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(CCC(=O)[N-]C(=O)c1ccncc1)[N-]C(=O)c1ccncc1	ZINC000005605224	435991166	/nfs/dbraw/zinc/99/11/66/435991166.db2.gz	NSFYZVXGUDJPRD-UHFFFAOYSA-N	-2	3	326.312	0.470	40	0		ECABHL
CN(Cc1ncc(CC(=O)[O-])c(=O)[n-]1)S(=O)(=O)c1ccccc1	ZINC000049468648	436469780	/nfs/dbraw/zinc/46/97/80/436469780.db2.gz	NNLBIXFHHQEDOC-UHFFFAOYSA-N	-2	3	337.357	0.218	40	0		ECABHL
O=C([O-])CSC(=S)[N-]CC[N-]C(=S)SCC(=O)[O-]	ZINC000005178454	435985219	/nfs/dbraw/zinc/98/52/19/435985219.db2.gz	FNWUENKHSUYDGL-UHFFFAOYSA-N	-4	3	328.462	0.371	40	0		ECABHL
C[C@@H](O)[C@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)[C@@H](C)O	ZINC000017068206	436097587	/nfs/dbraw/zinc/09/75/87/436097587.db2.gz	XMMDZZIYJNQNKL-RULNZFCNSA-N	-2	3	332.294	0.028	40	0		ECABHL
COc1ccc2c(C)nc(NC3=N[C@H](CC(=O)[O-])C(=O)[N-]3)nc2c1	ZINC000005724652	435991537	/nfs/dbraw/zinc/99/15/37/435991537.db2.gz	KXZAJYSTECPTQH-LLVKDONJSA-N	-2	3	329.316	0.688	40	0		ECABHL
COc1ccc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c2cccnc12	ZINC000223284009	241626660	/nfs/dbraw/zinc/62/66/60/241626660.db2.gz	GCZSXGQFZLBVTF-UHFFFAOYSA-N	-2	3	348.340	0.421	40	0		ECABHL
Nc1nc2c(c(=O)[n-]1)N[C@@H](CCNc1ccc(C(=O)[O-])cc1)CN2	ZINC000008664075	436030474	/nfs/dbraw/zinc/03/04/74/436030474.db2.gz	IKEUYFXXIDRTHZ-JTQLQIEISA-N	-2	3	330.348	0.759	40	0	in-vitro	ECABHL
N[C@@H](CS[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000100855626	219108785	/nfs/dbraw/zinc/10/87/85/219108785.db2.gz	ZTRVDRYGCAZFNH-UWVGGRQHSA-N	-2	3	338.341	0.162	40	0		ECABHL
C[C@H](O)[C@@H]1NO[C@]([O-])([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000263583487	436972051	/nfs/dbraw/zinc/97/20/51/436972051.db2.gz	AZWPSASKWMGFGN-DPZNGPABSA-N	-2	3	343.689	0.457	40	0		ECABHL
Nc1nc(N)c2[n-]c3cn(-c4ccc(C(=O)[O-])cc4)c(=O)c-3nc2n1	ZINC000001745454	435962375	/nfs/dbraw/zinc/96/23/75/435962375.db2.gz	SYNNRVYMWIAFNX-UHFFFAOYSA-N	-2	3	337.299	0.443	40	0		ECABHL
CCOC(=O)c1c(CCC(=O)OC)c(C(=O)OC)[n-]c1C(=O)[O-]	ZINC000001670815	435961345	/nfs/dbraw/zinc/96/13/45/435961345.db2.gz	CAEHABBBDAAEKJ-UHFFFAOYSA-N	-2	3	327.289	0.782	40	0		ECABHL
C[C@@H](O)[C@H]1NO[C@@]([O-])([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000064220221	436648068	/nfs/dbraw/zinc/64/80/68/436648068.db2.gz	AZWPSASKWMGFGN-VXQZZKJKSA-N	-2	3	343.689	0.457	40	0		ECABHL
