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([O-])C(=O)Nc1cc(Cl)c(NC(=O)C(=O)[O-])cc1Cl	ZINC000169319930	197740637	/nfs/dbraw/zinc/74/06/37/197740637.db2.gz	DGUBMYHUHWDRKR-UHFFFAOYSA-N	-2	0	321.072	1.040	1	0		DDAFRL
CCc1cccc(CC)c1NC(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000042988758	183326113	/nfs/dbraw/zinc/32/61/13/183326113.db2.gz	JJHXFVWMGFUSBB-UHFFFAOYSA-N	-2	0	308.334	1.815	1	0		DDAFRL
CC(C)[C@H](NC(=O)[C@@H]1SC(C)(C)S[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000066079366	184387387	/nfs/dbraw/zinc/38/73/87/184387387.db2.gz	OTRIHXFZVAYUSY-XLPZGREQSA-N	-2	0	321.420	1.250	1	0		DDAFRL
O=C([O-])c1ccccc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000013133473	181832049	/nfs/dbraw/zinc/83/20/49/181832049.db2.gz	MNYVHCVBIOFJSG-NOOOWODRSA-N	-2	0	305.286	1.202	1	0		DDAFRL
O=C([O-])CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000069488833	574416531	/nfs/dbraw/zinc/41/65/31/574416531.db2.gz	LNRRBRYARVVNDW-UHFFFAOYSA-N	-2	0	304.302	1.977	1	0	endogenous,in-vitro	DDAFRL
C[C@H](CCOc1ccc(C(=O)NCCC(=O)[O-])cc1)C(=O)[O-]	ZINC000006491722	181345653	/nfs/dbraw/zinc/34/56/53/181345653.db2.gz	AQYVBRADYQRCEE-SNVBAGLBSA-N	-2	0	309.318	1.381	1	0		DDAFRL
CC(C)Cc1sc(CO)nc1-c1ccc(P(=O)([O-])[O-])o1	ZINC000066103373	184389832	/nfs/dbraw/zinc/38/98/32/184389832.db2.gz	PUEYLSPZLFZQLY-UHFFFAOYSA-N	-2	0	317.303	1.897	1	0		DDAFRL
O=C([O-])c1ccc(CNC(=O)[C@@H]2[C@H](C(=O)[O-])[C@@H]3CC[C@H]2C3)cc1	ZINC000015746571	182015013	/nfs/dbraw/zinc/01/50/13/182015013.db2.gz	CXMVNZTYOLHDOJ-RFQIPJPRSA-N	-2	0	317.341	1.748	1	0		DDAFRL
Nc1cc(C(=O)c2ccc(C(=O)[O-])c(N)c2)ccc1C(=O)[O-]	ZINC000000191133	180720636	/nfs/dbraw/zinc/72/06/36/180720636.db2.gz	LRWPNVSUTQRNQI-UHFFFAOYSA-N	-2	0	300.270	1.478	1	0		DDAFRL
O=C([O-])c1ccc(CNC(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])cc1	ZINC000003983182	304243498	/nfs/dbraw/zinc/24/34/98/304243498.db2.gz	CXMVNZTYOLHDOJ-DGAVXFQQSA-N	-2	0	317.341	1.748	1	0		DDAFRL
O=C([O-])c1ccc(CNC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])cc1	ZINC000015746573	182014976	/nfs/dbraw/zinc/01/49/76/182014976.db2.gz	CXMVNZTYOLHDOJ-CRWXNKLISA-N	-2	0	317.341	1.748	1	0		DDAFRL
CC(C)C[C@H](NC(=O)N[C@@H](C(=O)[O-])c1cccc(O)c1)C(=O)[O-]	ZINC000045367384	183501447	/nfs/dbraw/zinc/50/14/47/183501447.db2.gz	FBWCLPCRWPTHLF-NWDGAFQWSA-N	-2	0	324.333	1.316	1	0		DDAFRL
Nc1nc(-n2ccc(P(=O)([O-])[O-])c2)c(-c2ccccc2)s1	ZINC000066104729	184389958	/nfs/dbraw/zinc/38/99/58/184389958.db2.gz	BYGNYOZGFZIPPR-UHFFFAOYSA-N	-2	0	321.298	1.986	1	0		DDAFRL
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](C(=O)[O-])C(C)C)cc1	ZINC000001655047	180884705	/nfs/dbraw/zinc/88/47/05/180884705.db2.gz	GJWUVSCQOVQPQW-NSHDSACASA-N	-2	0	314.363	1.092	1	0		DDAFRL
Nc1nc(-c2ccc(P(=O)([O-])[O-])o2)c(CC2CC2)s1	ZINC000066113405	184390545	/nfs/dbraw/zinc/39/05/45/184390545.db2.gz	POWXBKKGFQURRD-UHFFFAOYSA-N	-2	0	300.276	1.741	1	0		DDAFRL
