smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000002560972	395681698	/nfs/dbraw/zinc/68/16/98/395681698.db2.gz	ZARXTZFGQZBYFO-JQWIXIFHSA-N	-2	3	319.317	0.082	40	0	endogenous,in-man	DCABHL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1	ZINC000008029999	395683856	/nfs/dbraw/zinc/68/38/56/395683856.db2.gz	YFKNGASVMCIOOI-SECBINFHSA-N	-2	3	303.311	0.981	40	0		DCABHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1NC(=S)[N-]C1=O	ZINC000100149938	395762699	/nfs/dbraw/zinc/76/26/99/395762699.db2.gz	UFKNVXBWMBITCM-PAKSIRSJSA-N	-2	3	300.343	0.914	40	0		DCABHL
Cn1cc(NC(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c(C(=O)[O-])n1	ZINC000575410978	417532095	/nfs/dbraw/zinc/53/20/95/417532095.db2.gz	VSOFRQPYSOPRCG-UHFFFAOYSA-N	-2	3	314.257	0.254	40	0		DCABHL
CCCCC[NH2+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000021985229	182301525	/nfs/dbraw/zinc/30/15/25/182301525.db2.gz	DBFICJMZEPGYFE-UHFFFAOYSA-N	-3	3	305.204	0.158	40	0	in-vitro	DCABHL
O=C1CS[C@H](c2ccccc2)N1Nc1nc([O-])cc(=O)[n-]1	ZINC000001651108	395680919	/nfs/dbraw/zinc/68/09/19/395680919.db2.gz	BRFYTHSKZGPAPK-GFCCVEGCSA-N	-2	3	304.331	0.168	40	0		DCABHL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1	ZINC000008029995	395683795	/nfs/dbraw/zinc/68/37/95/395683795.db2.gz	YFKNGASVMCIOOI-VIFPVBQESA-N	-2	3	303.311	0.981	40	0		DCABHL
CS(=O)(=O)N1CCC[C@H](c2ncc(C(=O)[O-])c(=O)[n-]2)C1	ZINC000260679582	333524422	/nfs/dbraw/zinc/52/44/22/333524422.db2.gz	SEYPPSWNUGVSKF-ZETCQYMHSA-N	-2	3	301.324	0.019	40	0		DCABHL
O=C([O-])c1cnc(N2CCN(Cc3ccccc3)CC2)[n-]c1=O	ZINC000036034121	395721975	/nfs/dbraw/zinc/72/19/75/395721975.db2.gz	OYCJEUWKXFGEIM-UHFFFAOYSA-N	-2	3	314.345	0.790	40	0		DCABHL
O=C([O-])c1cnc(CCN2C(=O)c3ccccc3C2=O)[n-]c1=O	ZINC000223178670	395854547	/nfs/dbraw/zinc/85/45/47/395854547.db2.gz	SKKGYHOEPPIGOQ-UHFFFAOYSA-N	-2	3	313.269	0.307	40	0		DCABHL
CCOc1ccc(NC(=O)C[C@@H](NC(C)=O)C(=O)[O-])c([O-])c1	ZINC000005576270	181258817	/nfs/dbraw/zinc/25/88/17/181258817.db2.gz	LGUUEHREDGZRJX-LLVKDONJSA-N	-2	3	310.306	0.709	40	0		DCABHL
COC(=O)Cc1cc(=O)c2c([O-])n(-c3ccc(F)cc3)nc2[n-]1	ZINC000008020799	395683826	/nfs/dbraw/zinc/68/38/26/395683826.db2.gz	AQOIBKMBKZUMOE-UHFFFAOYSA-N	-2	3	317.276	0.862	40	0		DCABHL
CC(C)n1cnc(S(=O)(=O)[N-][C@@H](CC2CC2)C(=O)[O-])c1	ZINC000552000956	288257586	/nfs/dbraw/zinc/25/75/86/288257586.db2.gz	BGSDGLCXTVZFSU-JTQLQIEISA-N	-2	3	301.368	0.996	40	0		DCABHL
