL
O=C([O-])c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(C(=O)[O-])c21	ZINC000003132297	530117630	/nfs/dbraw/zinc/11/76/30/530117630.db2.gz	DHTJFXAQCGLLFM-UHFFFAOYSA-N	-4	0	376.320	0.730	40	0		GCABRL
CCOC(=O)[C@H]1CS[C@H](c2c(COP(=O)([O-])[O-])cnc(C)c2O)N1	ZINC000001608327	212250854	/nfs/dbraw/zinc/25/08/54/212250854.db2.gz	OHRKOKMWZUMOMN-BXKDBHETSA-N	-2	0	378.343	0.972	40	0		GCABRL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000005947188	206635319	/nfs/dbraw/zinc/63/53/19/206635319.db2.gz	NTNJKCZMHJIRSN-HOTGVXAUSA-N	-2	0	384.388	0.611	40	0		GCABRL
CC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)C(=O)[O-]	ZINC000016899500	207079953	/nfs/dbraw/zinc/07/99/53/207079953.db2.gz	UTUVBQGJGHLLFS-NWDGAFQWSA-N	-2	0	380.378	0.339	40	0		GCABRL
CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000071756604	222192134	/nfs/dbraw/zinc/19/21/34/222192134.db2.gz	OHKOGUYZJXTSFX-SREGZZRCSA-N	-2	0	384.435	0.548	40	0	in-vitro	GCABRL
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000011616739	530587560	/nfs/dbraw/zinc/58/75/60/530587560.db2.gz	OHKOGUYZJXTSFX-UOKLYIGXSA-N	-2	0	384.435	0.548	40	0	in-vitro	GCABRL
CC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000016899524	221373716	/nfs/dbraw/zinc/37/37/16/221373716.db2.gz	DHBQQLWKZUFZDM-NWDGAFQWSA-N	-2	0	380.378	0.339	40	0		GCABRL
CC(=O)N[C@H](CS[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)C(=O)[O-]	ZINC000016899501	221373776	/nfs/dbraw/zinc/37/37/76/221373776.db2.gz	UTUVBQGJGHLLFS-VXGBXAGGSA-N	-2	0	380.378	0.339	40	0		GCABRL
NS(=O)(=O)c1ccc(NC(=O)COc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1	ZINC000217729095	570320619	/nfs/dbraw/zinc/32/06/19/570320619.db2.gz	ABIYZOWRYBJRCF-UHFFFAOYSA-N	-2	0	394.361	0.748	40	0		GCABRL
COC(=O)c1ccc(C(C2C(=O)N=C(C)N=C2[O-])C2C(=O)N=C(C)N=C2[O-])cc1	ZINC000016363266	221361493	/nfs/dbraw/zinc/36/14/93/221361493.db2.gz	IMNICDSVWVPALA-UHFFFAOYSA-N	-2	0	398.375	0.848	40	0		GCABRL
CC(=O)N[C@H](CS[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000016899525	221373135	/nfs/dbraw/zinc/37/31/35/221373135.db2.gz	DHBQQLWKZUFZDM-VXGBXAGGSA-N	-2	0	380.378	0.339	40	0		GCABRL
Nc1nc([O-])c(C(c2ccc(Cl)cc2)C2C(=O)N=C(N)N=C2[O-])c(=O)[nH]1	ZINC000408920002	534840803	/nfs/dbraw/zinc/84/08/03/534840803.db2.gz	GEPSIHPPXJEPMO-UHFFFAOYSA-N	-2	0	376.760	0.748	40	0		GCABRL
CC(=O)N[C@@H](CS[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)C(=O)[O-]	ZINC000101273574	208389806	/nfs/dbraw/zinc/38/98/06/208389806.db2.gz	UTUVBQGJGHLLFS-RYUDHWBXSA-N	-2	0	380.378	0.339	40	0		GCABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000408589037	533472160	/nfs/dbraw/zinc/47/21/60/533472160.db2.gz	CRVRVGJRSUTHFN-YCRREMRBSA-N	-2	0	384.728	0.789	40	0		GCABRL
O=C([O-])COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Br	ZINC000408592235	231071396	/nfs/dbraw/zinc/07/13/96/231071396.db2.gz	LWOOWDSTIGKINH-RUDMXATFSA-N	-2	0	399.153	0.890	40	0		GCABRL
C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)[P@@](=O)([O-])O	ZINC000003995483	530560374	/nfs/dbraw/zinc/56/03/74/530560374.db2.gz	DPFHVUSPVHRVFL-YFKPBYRVSA-N	-2	0	378.119	0.592	40	0	in-vitro	GCABRL
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000003831538	220667586	/nfs/dbraw/zinc/66/75/86/220667586.db2.gz	OHKOGUYZJXTSFX-XBWDGYHZSA-N	-2	0	384.435	0.548	40	0		GCABRL
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000003871878	560190853	/nfs/dbraw/zinc/19/08/53/560190853.db2.gz	FPPNZSSZRUTDAP-PUHVVEEASA-N	-2	0	378.406	0.487	40	0	in-vitro	GCABRL
O=C([O-])CCCCC[NH2+]CC(C[NH2+]CCCCCC(=O)[O-])(C(=O)[O-])C(=O)[O-]	ZINC000031723341	570505797	/nfs/dbraw/zinc/50/57/97/570505797.db2.gz	JKJAEXTZQVTNGP-UHFFFAOYSA-N	-2	0	390.433	0.611	40	0		GCABRL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)cc1	ZINC000197175536	570956259	/nfs/dbraw/zinc/95/62/59/570956259.db2.gz	VWGAURLPXKOXOZ-CRWXNKLISA-N	-2	0	380.378	0.104	40	0		GCABRL