COc1cc2oc(C)c(C(=O)[O-])c2cc1OS(=O)(=O)[O-]	ZINC000042922266	183318160	/nfs/dbraw/zinc/31/81/60/183318160.db2.gz	DFAYEVKEZYGYNN-UHFFFAOYSA-N	-2	0	302.260	1.630	1	0		DDAFRL
[NH3+][C@H](Cc1cc(Cl)c(C(=O)[O-])cc1CCC(=O)[O-])C(=O)[O-]	ZINC000072124755	191041326	/nfs/dbraw/zinc/04/13/26/191041326.db2.gz	YKFUCGDAIVOHQX-SNVBAGLBSA-N	-2	0	315.709	1.010	1	0		DDAFRL
O=C([O-])c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])cc1	ZINC000004671369	304247669	/nfs/dbraw/zinc/24/76/69/304247669.db2.gz	MUEOWMYPHOFAMJ-KXNHARMFSA-N	-2	0	305.286	1.202	1	0		DDAFRL
COCCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000040785937	183133560	/nfs/dbraw/zinc/13/35/60/183133560.db2.gz	DXXOLEGNWBIWSI-VMPITWQZSA-N	-3	0	304.172	1.586	1	0		DDAFRL
COc1cc(/C=C/[C@](CC(=O)[O-])(OC)C(=O)[O-])ccc1C(=O)[O-]	ZINC000014690644	560224433	/nfs/dbraw/zinc/22/44/33/560224433.db2.gz	SMWPODZFOYKZAS-LLYBFZRZSA-N	-3	0	324.285	1.351	1	0	biogenic,in-vitro	DDAFRL
C[C@H](C[C@H](C)C(=O)[O-])C(=O)N1c2ccccc2C[C@@H]1C(=O)[O-]	ZINC000006036766	181306907	/nfs/dbraw/zinc/30/69/07/181306907.db2.gz	QYGJWRUSSRDNLQ-GBIKHYSHSA-N	-2	0	305.330	1.776	1	0		DDAFRL
COc1cc2c(cc1OS(=O)(=O)[O-])oc(C)c2C(=O)[O-]	ZINC000042922109	183318039	/nfs/dbraw/zinc/31/80/39/183318039.db2.gz	RRFCXURJRIULEB-UHFFFAOYSA-N	-2	0	302.260	1.630	1	0		DDAFRL
O=C([O-])c1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)cc1	ZINC000169354605	304248058	/nfs/dbraw/zinc/24/80/58/304248058.db2.gz	MUEOWMYPHOFAMJ-QCNOEVLYSA-N	-2	0	305.286	1.202	1	0		DDAFRL
O=C([O-])c1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000005091426	304270710	/nfs/dbraw/zinc/27/07/10/304270710.db2.gz	NUEZXFVDIOSLKS-PSJXJDHFSA-N	-2	0	301.298	1.846	1	0		DDAFRL
O=C([O-])[C@](Cl)(Cc1cnc2ccccn12)[P@](=O)([O-])O	ZINC000072118243	191039327	/nfs/dbraw/zinc/03/93/27/191039327.db2.gz	PMNHLHHRLSBUCE-JTQLQIEISA-N	-2	0	304.626	1.074	1	0		DDAFRL
O=C([O-])CCn1c2ccc(O)cc2c2c1ccc1c2C(=O)NC1=O	ZINC000040421431	183064672	/nfs/dbraw/zinc/06/46/72/183064672.db2.gz	FLXRKROAYLDNNO-UHFFFAOYSA-N	-2	0	324.292	1.858	1	0		DDAFRL
O=C([O-])C(=O)c1c([O-])c(=O)[nH]c2cc(Cl)cc(Cl)c21	ZINC000027556240	182477668	/nfs/dbraw/zinc/47/76/68/182477668.db2.gz	IBLMCSYKDFJKSX-UHFFFAOYSA-N	-2	0	302.069	1.808	1	0		DDAFRL
O=C([O-])c1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	ZINC000004671353	181134659	/nfs/dbraw/zinc/13/46/59/181134659.db2.gz	MNYVHCVBIOFJSG-KXNHARMFSA-N	-2	0	305.286	1.202	1	0		DDAFRL
O=C([O-])c1ccccc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000005091423	181202230	/nfs/dbraw/zinc/20/22/30/181202230.db2.gz	NUEZXFVDIOSLKS-DTVLGXAZSA-N	-2	0	301.298	1.846	1	0		DDAFRL
CC(C)[C@H](NC(=O)[C@H]1SC(C)(C)S[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000066079364	184387580	/nfs/dbraw/zinc/38/75/80/184387580.db2.gz	OTRIHXFZVAYUSY-BIIVOSGPSA-N	-2	0	321.420	1.250	1	0		DDAFRL
O=C([O-])[C@@](Cl)(Cc1cnc2ccccn12)[P@](=O)([O-])O	ZINC000072118244	191038664	/nfs/dbraw/zinc/03/86/64/191038664.db2.gz	PMNHLHHRLSBUCE-SNVBAGLBSA-N	-2	0	304.626	1.074	1	0		DDAFRL
