smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C(=O)[O-])cc2)cc1	ZINC000003991764	555952145	/nfs/dbraw/zinc/95/21/45/555952145.db2.gz	KQWJDELWBIHFNL-HCXYKTFWSA-N	-2	3	428.466	2.389	40	0		IEABHL
Cc1nc(Cc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000226106376	557805699	/nfs/dbraw/zinc/80/56/99/557805699.db2.gz	MWOIXOCEQDMSHL-UHFFFAOYSA-N	-2	3	441.509	2.262	40	0		IEABHL
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)[O-]	ZINC000021992206	521062864	/nfs/dbraw/zinc/06/28/64/521062864.db2.gz	YNLDFNVDZZGPHE-JKSUJKDBSA-N	-2	3	432.439	2.443	40	0		IEABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1C	ZINC000020493127	525084143	/nfs/dbraw/zinc/08/41/43/525084143.db2.gz	YDUIGHWMHRJGOD-UHFFFAOYSA-N	-2	3	434.499	2.395	40	0		IEABHL
O=C([O-])c1cnc([C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)[n-]c1=O	ZINC000224969267	557672513	/nfs/dbraw/zinc/67/25/13/557672513.db2.gz	DTOWPCVYCAZTFG-SECBINFHSA-N	-2	3	432.285	2.343	40	0		IEABHL
COc1cc(C=C2SC(=O)[N-]C2=O)cc(I)c1OCC(=O)[O-]	ZINC000214269893	569256055	/nfs/dbraw/zinc/25/60/55/569256055.db2.gz	SHYZKRVWMDPTRN-RUDMXATFSA-N	-2	3	435.195	2.087	40	0		IEABHL
O=C(CSc1nc([O-])c(-c2ccccc2)c(=O)[n-]1)Nc1ccc(Br)cn1	ZINC000000855563	555571119	/nfs/dbraw/zinc/57/11/19/555571119.db2.gz	KWADWEJHLHUOOY-UHFFFAOYSA-N	-2	3	433.287	2.312	40	0		IEABHL
CCCCCc1c([O-])nc(SCC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)[n-]c1=O	ZINC000015958246	557467998	/nfs/dbraw/zinc/46/79/98/557467998.db2.gz	ZCWPVYQMEIXSKN-LSDHHAIUSA-N	-2	3	444.557	2.108	40	0		IEABHL
CC/C(=C(/CC)c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc([O-])cc1	ZINC000022057418	520175377	/nfs/dbraw/zinc/17/53/77/520175377.db2.gz	LJMPVHCKUXKZAV-PDSLVOJVSA-N	-2	3	444.480	2.394	40	0	in-vitro	IEABHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)N3CCCC3)cc2)cc1	ZINC000223020857	557416508	/nfs/dbraw/zinc/41/65/08/557416508.db2.gz	VTMYGBCMJFGSGA-UHFFFAOYSA-N	-2	3	437.543	2.024	40	0		IEABHL
N[C@H](C(=O)[O-])[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)[O-]	ZINC000035636045	527382043	/nfs/dbraw/zinc/38/20/43/527382043.db2.gz	LPWONNPEPDHEAI-GJZGRUSLSA-N	-2	3	426.347	2.339	40	0	in-vitro	IEABHL
O=S(=O)([O-])N1c2ccccc2N=c2cc3c(cc21)=Nc1ccccc1N3S(=O)(=O)[O-]	ZINC000071789567	569250047	/nfs/dbraw/zinc/25/00/47/569250047.db2.gz	LXGFFHHALGBWCD-UHFFFAOYSA-N	-2	3	444.450	2.098	40	0		IEABHL
O=S(=O)([N-]c1cccnc1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000020108144	556984108	/nfs/dbraw/zinc/98/41/08/556984108.db2.gz	OUBHGMUSIMFABY-UHFFFAOYSA-N	-2	3	447.494	2.454	40	0		IEABHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@@H]3C(=O)[O-])cc2)cc1	ZINC000003634323	555942510	/nfs/dbraw/zinc/94/25/10/555942510.db2.gz	KQWJDELWBIHFNL-XWSJACJDSA-N	-2	3	428.466	2.389	40	0		IEABHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3O4)cc2)cc1	ZINC000169700502	557210578	/nfs/dbraw/zinc/21/05/78/557210578.db2.gz	KQWJDELWBIHFNL-MANSERQUSA-N	-2	3	428.466	2.389	40	0		IEABHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@H]3O4)cc2)cc1	ZINC000004389282	555992305	/nfs/dbraw/zinc/99/23/05/555992305.db2.gz	KQWJDELWBIHFNL-RDGPPVDQSA-N	-2	3	428.466	2.389	40	0		IEABHL
CCOC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc([N-]S(C)(=O)=O)cc3)cc2)CC1	ZINC000223021026	557416464	/nfs/dbraw/zinc/41/64/64/557416464.db2.gz	CTVHIQFWDMOHBF-UHFFFAOYSA-N	-2	3	438.527	2.454	40	0		IEABHL
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)[O-]	ZINC000021992211	521062897	/nfs/dbraw/zinc/06/28/97/521062897.db2.gz	YNLDFNVDZZGPHE-HZPDHXFCSA-N	-2	3	432.439	2.443	40	0		IEABHL
O=S(=O)(c1cccc(C([O-])=CC([O-])(C(F)(F)F)C(F)(F)F)c1)N1CCOCC1	ZINC000001697693	555709894	/nfs/dbraw/zinc/70/98/94/555709894.db2.gz	NKQKSPKOQMZNOT-UHFFFAOYSA-N	-2	3	435.342	2.136	40	0		IEABHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000013948386	556344209	/nfs/dbraw/zinc/34/42/09/556344209.db2.gz	RBZHZQJLILCPQJ-UHFFFAOYSA-N	-2	3	434.499	2.477	40	0		IEABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1N	ZINC000019593673	557506053	/nfs/dbraw/zinc/50/60/53/557506053.db2.gz	YAEOIKPSHOWOEN-UHFFFAOYSA-N	-2	3	440.528	2.336	40	0		IEABHL
O=C([O-])c1cnc([C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)[n-]c1=O	ZINC000224969313	557672499	/nfs/dbraw/zinc/67/24/99/557672499.db2.gz	DTOWPCVYCAZTFG-VIFPVBQESA-N	-2	3	432.285	2.343	40	0		IEABHL
CCOC(=O)[C@H](CCc1ccccc1)N[C@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)[O-]	ZINC000021992214	521249693	/nfs/dbraw/zinc/24/96/93/521249693.db2.gz	YNLDFNVDZZGPHE-CVEARBPZSA-N	-2	3	432.439	2.443	40	0		IEABHL
COc1cc(OC)cc(C(=O)[N-]n2c(C)c3c(cc2=O)[n-]n(-c2ccc(F)cc2)c3=O)c1	ZINC000030822956	556506856	/nfs/dbraw/zinc/50/68/56/556506856.db2.gz	FADSYBZLMWZYHW-UHFFFAOYSA-N	-2	3	438.415	2.329	40	0		IEABHL