smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C(=O)/C=C\c2ccc([O-])c([N+](=O)[O-])c2)ccc1OCC(=O)[O-]	ZINC000096792857	963909006	/nfs/dbraw/zinc/90/90/06/963909006.db2.gz	IYPXEVZSUSSCRO-DJWKRKHSSA-N	-2	0	373.317	2.669	50	30		FFEARL
N#Cc1ccccc1-c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)o1	ZINC000009234770	204359088	/nfs/dbraw/zinc/35/90/88/204359088.db2.gz	QUFBCEBHGUHEIM-SOFGYWHQSA-N	-2	0	350.290	2.686	50	30		FFEARL
Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(C(=O)[O-])cc3)c2)c1	ZINC000014242683	506981695	/nfs/dbraw/zinc/98/16/95/506981695.db2.gz	QGBZRHDDOKSVNH-UHFFFAOYSA-N	-2	0	374.352	2.652	50	30		FFEARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)c(C#N)c1	ZINC000010514858	206279455	/nfs/dbraw/zinc/27/94/55/206279455.db2.gz	CHMJTFJEZAJCBC-UHFFFAOYSA-N	-2	0	366.782	2.719	50	30		FFEARL
O=C([O-])COc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1	ZINC000001478050	204009532	/nfs/dbraw/zinc/00/95/32/204009532.db2.gz	HLOSHADYHWSPDM-VCHYOVAHSA-N	-2	0	354.391	2.953	50	30		FFEARL
C[C@H](C[N-]C(=O)C(F)(F)C(F)(F)F)[N-]C(=O)C(F)(F)C(F)(F)F	ZINC000068572249	845524676	/nfs/dbraw/zinc/52/46/76/845524676.db2.gz	PWNFPORUSSGBMA-GSVOUGTGSA-N	-2	0	366.155	2.843	50	30		FFEARL
CCCC[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)[O-]	ZINC000098001348	209202139	/nfs/dbraw/zinc/20/21/39/209202139.db2.gz	SYCCWKIXSQFYSK-RXMQYKEDSA-N	-2	0	359.213	2.917	50	30		FFEARL
C=CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1OCC	ZINC000009010303	506677079	/nfs/dbraw/zinc/67/70/79/506677079.db2.gz	HJFDKIOPNZUXGY-VURMDHGXSA-N	-2	0	359.338	2.518	50	30		FFEARL
N#Cc1c(=O)[n-]c(SCc2cccc(C(=O)[O-])c2)nc1-c1ccco1	ZINC000021660128	507263174	/nfs/dbraw/zinc/26/31/74/507263174.db2.gz	FURQWAPWSOKFNL-UHFFFAOYSA-N	-2	0	353.359	2.892	50	30		FFEARL
N#Cc1ccccc1-c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)o1	ZINC000009010337	207255493	/nfs/dbraw/zinc/25/54/93/207255493.db2.gz	QUFBCEBHGUHEIM-VURMDHGXSA-N	-2	0	350.290	2.686	50	30		FFEARL
CC(C)Oc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C#N)c1	ZINC000075109652	508083935	/nfs/dbraw/zinc/08/39/35/508083935.db2.gz	LMEFRFDAZNEICP-UHFFFAOYSA-N	-2	0	360.391	2.844	50	30		FFEARL
N#Cc1c(=O)[n-]c(SCc2ccc(C(=O)[O-])cc2)nc1-c1ccco1	ZINC000031773914	507821651	/nfs/dbraw/zinc/82/16/51/507821651.db2.gz	XIYVSMYOKMXTNW-UHFFFAOYSA-N	-2	0	353.359	2.892	50	30		FFEARL
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCCCC(=O)[O-]	ZINC000034569712	506367732	/nfs/dbraw/zinc/36/77/32/506367732.db2.gz	PDHAIWOFMLXREX-UHFFFAOYSA-N	-2	0	359.423	2.851	50	30		FFEARL
CCCCCCCCCCCCNC(=O)C[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000100969996	222258907	/nfs/dbraw/zinc/25/89/07/222258907.db2.gz	ABGBGJXCHTWNJK-GOSISDBHSA-N	-2	0	359.463	2.704	50	30		FFEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(F)cc1	ZINC000102529930	222298369	/nfs/dbraw/zinc/29/83/69/222298369.db2.gz	QWQMQFVFVHVSAM-HVESIFNPSA-N	-2	0	369.348	2.722	50	30		FFEARL
