smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)[N-][C@@H](C(=O)[O-])c1ccccc1	ZINC000263569257	531146237	/nfs/dbraw/zinc/14/62/37/531146237.db2.gz	ZEIIFBCAWNPGKF-CMPLNLGQSA-N	-2	0	383.344	1.616	10	0		GDAERL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S	ZINC000027533798	530588789	/nfs/dbraw/zinc/58/87/89/530588789.db2.gz	FVQICWHVDDWZFH-CMWXKVOJSA-N	-2	0	377.403	1.692	10	0		GDAERL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])CC1	ZINC000247449259	570999673	/nfs/dbraw/zinc/99/96/73/570999673.db2.gz	ZFWZPTMRGDPRCY-YHUYYLMFSA-N	-2	0	394.468	1.439	10	0		GDAERL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N1CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])CC1	ZINC000005897708	204156183	/nfs/dbraw/zinc/15/61/83/204156183.db2.gz	ZFWZPTMRGDPRCY-FPCVCCKLSA-N	-2	0	394.468	1.439	10	0		GDAERL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])CC1	ZINC000005897745	204155402	/nfs/dbraw/zinc/15/54/02/204155402.db2.gz	ZFWZPTMRGDPRCY-SYMSYNOKSA-N	-2	0	394.468	1.439	10	0		GDAERL
O=C([O-])c1cc(S(=O)(=O)[N-]CCc2sccc2Br)on1	ZINC000713045839	977628925	/nfs/dbraw/zinc/62/89/25/977628925.db2.gz	PSXZUQSPJBVYCA-UHFFFAOYSA-N	-2	0	381.229	1.718	10	0		GDAERL
O=P([O-])([O-])O[C@H]([C@H](Cn1cncn1)c1ccc(F)cc1F)n1cncn1	ZINC000072194420	205319203	/nfs/dbraw/zinc/31/92/03/205319203.db2.gz	PNMUSHBRCLLUDK-DGCLKSJQSA-N	-2	0	386.255	1.240	10	0		GDAERL
CO[C@](C)(C[N-]S(=O)(=O)c1cc(C(=O)[O-])no1)COCc1ccccc1	ZINC000702822259	977127525	/nfs/dbraw/zinc/12/75/25/977127525.db2.gz	ROIQXHNHWWFKAR-MRXNPFEDSA-N	-2	0	384.410	1.273	10	0		GDAERL
O=C([O-])c1ccc(OCCOc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000003010225	570326119	/nfs/dbraw/zinc/32/61/19/570326119.db2.gz	VIFQZXOJMIJMFJ-UHFFFAOYSA-N	-4	0	390.300	1.937	10	0		GDAERL
O=c1[nH]c(-c2ccccc2S(=O)(=O)[O-])c(-c2ccccc2S(=O)(=O)[O-])[nH]1	ZINC000038605092	207377767	/nfs/dbraw/zinc/37/77/67/207377767.db2.gz	YKJKJOFNGXVNTQ-UHFFFAOYSA-N	-2	0	396.402	1.530	10	0		GDAERL
O=S(=O)([O-])Oc1cc(/C=C/c2ccc(O)cc2)cc(OS(=O)(=O)[O-])c1	ZINC000022066291	207246384	/nfs/dbraw/zinc/24/63/84/207246384.db2.gz	AUJFEUYHBMJMOQ-OWOJBTEDSA-N	-2	0	388.375	1.926	10	0	endogenous,in-man	GDAERL
Cc1ccc(C(=O)O[C@@](C(=O)[O-])(C(=O)c2ccc(C)cc2)[C@@H](O)C(=O)[O-])cc1	ZINC000071621432	206281676	/nfs/dbraw/zinc/28/16/76/206281676.db2.gz	JQPIFDQVAKKOKQ-JXFKEZNVSA-N	-2	0	386.356	1.612	10	0		GDAERL
