smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N[C@@H]1C[C@@H](C(=O)[O-])N(Cc2ccccc2OCC(=O)[O-])[C@H]1c1ccccc1	ZINC000257271793	568796165	/nfs/dbraw/zinc/79/61/65/568796165.db2.gz	MZUWEICEQYPVGA-LQWHRVPQSA-N	-2	3	412.442	2.055	40	0		HEABHL
CCOc1cc(/C=C2/NC(=O)[N-]C2=O)c(Br)c(Br)c1[O-]	ZINC000005711629	557669859	/nfs/dbraw/zinc/66/98/59/557669859.db2.gz	RFZXFHHTXZQIGX-ZZXKWVIFSA-N	-2	3	406.030	2.496	40	0		HEABHL
Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000019593666	560875103	/nfs/dbraw/zinc/87/51/03/560875103.db2.gz	DEEHLFFKZOLDAY-UHFFFAOYSA-N	-2	3	410.502	2.327	40	0		HEABHL
CCc1c(C)nc([C@@H]2CCCN2C(=O)c2ccccc2[N-]S(C)(=O)=O)[n-]c1=O	ZINC000019521600	558902816	/nfs/dbraw/zinc/90/28/16/558902816.db2.gz	FSVVTRUKKLNFAB-INIZCTEOSA-N	-2	3	404.492	2.402	40	0		HEABHL
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000020030492	558324191	/nfs/dbraw/zinc/32/41/91/558324191.db2.gz	BDNVPJQGRDWOET-UHFFFAOYSA-N	-2	3	417.287	2.210	40	0		HEABHL
CCc1c(C)nc([C@H]2CCCN2C(=O)c2ccccc2[N-]S(C)(=O)=O)[n-]c1=O	ZINC000019521601	558902843	/nfs/dbraw/zinc/90/28/43/558902843.db2.gz	FSVVTRUKKLNFAB-MRXNPFEDSA-N	-2	3	404.492	2.402	40	0		HEABHL
CC1CCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(OCC(=O)[O-])cc2)C3)CC1	ZINC000012184828	132356182	/nfs/dbraw/zinc/35/61/82/132356182.db2.gz	RCFXZTDIZWUFGC-UHFFFAOYSA-N	-2	3	412.490	2.028	40	0		HEABHL
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N)cc3)cc2)no1	ZINC000077270915	568924171	/nfs/dbraw/zinc/92/41/71/568924171.db2.gz	ULRBBWWPWOJYFE-UHFFFAOYSA-N	-2	3	408.461	2.167	40	0	in-vitro	HEABHL
O=C([O-])CN1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O	ZINC000408965668	560659126	/nfs/dbraw/zinc/65/91/26/560659126.db2.gz	WZUHISXZLHXAQP-WTKPLQERSA-N	-2	3	405.169	2.118	40	0		HEABHL
CCOc1cc(Br)c(Br)c(/C=C2\NC(=O)[N-]C2=O)c1[O-]	ZINC000408718566	557761400	/nfs/dbraw/zinc/76/14/00/557761400.db2.gz	ZJSTZXMOOLPHOX-CLTKARDFSA-N	-2	3	406.030	2.496	40	0		HEABHL
COc1ccc(CCNC(=O)CSc2nc([O-])c(C(C)C)c(=O)[n-]2)cc1OC	ZINC000008964379	560640321	/nfs/dbraw/zinc/64/03/21/560640321.db2.gz	KKPTVAULDKDFLG-UHFFFAOYSA-N	-2	3	407.492	2.067	40	0		HEABHL
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21	ZINC000003784432	568736335	/nfs/dbraw/zinc/73/63/35/568736335.db2.gz	AHYHTSYNOHNUSH-HXFGRODQSA-N	-2	3	402.491	2.295	40	0	world	HEABHL
O=S(=O)(Cc1ccccc1F)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000044886372	527198733	/nfs/dbraw/zinc/19/87/33/527198733.db2.gz	DPTSPSORFCJDFQ-UHFFFAOYSA-N	-2	3	422.463	2.358	40	0		HEABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4s3)cc2)c[nH]1	ZINC000032553864	527445967	/nfs/dbraw/zinc/44/59/67/527445967.db2.gz	FXQBTUDCZMUKEC-UHFFFAOYSA-N	-2	3	400.441	2.141	40	0		HEABHL