O=C1CS[C@@H](c2ccccc2)N1Nc1nc([O-])cc(=O)[n-]1	ZINC000005838621	181288144	/nfs/dbraw/zinc/28/81/44/181288144.db2.gz	BRFYTHSKZGPAPK-LBPRGKRZSA-N	-2	3	304.331	0.168	40	0		DCABHL
CC(C)c1c([O-])nc(SCC(=O)N2CCOCC2)[n-]c1=O	ZINC000013108298	395688415	/nfs/dbraw/zinc/68/84/15/395688415.db2.gz	VVRHSLLNBBEXLN-UHFFFAOYSA-N	-2	3	313.379	0.550	40	0		DCABHL
O=C1[N-]C(=S)N=C([O-])C1Nc1ccc(Br)cc1	ZINC000001690473	395681104	/nfs/dbraw/zinc/68/11/04/395681104.db2.gz	XHJNTCKNZSUKAN-UHFFFAOYSA-N	-2	3	314.164	0.761	40	0		DCABHL
O=NN1[N-]C(=O)C[C@@H]1c1ccc([C@@H]2CC(=O)[N-]N2N=O)cc1	ZINC000017862067	182086810	/nfs/dbraw/zinc/08/68/10/182086810.db2.gz	RBWHETGYQFRSRL-AOOOYVTPSA-N	-2	3	304.266	0.605	40	0		DCABHL
Cn1c2ccccc2c([O-])c(C2=NN=C([O-])NC([O-])=C2)c1=O	ZINC000104807748	302901862	/nfs/dbraw/zinc/90/18/62/302901862.db2.gz	JHZINNQHDAKWTH-UHFFFAOYSA-N	-3	3	300.274	0.865	40	0		DCABHL
CSc1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000005329161	181230205	/nfs/dbraw/zinc/23/02/05/181230205.db2.gz	DIGMKYOSDXATIU-UHFFFAOYSA-N	-2	3	313.360	0.586	40	0		DCABHL
O=C(Nc1cc(S(=O)(=O)[O-])ccc1Cl)c1nc[n-]n1	ZINC000005568272	181258388	/nfs/dbraw/zinc/25/83/88/181258388.db2.gz	UVUKCJCYGVFSTR-UHFFFAOYSA-N	-2	3	302.699	0.957	40	0		DCABHL
O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3nccs3)ccc21	ZINC000226859888	395867368	/nfs/dbraw/zinc/86/73/68/395867368.db2.gz	RNXZCBRJKLHHHZ-UHFFFAOYSA-N	-2	3	309.328	0.828	40	0		DCABHL
COc1nc2nccc(-c3c([O-])cc(C)oc3=O)c2c(=O)[n-]1	ZINC000102330120	415596739	/nfs/dbraw/zinc/59/67/39/415596739.db2.gz	RVZMJZZEIGUKOF-UHFFFAOYSA-N	-2	3	301.258	0.961	40	0		DCABHL
O=C([O-])C[N-]S(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2	ZINC000536292130	416539407	/nfs/dbraw/zinc/53/94/07/416539407.db2.gz	HTBCFNMQYVGRQT-UHFFFAOYSA-N	-2	3	318.738	0.588	40	0		DCABHL
Nc1c(S(=O)(=O)[O-])ccc2c(S(=O)(=O)[O-])ccc([O-])c12	ZINC000001669732	395681124	/nfs/dbraw/zinc/68/11/24/395681124.db2.gz	NIPOUKRVMMODID-UHFFFAOYSA-N	-3	3	319.316	0.621	40	0		DCABHL
C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc2n[n-]nc2c1	ZINC000408504932	160120557	/nfs/dbraw/zinc/12/05/57/160120557.db2.gz	VZAUCLZYBLIZHT-HQJQHLMTSA-N	-2	3	310.335	0.188	40	0		DCABHL
O=C1[N-]C(=O)c2cc(-c3ccc(CN=Nc4nnn[n-]4)o3)ccc21	ZINC000254765880	396032189	/nfs/dbraw/zinc/03/21/89/396032189.db2.gz	PORRJFYRHDKTNK-UHFFFAOYSA-N	-2	3	323.272	0.789	40	0		DCABHL
O=C1[N-]C(=O)c2cc(-c3ccc(CN=Nc4nn[n-]n4)o3)ccc21	ZINC000254765880	396032190	/nfs/dbraw/zinc/03/21/90/396032190.db2.gz	PORRJFYRHDKTNK-UHFFFAOYSA-N	-2	3	323.272	0.789	40	0		DCABHL