CO[C@@](C)(CNS(=O)(=O)c1n[nH]cc1C(=O)[O-])COCc1ccccc1	ZINC000656718896	975671884	/nfs/dbraw/zinc/67/18/84/975671884.db2.gz	WEVZSARVPDHLJZ-INIZCTEOSA-N	-2	0	383.426	1.008	10	0		GDAERL
CCOC(=O)C[C@H](C(F)(F)F)S(=O)(=O)[N-][C@@H](C(=O)[O-])c1ccccc1	ZINC000263569260	531146334	/nfs/dbraw/zinc/14/63/34/531146334.db2.gz	ZEIIFBCAWNPGKF-ZYHUDNBSSA-N	-2	0	383.344	1.616	10	0		GDAERL
CC(C)(C)O[C@H](c1ccccc1Br)[C@H](NC(=O)C(=O)[O-])C(=O)[O-]	ZINC000090677984	208114489	/nfs/dbraw/zinc/11/44/89/208114489.db2.gz	QIRXKAGQLRFXOA-WDEREUQCSA-N	-2	0	388.214	1.959	10	0		GDAERL
CC(C)(C)O[C@H](c1ccccc1Br)[C@@H](NC(=O)C(=O)[O-])C(=O)[O-]	ZINC000090677989	211187105	/nfs/dbraw/zinc/18/71/05/211187105.db2.gz	QIRXKAGQLRFXOA-GHMZBOCLSA-N	-2	0	388.214	1.959	10	0		GDAERL
CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263379621	645151650	/nfs/dbraw/zinc/15/16/50/645151650.db2.gz	BJIFKJUGLYWBQP-PRJMDXOYSA-N	-2	0	378.269	1.411	10	0		GDAERL
Cc1ccc(C(=O)O[C@](C(=O)[O-])(C(=O)c2ccc(C)cc2)[C@H](O)C(=O)[O-])cc1	ZINC000071621425	209217026	/nfs/dbraw/zinc/21/70/26/209217026.db2.gz	JQPIFDQVAKKOKQ-OXQOHEQNSA-N	-2	0	386.356	1.612	10	0		GDAERL
CCOP(=O)([O-])C(C(=O)[O-])(P(=O)([O-])OCC)[P@](=O)([O-])OCC	ZINC000014989415	210141780	/nfs/dbraw/zinc/14/17/80/210141780.db2.gz	KOVDMZHKJANDKR-UHFFFAOYSA-N	-4	0	384.151	1.391	10	0		GDAERL
O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)S(=O)(=O)[O-]	ZINC000169722862	209184598	/nfs/dbraw/zinc/18/45/98/209184598.db2.gz	BUIGLPNXWMXPGK-INIZCTEOSA-N	-2	0	391.401	1.866	10	0		GDAERL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	ZINC000247449254	570999451	/nfs/dbraw/zinc/99/94/51/570999451.db2.gz	ZFWZPTMRGDPRCY-QKPAOTATSA-N	-2	0	394.468	1.439	10	0		GDAERL
CO[C@](C)(CNS(=O)(=O)c1n[nH]cc1C(=O)[O-])COCc1ccccc1	ZINC000656718897	975671788	/nfs/dbraw/zinc/67/17/88/975671788.db2.gz	WEVZSARVPDHLJZ-MRXNPFEDSA-N	-2	0	383.426	1.008	10	0		GDAERL
CC1(CCNS(=O)(=O)c2cc(C(=O)[O-])oc2Br)OCCO1	ZINC000716055925	977805724	/nfs/dbraw/zinc/80/57/24/977805724.db2.gz	WHZPVECLGPMDKD-UHFFFAOYSA-N	-2	0	384.204	1.172	10	0		GDAERL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S	ZINC000027533800	530588867	/nfs/dbraw/zinc/58/88/67/530588867.db2.gz	FVQICWHVDDWZFH-ZFZMKPAXSA-N	-2	0	377.403	1.692	10	0		GDAERL
CC(C)(C)O[C@@H](c1ccccc1Br)[C@H](NC(=O)C(=O)[O-])C(=O)[O-]	ZINC000090677981	530809650	/nfs/dbraw/zinc/80/96/50/530809650.db2.gz	QIRXKAGQLRFXOA-QWRGUYRKSA-N	-2	0	388.214	1.959	10	0		GDAERL
CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)S(=O)(=O)[N-]C=N2	ZINC000015682368	221341110	/nfs/dbraw/zinc/34/11/10/221341110.db2.gz	MMFRDJKMGUTKLX-UHFFFAOYSA-N	-2	0	381.435	1.838	10	0		GDAERL
O=C([O-])[C@H]1CCCC[C@H]1C(=O)N1CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])CC1	ZINC000005897628	570460698	/nfs/dbraw/zinc/46/06/98/570460698.db2.gz	ZFWZPTMRGDPRCY-WCVJEAGWSA-N	-2	0	394.468	1.439	10	0		GDAERL
CC(C)(C)O[C@@H](c1ccccc1Br)[C@@H](NC(=O)C(=O)[O-])C(=O)[O-]	ZINC000090677988	530809604	/nfs/dbraw/zinc/80/96/04/530809604.db2.gz	QIRXKAGQLRFXOA-MNOVXSKESA-N	-2	0	388.214	1.959	10	0		GDAERL
O=C([O-])[C@H]1CCCC[C@H]1C(=O)N1CCN(C(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])CC1	ZINC000005897664	570460579	/nfs/dbraw/zinc/46/05/79/570460579.db2.gz	ZFWZPTMRGDPRCY-FZKCQIBNSA-N	-2	0	394.468	1.439	10	0		GDAERL
CO[C@@](C)(C[N-]S(=O)(=O)c1cc(C(=O)[O-])no1)COCc1ccccc1	ZINC000702822250	977127356	/nfs/dbraw/zinc/12/73/56/977127356.db2.gz	ROIQXHNHWWFKAR-INIZCTEOSA-N	-2	0	384.410	1.273	10	0		GDAERL
O=C([O-])CNC(=O)c1ncc2cc(S(=O)(=O)c3ccccc3)ccc2c1[O-]	ZINC000036408874	212159750	/nfs/dbraw/zinc/15/97/50/212159750.db2.gz	ZDNBMABHRMYIGL-UHFFFAOYSA-N	-2	0	386.385	1.588	10	0		GDAERL
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000064219320	222071118	/nfs/dbraw/zinc/07/11/18/222071118.db2.gz	SJXKJZOUFXLJMV-NOLJZWGESA-N	-2	0	394.424	1.762	10	0		GDAERL
Cc1c(C)c2ccc(OCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2oc1=O	ZINC000098038073	222453193	/nfs/dbraw/zinc/45/31/93/222453193.db2.gz	YMXKOWRFMPMQQY-CYBMUJFWSA-N	-2	0	377.349	1.223	10	0		GDAERL
O=C(c1ccc(F)c(S(=O)(=O)[O-])c1)c1ccc(F)c(S(=O)(=O)[O-])c1	ZINC000098210829	530822994	/nfs/dbraw/zinc/82/29/94/530822994.db2.gz	UXCCPVBMHBSZHM-UHFFFAOYSA-N	-2	0	378.330	1.689	10	0		GDAERL
CSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000004899818	571005093	/nfs/dbraw/zinc/00/50/93/571005093.db2.gz	FYSQBJYJNOXEDS-STQMWFEESA-N	-2	0	398.437	1.079	10	0		GDAERL
CC(C)[C@H](NS(=O)(=O)c1cc2cccc3c2c(c1)C(=O)NC3=O)C(=O)[O-]	ZINC000041124623	212119516	/nfs/dbraw/zinc/11/95/16/212119516.db2.gz	FIEJYCCTBYPONR-AWEZNQCLSA-N	-2	0	376.390	1.111	10	0		GDAERL
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000004899819	220785730	/nfs/dbraw/zinc/78/57/30/220785730.db2.gz	SSWIFDOBCUFRQQ-GJZGRUSLSA-N	-2	0	394.424	1.762	10	0		GDAERL