O=C([O-])c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000000921353	560554591	/nfs/dbraw/zinc/55/45/91/560554591.db2.gz	VNJFEEZJUVVZBF-QWQRMKEZSA-N	-2	3	408.332	2.489	40	0		HEABHL
CCCCc1c([O-])nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)[n-]c1=O	ZINC000013116403	560800032	/nfs/dbraw/zinc/80/00/32/560800032.db2.gz	GOUODOHMSBVEPO-UHFFFAOYSA-N	-2	3	421.519	2.286	40	0		HEABHL
COC(=O)c1ccc([N-]S(=O)(=O)c2cc3cccc4c3c(c2)C(=O)[N-]C4=O)cc1	ZINC000006088455	568998768	/nfs/dbraw/zinc/99/87/68/568998768.db2.gz	DUAVIWFMKQPUJM-UHFFFAOYSA-N	-2	3	410.407	2.311	40	0		HEABHL
O=C([O-])CCC[N-]S(=O)(=O)c1cc(Br)ccc1Br	ZINC000011635147	559118373	/nfs/dbraw/zinc/11/83/73/559118373.db2.gz	TVTBOORYDRZNQS-UHFFFAOYSA-N	-2	3	401.076	2.355	40	0		HEABHL
Cc1ccc(S(=O)(=O)N(Cc2nc(C)cc(=O)[n-]2)c2ccc(C(=O)[O-])cc2)cc1	ZINC000222557524	568518311	/nfs/dbraw/zinc/51/83/11/568518311.db2.gz	AOTUDYGBJHXZAI-UHFFFAOYSA-N	-2	3	413.455	2.480	40	0		HEABHL
CS(=O)(=O)N(Cc1ccccc1)c1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000226106346	568694219	/nfs/dbraw/zinc/69/42/19/568694219.db2.gz	GWVWMOGMZWLGIH-UHFFFAOYSA-N	-2	3	413.455	2.025	40	0		HEABHL
O=C([O-])c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000004269839	560894202	/nfs/dbraw/zinc/89/42/02/560894202.db2.gz	VNJFEEZJUVVZBF-SUNYJGFJSA-N	-2	3	408.332	2.489	40	0		HEABHL
CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000226859681	568824830	/nfs/dbraw/zinc/82/48/30/568824830.db2.gz	AIDXFRBOZYHSFP-UHFFFAOYSA-N	-2	3	402.428	2.264	40	0		HEABHL
O=C([O-])Cn1cc(CN2CCc3c(=O)[n-]c(N4CCCCC4)nc3C2)c2ccccc21	ZINC000012117796	132354322	/nfs/dbraw/zinc/35/43/22/132354322.db2.gz	GDNLJEFGDUNJRR-UHFFFAOYSA-N	-2	3	421.501	2.358	40	0		HEABHL
Nc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(N)cc3)c2)cc1	ZINC000001653133	557278905	/nfs/dbraw/zinc/27/89/05/557278905.db2.gz	GFVJXVJRNPEFTI-UHFFFAOYSA-N	-2	3	418.500	2.453	40	0		HEABHL
COc1ccc(CCNC(=O)CSc2nc([O-])c(CC(C)C)c(=O)[n-]2)cc1OC	ZINC000008964380	560640318	/nfs/dbraw/zinc/64/03/18/560640318.db2.gz	UCTNDFCOLDZZNH-UHFFFAOYSA-N	-2	3	421.519	2.142	40	0		HEABHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(OCCOCCO)cc2)ccc1Cl	ZINC000226856307	559274132	/nfs/dbraw/zinc/27/41/32/559274132.db2.gz	WCPGICIGZTYTLL-UHFFFAOYSA-N	-2	3	415.851	2.227	40	0		HEABHL
O=C([O-])c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000011859244	560775199	/nfs/dbraw/zinc/77/51/99/560775199.db2.gz	VNJFEEZJUVVZBF-DEYYWGMASA-N	-2	3	408.332	2.489	40	0		HEABHL
Cc1noc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N)cc3)cc2)c1C	ZINC000019419321	558885389	/nfs/dbraw/zinc/88/53/89/558885389.db2.gz	VRLGDOILQCWAKW-UHFFFAOYSA-N	-2	3	422.488	2.475	40	0		HEABHL
CC(=O)N[C@@H]1C[C@@H](C(=O)[O-])N(Cc2ccc(OCC(=O)[O-])cc2)[C@H]1c1ccccc1	ZINC000257203851	568777160	/nfs/dbraw/zinc/77/71/60/568777160.db2.gz	ARXSJOKNZICKLF-DYXWJJEUSA-N	-2	3	412.442	2.055	40	0		HEABHL