COc1ccc2c(C)nc(NC3=N[C@@H](CC(=O)[O-])C(=O)[N-]3)nc2c1	ZINC000005724653	435990315	/nfs/dbraw/zinc/99/03/15/435990315.db2.gz	KXZAJYSTECPTQH-NSHDSACASA-N	-2	3	329.316	0.688	40	0		ECABHL
O=C([O-])[C@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)c1c[nH]c2ccccc21	ZINC000033380077	436252624	/nfs/dbraw/zinc/25/26/24/436252624.db2.gz	MWTLNZDCCJRGBE-GFCCVEGCSA-N	-2	3	328.284	0.513	40	0		ECABHL
C[C@H](O)[C@@H]1NO[C@@]([O-])([N-]c2ncc(C(F)(F)F)cc2Cl)[C@@H]1O	ZINC000263583486	436970954	/nfs/dbraw/zinc/97/09/54/436970954.db2.gz	AZWPSASKWMGFGN-BRMCNIANSA-N	-2	3	343.689	0.457	40	0		ECABHL
C[C@H](O)[C@@H]1NO[C@@]([O-])([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000064220222	436648115	/nfs/dbraw/zinc/64/81/15/436648115.db2.gz	AZWPSASKWMGFGN-BVWOMNROSA-N	-2	3	343.689	0.457	40	0		ECABHL
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[n-]c1=O)NC(=O)C1CCCCC1	ZINC000067896064	215243701	/nfs/dbraw/zinc/24/37/01/215243701.db2.gz	BGDVKFFGMXLVJV-JTQLQIEISA-N	-2	3	343.767	0.340	40	0	biogenic,in-vitro	ECABHL
N[C@@H](CS[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000016899520	436098874	/nfs/dbraw/zinc/09/88/74/436098874.db2.gz	ZTRVDRYGCAZFNH-VHSXEESVSA-N	-2	3	338.341	0.162	40	0		ECABHL
Cc1ccc(S(=O)(=O)N(C)Cc2nc(C(=O)[O-])cc(=O)[n-]2)cc1	ZINC000049470202	214010630	/nfs/dbraw/zinc/01/06/30/214010630.db2.gz	ARJLNEMALRGFNO-UHFFFAOYSA-N	-2	3	337.357	0.597	40	0		ECABHL
CN(Cc1nc(C(=O)[O-])cc(=O)[n-]1)S(=O)(=O)c1ccc(F)cc1	ZINC000049470227	214009995	/nfs/dbraw/zinc/00/99/95/214009995.db2.gz	YDQKIQNSOXWHJP-UHFFFAOYSA-N	-2	3	341.320	0.428	40	0		ECABHL
Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000049468523	214009764	/nfs/dbraw/zinc/00/97/64/214009764.db2.gz	TUNKSCJKJRAISE-UHFFFAOYSA-N	-2	3	337.357	0.597	40	0		ECABHL
N[C@H](CS[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000016899521	436097915	/nfs/dbraw/zinc/09/79/15/436097915.db2.gz	ZTRVDRYGCAZFNH-NXEZZACHSA-N	-2	3	338.341	0.162	40	0		ECABHL
O=S(=O)([N-]S(=O)(=O)c1ccc(O)cc1)c1ccc([O-])cc1	ZINC000037633014	213161424	/nfs/dbraw/zinc/16/14/24/213161424.db2.gz	HQDBUZWCBQIGOF-UHFFFAOYSA-N	-2	3	329.355	0.765	40	0		ECABHL
O=S(=O)([N-]S(=O)(=O)c1ccc([O-])cc1)c1ccc([O-])cc1	ZINC000037633014	213161428	/nfs/dbraw/zinc/16/14/28/213161428.db2.gz	HQDBUZWCBQIGOF-UHFFFAOYSA-N	-3	3	329.355	0.765	40	0		ECABHL
Cc1ccc(S(=O)(=O)CNC(=O)C([O-])([O-])C(F)(F)F)cc1	ZINC000001648893	435962847	/nfs/dbraw/zinc/96/28/47/435962847.db2.gz	WFGUQMPUQUJSSW-UHFFFAOYSA-N	-2	3	327.280	0.086	40	0		ECABHL