CN(Cc1ncc(C(=O)[O-])c(=O)[n-]1)S(=O)(=O)c1ccccc1	ZINC000020134298	182191033	/nfs/dbraw/zinc/19/10/33/182191033.db2.gz	SVGYUJIOLQTGJU-UHFFFAOYSA-N	-2	3	323.330	0.289	40	0		DCABHL
Nc1nc2c(c(=O)[n-]1)CN(c1ccc(S(=O)(=O)[O-])cc1)CN2	ZINC000008627226	395684751	/nfs/dbraw/zinc/68/47/51/395684751.db2.gz	YJWCBXRCOOFJPI-UHFFFAOYSA-N	-2	3	323.334	0.401	40	0		DCABHL
Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)[N-]CCN(C)C)c1	ZINC000184852166	396308713	/nfs/dbraw/zinc/30/87/13/396308713.db2.gz	OBQPRWIOCTXPCT-UHFFFAOYSA-N	-2	3	304.343	0.672	40	0		DCABHL
CCOc1ccc(NC(=O)C[C@H](NC(C)=O)C(=O)[O-])c([O-])c1	ZINC000001717030	180890984	/nfs/dbraw/zinc/89/09/84/180890984.db2.gz	LGUUEHREDGZRJX-NSHDSACASA-N	-2	3	310.306	0.709	40	0		DCABHL
CC(C)(NCc1cnc(N2CCOCC2)nc1)P(=O)([O-])[O-]	ZINC000218772137	545940796	/nfs/dbraw/zinc/94/07/96/545940796.db2.gz	UCMNTHTWLJWTJU-UHFFFAOYSA-N	-2	3	316.298	0.317	40	0		DCABHL
CS(=O)(=O)Nc1ccc(Cc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000226106006	395865268	/nfs/dbraw/zinc/86/52/68/395865268.db2.gz	WBCZNXADXCWDES-UHFFFAOYSA-N	-2	3	323.330	0.430	40	0		DCABHL
CS(=O)(=O)N(Cc1ncc(C(=O)[O-])c(=O)[n-]1)c1ccccc1	ZINC000020134304	182190650	/nfs/dbraw/zinc/19/06/50/182190650.db2.gz	YNHPBSSOJSRDFQ-UHFFFAOYSA-N	-2	3	323.330	0.434	40	0		DCABHL
O=NN1[N-]C(=O)C[C@H]1c1ccc([C@@H]2CC(=O)[N-]N2N=O)cc1	ZINC000003844738	181048712	/nfs/dbraw/zinc/04/87/12/181048712.db2.gz	RBWHETGYQFRSRL-UWVGGRQHSA-N	-2	3	304.266	0.605	40	0		DCABHL
CN(Cc1nc(C(=O)[O-])cc(=O)[n-]1)S(=O)(=O)c1ccccc1	ZINC000049470194	395831776	/nfs/dbraw/zinc/83/17/76/395831776.db2.gz	WSGGVJYXUFBBIT-UHFFFAOYSA-N	-2	3	323.330	0.289	40	0		DCABHL
Nc1cc(S(=O)(=O)[O-])cc2c([O-])cc(S(=O)(=O)[O-])cc12	ZINC000001669731	395681143	/nfs/dbraw/zinc/68/11/43/395681143.db2.gz	SJOANQSTSNWKHE-UHFFFAOYSA-N	-3	3	319.316	0.621	40	0		DCABHL
C[C@H](O)[C@H]([N-]S(=O)(=O)c1cc(F)ccc1Cl)C(=O)[O-]	ZINC000159543020	396069139	/nfs/dbraw/zinc/06/91/39/396069139.db2.gz	QVZCYSPDRQVMMY-CDUCUWFYSA-N	-2	3	311.718	0.591	40	0		DCABHL
O=NN1[N-]C(=O)C[C@@H]1c1ccc([C@H]2CC(=O)[N-]N2N=O)cc1	ZINC000003844741	181048420	/nfs/dbraw/zinc/04/84/20/181048420.db2.gz	RBWHETGYQFRSRL-NXEZZACHSA-N	-2	3	304.266	0.605	40	0		DCABHL
Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1[O-]	ZINC000137965919	395951600	/nfs/dbraw/zinc/95/16/00/395951600.db2.gz	ZDFCTUISEBJBEQ-UHFFFAOYSA-N	-3	3	319.316	0.621	40	0		DCABHL