smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)[C@H](c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)[n-]1	ZINC000014979604	581099922	/nfs/dbraw/zinc/09/99/22/581099922.db2.gz	RUBHAOAJRSDKHD-QGZVFWFLSA-N	-2	3	396.422	2.196	1	0		GEAFHL
Cc1ccc(NC(=O)c2c3[n-]c(C=CC(=O)[O-])nc(=O)c3c3n2CCC3)cc1	ZINC000045300193	205094499	/nfs/dbraw/zinc/09/44/99/205094499.db2.gz	ZDCZNBAEDCZQFK-HJWRWDBZSA-N	-2	3	378.388	2.329	1	0		GEAFHL
O=c1[n-]c(CN2CC[C@H](O)C2)nc2c3cc(Br)c([O-])cc3oc21	ZINC000084669516	205396868	/nfs/dbraw/zinc/39/68/68/205396868.db2.gz	KQQSWEGICVCXSO-ZETCQYMHSA-N	-2	3	380.198	2.116	1	0		GEAFHL
CN1CCN(c2c(F)c([S-])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC1	ZINC000100793864	536417584	/nfs/dbraw/zinc/41/75/84/536417584.db2.gz	BKRWWBWOCIBSOP-UHFFFAOYSA-N	-2	3	395.431	2.353	1	0		GEAFHL
COC(=O)c1c(OC)c([O-])cc(OC)c1C(=O)c1c([O-])cc(C)cc1OC	ZINC000014761008	204541309	/nfs/dbraw/zinc/54/13/09/204541309.db2.gz	BAPCVTZQKDDQAD-UHFFFAOYSA-N	-2	3	376.361	2.450	1	0		GEAFHL
CCCC[C@@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000029340402	207361485	/nfs/dbraw/zinc/36/14/85/207361485.db2.gz	SFSPBYKWGITRFL-KURKYZTESA-N	-2	3	392.496	2.446	1	0		GEAFHL
CCCC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000029340399	207361022	/nfs/dbraw/zinc/36/10/22/207361022.db2.gz	SFSPBYKWGITRFL-BZSNNMDCSA-N	-2	3	392.496	2.446	1	0		GEAFHL
CS(=O)(=O)[N-]c1cccc2c(=O)cc(C(=O)Nc3cccc(F)c3[O-])[n-]c12	ZINC000095588839	208236825	/nfs/dbraw/zinc/23/68/25/208236825.db2.gz	NYWABVWSBQZVDY-UHFFFAOYSA-N	-3	3	391.380	2.409	1	0		GEAFHL
COc1cc(C)c(C(=O)Oc2c(C)cc([O-])c(C=O)c2O)c(O)c1C(=O)[O-]	ZINC000013433620	291115608	/nfs/dbraw/zinc/11/56/08/291115608.db2.gz	JQHGZAGUFPJYDL-UHFFFAOYSA-N	-2	3	376.317	2.159	1	0	biogenic,in-vitro	GEAFHL
CCCC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000029340405	207361345	/nfs/dbraw/zinc/36/13/45/207361345.db2.gz	SFSPBYKWGITRFL-KSZLIROESA-N	-2	3	392.496	2.446	1	0		GEAFHL
CCCCNC(=S)N1CCN(c2c(C)c3c([O-])cc([O-])cc3oc2=O)CC1	ZINC000096914058	136187822	/nfs/dbraw/zinc/18/78/22/136187822.db2.gz	GPVWPCKCZDCQGR-UHFFFAOYSA-N	-2	3	391.493	2.309	1	0		GEAFHL
O=C1[N-]C(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)[N-]c2ccc(F)cc2)N1	ZINC000028224347	207336257	/nfs/dbraw/zinc/33/62/57/207336257.db2.gz	UJUJZEJMWIGCFX-CYBMUJFWSA-N	-2	3	383.788	2.160	1	0		GEAFHL
O=c1[nH]c2cccc([C@@H](N[C@H]3CCc4ccccc43)P(=O)([O-])[O-])c2[nH]c1=O	ZINC000013440524	210060278	/nfs/dbraw/zinc/06/02/78/210060278.db2.gz	IEOATOPXFRBXIK-UGSOOPFHSA-N	-2	3	387.332	2.494	1	0		GEAFHL