O=C([O-])CN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Cl)cc1	ZINC000102625349	222302529	/nfs/dbraw/zinc/30/25/29/222302529.db2.gz	FSNZUSSMKWLTNT-UYTDBDHRSA-N	-2	0	371.776	2.846	50	30		FFEARL
COc1ccc(/C=C/C(=O)c2ccccc2C(=O)[O-])c(C(=O)[O-])c1OC	ZINC000005916569	206199498	/nfs/dbraw/zinc/19/94/98/206199498.db2.gz	JRBWIIFTBRVKCW-VQHVLOKHSA-N	-2	0	356.330	2.996	50	30	biogenic	FFEARL
C[C@@H](C[N-]C(=O)C(F)(F)C(F)(F)F)[N-]C(=O)C(F)(F)C(F)(F)F	ZINC000068572247	845524518	/nfs/dbraw/zinc/52/45/18/845524518.db2.gz	PWNFPORUSSGBMA-VKHMYHEASA-N	-2	0	366.155	2.843	50	30		FFEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccccc1	ZINC000006446703	206202235	/nfs/dbraw/zinc/20/22/35/206202235.db2.gz	RCIQQIFYMFSYNT-HVESIFNPSA-N	-2	0	351.358	2.583	50	30		FFEARL
O=C([O-])COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c([O-])c1	ZINC000008048259	527617726	/nfs/dbraw/zinc/61/77/26/527617726.db2.gz	BQGUAESNXOSEPE-ORCRQEGFSA-N	-2	0	356.330	2.523	50	30		FFEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccccc1	ZINC000006446688	206202745	/nfs/dbraw/zinc/20/27/45/206202745.db2.gz	RCIQQIFYMFSYNT-GROYHEBESA-N	-2	0	351.358	2.583	50	30		FFEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(F)cc1	ZINC000102529936	508277038	/nfs/dbraw/zinc/27/70/38/508277038.db2.gz	QWQMQFVFVHVSAM-GROYHEBESA-N	-2	0	369.348	2.722	50	30		FFEARL
CCCCc1n[n-]c(=S)n1N=Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000005850374	207119756	/nfs/dbraw/zinc/11/97/56/207119756.db2.gz	RKHUNNDNDCWMBO-OVCLIPMQSA-N	-2	0	351.388	2.788	50	30		FFEARL
CCCOc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C#N)c1	ZINC000079061838	507929401	/nfs/dbraw/zinc/92/94/01/507929401.db2.gz	WLTRWYJQFNTCIV-UHFFFAOYSA-N	-2	0	360.391	2.846	50	30		FFEARL
COc1cc(C(=O)/C=C/c2ccc([O-])c([N+](=O)[O-])c2)ccc1OCC(=O)[O-]	ZINC000013350770	522048647	/nfs/dbraw/zinc/04/86/47/522048647.db2.gz	IYPXEVZSUSSCRO-GORDUTHDSA-N	-2	0	373.317	2.669	50	30		FFEARL
O=C1[N-]N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C1\[N-]c2ccccc2C1=O	ZINC000100164461	222238551	/nfs/dbraw/zinc/23/85/51/222238551.db2.gz	DKPLKYYSZIMXOP-YPKPFQOOSA-N	-2	0	374.183	2.934	50	30	biogenic	FFEARL
CCCCCCCCCCCCNC(=O)C[C@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000100969993	210104483	/nfs/dbraw/zinc/10/44/83/210104483.db2.gz	ABGBGJXCHTWNJK-SFHVURJKSA-N	-2	0	359.463	2.704	50	30		FFEARL
CCCC[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)[O-]	ZINC000098001347	222219815	/nfs/dbraw/zinc/21/98/15/222219815.db2.gz	SYCCWKIXSQFYSK-YFKPBYRVSA-N	-2	0	359.213	2.917	50	30		FFEARL
Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3C(=O)[O-])c2)c1	ZINC000014139662	220109456	/nfs/dbraw/zinc/10/94/56/220109456.db2.gz	QLPJTDWFTXUYJT-UHFFFAOYSA-N	-2	0	374.352	2.652	50	30		FFEARL
COc1ccc(C(=O)/C=C/c2cc(C(=O)[O-])cc3c2OCOC3)c([O-])c1	ZINC000004024744	506354882	/nfs/dbraw/zinc/35/48/82/506354882.db2.gz	NQOMGQFTSYCBDO-GORDUTHDSA-N	-2	0	356.330	2.862	50	30	biogenic	FFEARL
O=C([O-])CN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(Cl)cc1	ZINC000102625353	222302971	/nfs/dbraw/zinc/30/29/71/222302971.db2.gz	FSNZUSSMKWLTNT-IBOXJLQUSA-N	-2	0	371.776	2.846	50	30		FFEARL