C[C@@H](C[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C(=O)[O-])C(=O)[O-]	ZINC000006020945	181306089	/nfs/dbraw/zinc/30/60/89/181306089.db2.gz	QYGJWRUSSRDNLQ-OUJBWJOFSA-N	-2	0	305.330	1.776	1	0		DDAFRL
C[C@@H](CCOc1ccc(C(=O)NCCC(=O)[O-])cc1)C(=O)[O-]	ZINC000006487153	181344736	/nfs/dbraw/zinc/34/47/36/181344736.db2.gz	AQYVBRADYQRCEE-JTQLQIEISA-N	-2	0	309.318	1.381	1	0		DDAFRL
CC(C)[C@H](NC(=O)[C@H]1SC(C)(C)S[C@@H]1C(=O)[O-])C(=O)[O-]	ZINC000066079368	184387421	/nfs/dbraw/zinc/38/74/21/184387421.db2.gz	OTRIHXFZVAYUSY-FXQIFTODSA-N	-2	0	321.420	1.250	1	0		DDAFRL
COc1ccc2c(c1OCC(=O)[O-])C(=O)[C@H](CCC(=O)[O-])CC2	ZINC000005812975	181285818	/nfs/dbraw/zinc/28/58/18/181285818.db2.gz	PMCYQKDNKWCWAV-JTQLQIEISA-N	-2	0	322.313	1.769	1	0		DDAFRL
O=C([O-])C(=O)Nc1cc(NC(=O)C(=O)[O-])c(Cl)cc1Cl	ZINC000039333571	183017307	/nfs/dbraw/zinc/01/73/07/183017307.db2.gz	WWNWGIHFBHDHGR-UHFFFAOYSA-N	-2	0	321.072	1.040	1	0		DDAFRL
[NH3+][C@@H](Cc1cc(Cl)c(C(=O)[O-])cc1CCC(=O)[O-])C(=O)[O-]	ZINC000072124754	191042354	/nfs/dbraw/zinc/04/23/54/191042354.db2.gz	YKFUCGDAIVOHQX-JTQLQIEISA-N	-2	0	315.709	1.010	1	0		DDAFRL
CC(C)[C@H](NC(=O)[C@@H]1SC(C)(C)S[C@@H]1C(=O)[O-])C(=O)[O-]	ZINC000066079370	184387758	/nfs/dbraw/zinc/38/77/58/184387758.db2.gz	OTRIHXFZVAYUSY-RNJXMRFFSA-N	-2	0	321.420	1.250	1	0		DDAFRL
O=C([O-])CSc1nc(=O)[n-]c(SCc2ccccc2)n1	ZINC000072123436	191041203	/nfs/dbraw/zinc/04/12/03/191041203.db2.gz	WLBBQRPTWJEVIZ-UHFFFAOYSA-N	-2	0	309.372	1.634	1	0		DDAFRL
CC(C)=CCC[N@H+](C)CCO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000006363175	181334293	/nfs/dbraw/zinc/33/42/93/181334293.db2.gz	UWHNDWYDKGVRGE-UHFFFAOYSA-N	-2	0	317.215	1.501	1	0	in-vivo	DDAFRL
CSCCC[C@H](NC(=O)N[C@@H](CC(C)C)C(=O)[O-])C(=O)[O-]	ZINC000045347437	183499461	/nfs/dbraw/zinc/49/94/61/183499461.db2.gz	YTCZLXKHXHDWEX-UWVGGRQHSA-N	-2	0	320.411	1.381	1	0		DDAFRL
Cc1nc(NC(=O)c2ccccc2)c(C(=O)[O-])c(C(=O)[O-])c1O	ZINC000103242016	185440345	/nfs/dbraw/zinc/44/03/45/185440345.db2.gz	XSMLYQXUYICKBI-UHFFFAOYSA-N	-2	0	316.269	1.744	1	0		DDAFRL
COc1ccc2ccccc2c1C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000028381054	182522541	/nfs/dbraw/zinc/52/25/41/182522541.db2.gz	UKXIBFDCQYTXSH-LLVKDONJSA-N	-2	0	317.297	1.506	1	0		DDAFRL
O=C([O-])c1ccccc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	ZINC000004671354	181134647	/nfs/dbraw/zinc/13/46/47/181134647.db2.gz	MNYVHCVBIOFJSG-RHYQMDGZSA-N	-2	0	305.286	1.202	1	0		DDAFRL
O=C([O-])c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])cc1	ZINC000004671370	181134824	/nfs/dbraw/zinc/13/48/24/181134824.db2.gz	MUEOWMYPHOFAMJ-RHYQMDGZSA-N	-2	0	305.286	1.202	1	0		DDAFRL
O=C([O-])c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)cc1	ZINC000005633850	304247851	/nfs/dbraw/zinc/24/78/51/304247851.db2.gz	MUEOWMYPHOFAMJ-USZNOCQGSA-N	-2	0	305.286	1.202	1	0		DDAFRL