COc1cc(=O)c2c([O-])c(C)c(-c3ccc(OS(=O)(=O)[O-])c(O)c3)oc-2c1	ZINC000095914689	291115956	/nfs/dbraw/zinc/11/59/56/291115956.db2.gz	NAGJYYVZDYLMBA-UHFFFAOYSA-N	-2	3	394.357	2.370	1	0	biogenic,in-vitro	GEAFHL
O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc(O[C@@H](CO)CCCO)c12	ZINC000085569485	291117210	/nfs/dbraw/zinc/11/72/10/291117210.db2.gz	RXBZEZVPSLSEAI-CQSZACIVSA-N	-2	3	388.372	2.089	1	0	biogenic,in-vitro	GEAFHL
CN(Cc1ccccc1)[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)P(=O)([O-])[O-]	ZINC000013440501	210061080	/nfs/dbraw/zinc/06/10/80/210061080.db2.gz	QJEFKTCXLNVCHX-KRWDZBQOSA-N	-2	3	375.321	2.349	1	0		GEAFHL
COc1c(=O)c2c([O-])c([O-])c(-c3cc(O)ccc3O)oc-2c(OC)c1OC	ZINC000033834082	291115620	/nfs/dbraw/zinc/11/56/20/291115620.db2.gz	UWIBDEQRXHODSE-UHFFFAOYSA-N	-2	3	376.317	2.308	1	0	biogenic,in-vitro	GEAFHL
CN(C)[C@@H](c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)[n-]1	ZINC000014979601	581099953	/nfs/dbraw/zinc/09/99/53/581099953.db2.gz	RUBHAOAJRSDKHD-KRWDZBQOSA-N	-2	3	396.422	2.196	1	0		GEAFHL
O=P([O-])([O-])C(O)(Cc1cccc(-c2ccc(F)cc2F)c1)P(=O)([O-])[O-]	ZINC000013673800	210078430	/nfs/dbraw/zinc/07/84/30/210078430.db2.gz	SQJZGUCJSOQOMH-UHFFFAOYSA-N	-4	3	394.203	2.176	1	0		GEAFHL
O=c1[nH]c2cccc([C@H](NCCc3ccccc3)P(=O)([O-])[O-])c2[nH]c1=O	ZINC000013440507	210060875	/nfs/dbraw/zinc/06/08/75/210060875.db2.gz	HQJLJWGABWOSHH-QGZVFWFLSA-N	-2	3	375.321	2.050	1	0		GEAFHL
O=c1[nH]c2cccc([C@@H](NCCc3ccccc3)P(=O)([O-])[O-])c2[nH]c1=O	ZINC000013440509	210060489	/nfs/dbraw/zinc/06/04/89/210060489.db2.gz	HQJLJWGABWOSHH-KRWDZBQOSA-N	-2	3	375.321	2.050	1	0		GEAFHL
O=c1[nH]c2cccc([C@H](N[C@H]3CCc4ccccc43)P(=O)([O-])[O-])c2[nH]c1=O	ZINC000013440522	221267749	/nfs/dbraw/zinc/26/77/49/221267749.db2.gz	IEOATOPXFRBXIK-SCLBCKFNSA-N	-2	3	387.332	2.494	1	0		GEAFHL
[NH3+][C@H](Cc1nc2cc(Cl)c(Cl)cc2cc1CP(=O)([O-])[O-])C(=O)[O-]	ZINC000001542746	212248868	/nfs/dbraw/zinc/24/88/68/212248868.db2.gz	CMBVOEJJBZRBNH-SNVBAGLBSA-N	-2	3	379.136	2.174	1	0		GEAFHL
O=c1c2c([O-])cc([O-])c(I)c2ncn1-c1ccc(O)cc1	ZINC000013685401	221281205	/nfs/dbraw/zinc/28/12/05/221281205.db2.gz	CTRQGFMTOJOIDH-UHFFFAOYSA-N	-2	3	396.140	2.107	1	0		GEAFHL
CC(C)=CCC/C(C)=C\Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1	ZINC000095593377	222357715	/nfs/dbraw/zinc/35/77/15/222357715.db2.gz	QDXMBMMHDIWQDT-GHXNOFRVSA-N	-4	3	393.317	2.195	1	0		GEAFHL