C[C@H](O)[C@H]1NO[C@@]([O-])([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000064220220	436647765	/nfs/dbraw/zinc/64/77/65/436647765.db2.gz	AZWPSASKWMGFGN-HPUXTKQPSA-N	-2	3	343.689	0.457	40	0		ECABHL
Cc1nc(CN2C(=O)c3ccccc3C2=O)[n-]c(=O)c1CC(=O)[O-]	ZINC000223178588	436705465	/nfs/dbraw/zinc/70/54/65/436705465.db2.gz	WQFGBIZIAIKHGE-UHFFFAOYSA-N	-2	3	327.296	0.502	40	0		ECABHL
C[C@H](O)[C@@H]1NO[C@]([O-])([N-]c2ncc(C(F)(F)F)cc2Cl)[C@@H]1O	ZINC000263583488	436971802	/nfs/dbraw/zinc/97/18/02/436971802.db2.gz	AZWPSASKWMGFGN-XLSQIXKYSA-N	-2	3	343.689	0.457	40	0		ECABHL
O=C([O-])NC(=O)c1ccc(NCc2oc(CO)cc(=O)c2[O-])cc1	ZINC000001707067	435961743	/nfs/dbraw/zinc/96/17/43/435961743.db2.gz	HRHIXBJTAZLQED-UHFFFAOYSA-N	-2	3	334.284	0.858	40	0		ECABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)c[nH]1	ZINC000032554007	420521083	/nfs/dbraw/zinc/52/10/83/420521083.db2.gz	OFSHGQRSBOUTOW-UHFFFAOYSA-N	-2	3	328.375	0.199	40	0		ECABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c[nH]1	ZINC000004270280	210157258	/nfs/dbraw/zinc/15/72/58/210157258.db2.gz	XIPWUUCJHSTIJF-UHFFFAOYSA-N	-2	3	335.263	0.883	40	0		ECABHL
O=C([O-])[C@@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)c1c[nH]c2ccccc21	ZINC000033380076	202259152	/nfs/dbraw/zinc/25/91/52/202259152.db2.gz	MWTLNZDCCJRGBE-LBPRGKRZSA-N	-2	3	328.284	0.513	40	0		ECABHL
Cc1ccccc1-c1cc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)n[nH]1	ZINC000223284286	436704900	/nfs/dbraw/zinc/70/49/00/436704900.db2.gz	MEEKIDSTEHNCDN-UHFFFAOYSA-N	-2	3	347.356	0.563	40	0		ECABHL
C[C@@H](O)[C@@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)[C@@H](C)O	ZINC000017068202	436097793	/nfs/dbraw/zinc/09/77/93/436097793.db2.gz	XMMDZZIYJNQNKL-ULAWRXDQSA-N	-2	3	332.294	0.028	40	0		ECABHL
CS(=O)(=O)N(Cc1ccccc1)Cc1nc(C(=O)[O-])cc(=O)[n-]1	ZINC000049470163	436469285	/nfs/dbraw/zinc/46/92/85/436469285.db2.gz	WRCRYNJZHKDPCA-UHFFFAOYSA-N	-2	3	337.357	0.430	40	0		ECABHL
Cc1cc(=O)[n-]c(CN(c2ccc(C(=O)[O-])cc2)S(C)(=O)=O)n1	ZINC000222557117	436703723	/nfs/dbraw/zinc/70/37/23/436703723.db2.gz	ZYQHUOXQNLYNNB-UHFFFAOYSA-N	-2	3	337.357	0.743	40	0		ECABHL
N[C@H](CS[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O)C(=O)[O-]	ZINC000100855630	203999192	/nfs/dbraw/zinc/99/91/92/203999192.db2.gz	ZTRVDRYGCAZFNH-ZJUUUORDSA-N	-2	3	338.341	0.162	40	0		ECABHL
Cc1nc(CCN2C(=O)c3ccccc3C2=O)[n-]c(=O)c1CC(=O)[O-]	ZINC000223178809	436704730	/nfs/dbraw/zinc/70/47/30/436704730.db2.gz	NXKIUEAAHPMSSQ-UHFFFAOYSA-N	-2	3	341.323	0.544	40	0		ECABHL
