smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(I)cc3)ccc21	ZINC000111135660	557534250	/nfs/dbraw/zinc/53/42/50/557534250.db2.gz	HWGRLIABNDIXHU-UHFFFAOYSA-N	-2	3	428.207	1.976	40	0		IDABHL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575426739	568865820	/nfs/dbraw/zinc/86/58/20/568865820.db2.gz	ZDULZBCVZCUOJT-JKSUJKDBSA-N	-2	3	440.499	1.064	40	0		IDABHL
CCCCc1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[n-]c1=O	ZINC000015958244	557467928	/nfs/dbraw/zinc/46/79/28/557467928.db2.gz	OSMULSLUVUBSGB-UONOGXRCSA-N	-2	3	430.530	1.718	40	0		IDABHL
O=C(CP(=O)([O-])[O-])N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000031750006	556526114	/nfs/dbraw/zinc/52/61/14/556526114.db2.gz	FKUGSGPZQIDQDT-KRWDZBQOSA-N	-2	3	435.369	1.526	40	0		IDABHL
CC[C@@H](C)c1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[n-]c1=O	ZINC000060320602	556807655	/nfs/dbraw/zinc/80/76/55/556807655.db2.gz	QGOFAJNZBOKJRV-HZSPNIEDSA-N	-2	3	430.530	1.889	40	0		IDABHL
Cc1nc(N)[n-]c(=O)c1CCCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008626527	556193547	/nfs/dbraw/zinc/19/35/47/556193547.db2.gz	NBUXEXTYPLVFND-HNNXBMFYSA-N	-3	3	431.449	1.165	40	0		IDABHL
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1[O-]	ZINC000408590772	555949933	/nfs/dbraw/zinc/94/99/33/555949933.db2.gz	HVIFFKRRQAMACZ-RUDMXATFSA-N	-2	3	432.170	1.373	40	0		IDABHL
Cc1nc(N)[n-]c(=O)c1CCCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008626528	556193531	/nfs/dbraw/zinc/19/35/31/556193531.db2.gz	NBUXEXTYPLVFND-OAHLLOKOSA-N	-3	3	431.449	1.165	40	0		IDABHL
CCOC(=O)c1cnc(NCCCCCCNc2ncc(C(=O)OCC)c(=O)[n-]2)[n-]c1=O	ZINC000016939527	556976738	/nfs/dbraw/zinc/97/67/38/556976738.db2.gz	SENHADHVQLIAAQ-UHFFFAOYSA-N	-2	3	448.480	1.291	40	0		IDABHL
NC1=C2C(=O)Oc3cc([O-])ccc3[C@H]2[C@@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]2S1	ZINC000101411427	568834511	/nfs/dbraw/zinc/83/45/11/568834511.db2.gz	LBTMGQXXYSQZIH-DZKIICNBSA-N	-2	3	438.417	1.568	40	0		IDABHL
O=C([O-])c1cnc([C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)[n-]c1=O	ZINC000224969074	557672559	/nfs/dbraw/zinc/67/25/59/557672559.db2.gz	RVLIMVBYGUIVRG-SNVBAGLBSA-N	-2	3	442.291	1.799	40	0		IDABHL
NC1=C2C(=O)Oc3cc([O-])ccc3[C@H]2[C@H]2C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]2S1	ZINC000079476751	556738744	/nfs/dbraw/zinc/73/87/44/556738744.db2.gz	LBTMGQXXYSQZIH-LZWOXQAQSA-N	-2	3	438.417	1.568	40	0		IDABHL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575426738	568865575	/nfs/dbraw/zinc/86/55/75/568865575.db2.gz	ZDULZBCVZCUOJT-HZPDHXFCSA-N	-2	3	440.499	1.064	40	0		IDABHL
COc1ccc(Cl)cc1-c1nnc(SC(=Cc2c([O-])[nH]c(=O)[n-]c2=O)C(=O)[O-])o1	ZINC000408634279	556014587	/nfs/dbraw/zinc/01/45/87/556014587.db2.gz	TUNBQBYLQRYKCJ-BJMVGYQFSA-N	-3	3	438.805	1.441	40	0		IDABHL
O=C(CP(=O)([O-])[O-])N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000031750010	556526187	/nfs/dbraw/zinc/52/61/87/556526187.db2.gz	FKUGSGPZQIDQDT-QGZVFWFLSA-N	-2	3	435.369	1.526	40	0		IDABHL
COC(=O)c1ccc(C(c2c([O-])[nH]c(=S)[n-]c2=O)c2c([O-])[nH]c(=S)[n-]c2=O)cc1	ZINC000006879034	557163742	/nfs/dbraw/zinc/16/37/42/557163742.db2.gz	CMMNHEQFYSWIDP-UHFFFAOYSA-N	-4	3	434.455	1.969	40	0		IDABHL
CC(C)CCc1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[n-]c1=O	ZINC000015955561	557466454	/nfs/dbraw/zinc/46/64/54/557466454.db2.gz	RRPZKGOVHLYLHU-LSDHHAIUSA-N	-2	3	444.557	1.964	40	0		IDABHL
CC[C@H](C)c1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[n-]c1=O	ZINC000136096676	556688362	/nfs/dbraw/zinc/68/83/62/556688362.db2.gz	QGOFAJNZBOKJRV-MELADBBJSA-N	-2	3	430.530	1.889	40	0		IDABHL
CC(C)Cc1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[n-]c1=O	ZINC000016033408	557469102	/nfs/dbraw/zinc/46/91/02/557469102.db2.gz	ATPIYBAKXRKNEJ-UONOGXRCSA-N	-2	3	430.530	1.574	40	0		IDABHL
Cc1cn(C[C@H](N)C(=O)[O-])c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)[O-])c1=O	ZINC000035324127	525910450	/nfs/dbraw/zinc/91/04/50/525910450.db2.gz	LCZDCKMQSBGXAH-AWEZNQCLSA-N	-2	3	429.454	1.205	40	0	in-vitro	IDABHL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575426736	568865537	/nfs/dbraw/zinc/86/55/37/568865537.db2.gz	ZDULZBCVZCUOJT-CVEARBPZSA-N	-2	3	440.499	1.064	40	0		IDABHL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575426737	568865654	/nfs/dbraw/zinc/86/56/54/568865654.db2.gz	ZDULZBCVZCUOJT-HOTGVXAUSA-N	-2	3	440.499	1.064	40	0		IDABHL
CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000020454556	525219946	/nfs/dbraw/zinc/21/99/46/525219946.db2.gz	XBPDUARMGMDPAH-UHFFFAOYSA-N	-2	3	447.498	1.901	40	0		IDABHL
O=C(CCNC(=O)c1cncc([O-])c1)NCC[C@@]12CCCC[C@@H]1c1c([nH]c(=O)[n-]c1=O)O2	ZINC000257243307	568685214	/nfs/dbraw/zinc/68/52/14/568685214.db2.gz	IGHXFCGWFNKWLO-SZNDQCEHSA-N	-2	3	443.460	1.104	40	0		IDABHL
CCn1c(SC(=Cc2c([O-])[nH]c(=O)[n-]c2=O)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408634924	556011537	/nfs/dbraw/zinc/01/15/37/556011537.db2.gz	XZYZNTYJSJSOGV-YRNVUSSQSA-N	-3	3	435.849	1.661	40	0		IDABHL
O=C([O-])c1cnc([C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)[n-]c1=O	ZINC000224969111	557672504	/nfs/dbraw/zinc/67/25/04/557672504.db2.gz	RVLIMVBYGUIVRG-JTQLQIEISA-N	-2	3	442.291	1.799	40	0		IDABHL