Cc1c(NC(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c(C(=O)[O-])nn1C	ZINC000575410812	438748494	/nfs/dbraw/zinc/74/84/94/438748494.db2.gz	JYCYLXFBUPZBNE-UHFFFAOYSA-N	-2	3	328.284	0.563	40	0		ECABHL
C[C@@H](O)[C@@H]1NO[C@@]([O-])([N-]c2ncc(C(F)(F)F)cc2Cl)[C@H]1O	ZINC000064220223	436647978	/nfs/dbraw/zinc/64/79/78/436647978.db2.gz	AZWPSASKWMGFGN-NUZVFBNFSA-N	-2	3	343.689	0.457	40	0		ECABHL
CN(Cc1ncc(C(=O)[O-])c(=O)[n-]1)S(=O)(=O)c1ccc(F)cc1	ZINC000049468535	214010369	/nfs/dbraw/zinc/01/03/69/214010369.db2.gz	QLYMOSHZCNYSOA-UHFFFAOYSA-N	-2	3	341.320	0.428	40	0		ECABHL
CN(c1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1)S(C)(=O)=O	ZINC000226106092	242089675	/nfs/dbraw/zinc/08/96/75/242089675.db2.gz	DBYOJOIBCNOPTO-UHFFFAOYSA-N	-2	3	337.357	0.455	40	0		ECABHL
CCOC(=O)Cc1cc(=O)c2c([O-])n(-c3nc(C)cc(C)n3)nc2[n-]1	ZINC000005452465	435989666	/nfs/dbraw/zinc/98/96/66/435989666.db2.gz	SJFWRKWXWMRIAX-UHFFFAOYSA-N	-2	3	343.343	0.520	40	0		ECABHL
COC(=O)Cc1cc(=O)c2c([O-])n(-c3ccc(OC)cc3)nc2[n-]1	ZINC000017067436	436098534	/nfs/dbraw/zinc/09/85/34/436098534.db2.gz	OGRPFHLFUATFRI-UHFFFAOYSA-N	-2	3	329.312	0.731	40	0		ECABHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1nc2c(s1)CCCC2	ZINC000223285591	436705358	/nfs/dbraw/zinc/70/53/58/436705358.db2.gz	CBROLZGCYQQLDS-UHFFFAOYSA-N	-2	3	342.402	0.508	40	0		ECABHL
CS(=O)(=O)N(Cc1ccccc1)Cc1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000049468505	214010209	/nfs/dbraw/zinc/01/02/09/214010209.db2.gz	LKMYKYBDZVYAAV-UHFFFAOYSA-N	-2	3	337.357	0.430	40	0		ECABHL
CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000005150990	435983773	/nfs/dbraw/zinc/98/37/73/435983773.db2.gz	MVTFVNZQULOACO-UHFFFAOYSA-N	-2	3	339.329	0.041	40	0		ECABHL
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[n-]c1=O)NC(=O)c1ccccc1	ZINC000067896063	215244381	/nfs/dbraw/zinc/24/43/81/215244381.db2.gz	OIVZEJLKHFGZRZ-JTQLQIEISA-N	-2	3	337.719	0.073	40	0	biogenic,in-vitro	ECABHL
C[C@@H](O)[C@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-][C@H](C)[C@H](C)O	ZINC000017068204	436098905	/nfs/dbraw/zinc/09/89/05/436098905.db2.gz	XMMDZZIYJNQNKL-SOSBWXJGSA-N	-2	3	332.294	0.028	40	0		ECABHL
Cc1nc(N)[n-]c(=O)c1CCCNC(=O)c1ccc(C(=O)[O-])cc1	ZINC000004771572	210274476	/nfs/dbraw/zinc/27/44/76/210274476.db2.gz	WCOZCFMEPMBOAW-UHFFFAOYSA-N	-2	3	330.344	0.721	40	0		ECABHL