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=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000004181231	569460673	/nfs/dbraw/zinc/46/06/73/569460673.db2.gz	KQERXUJTVGXOQW-SDQBBNPISA-N	-1	2	437.235	2.927	50	10		IFCALM
O=C([O-])COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(Br)c2)C1=O	ZINC000001186676	132238872	/nfs/dbraw/zinc/23/88/72/132238872.db2.gz	SLRJHCVZMSQUIF-RIYZIHGNSA-N	-1	2	445.225	2.579	50	10		IFCALM
O=C([O-])COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	ZINC000002313633	132251822	/nfs/dbraw/zinc/25/18/22/132251822.db2.gz	PCJZHNIDXRTZDC-RIYZIHGNSA-N	-1	2	434.326	2.835	50	10		IFCALM
CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)C1=O	ZINC000009731078	132327977	/nfs/dbraw/zinc/32/79/77/132327977.db2.gz	NJHINKJXLCCGNM-XDUBLRSXSA-N	-1	2	438.436	2.776	50	10		IFCALM
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000002891926	535658608	/nfs/dbraw/zinc/65/86/08/535658608.db2.gz	ALKQRNANASUZHA-LUYJPIOASA-N	-1	2	438.436	2.912	50	10		IFCALM
C[C@@H](C(=O)[O-])n1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21	ZINC000009265058	132311869	/nfs/dbraw/zinc/31/18/69/132311869.db2.gz	MIUIHIJHJYTOCF-WIJRQFRKSA-N	-1	2	447.403	2.682	50	10		IFCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000033455822	557399214	/nfs/dbraw/zinc/39/92/14/557399214.db2.gz	XSHMOFIMVIXOGV-ZSOIEALJSA-N	-1	2	441.352	2.574	50	10		IFCALM
O=C([O-])COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	ZINC000001180346	132238606	/nfs/dbraw/zinc/23/86/06/132238606.db2.gz	TWDQICCURIEFDH-NTEUORMPSA-N	-1	2	445.225	2.579	50	10		IFCALM
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000002902301	535659588	/nfs/dbraw/zinc/65/95/88/535659588.db2.gz	AYBWOJCCHKEQGJ-SWEABUAFSA-N	-1	2	438.436	2.912	50	10		IFCALM
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000009311342	535658424	/nfs/dbraw/zinc/65/84/24/535658424.db2.gz	CMYKHOCDMXTJCK-DHDCSXOGSA-N	-1	2	444.827	2.869	50	10		IFCALM
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000022148024	520628682	/nfs/dbraw/zinc/62/86/82/520628682.db2.gz	CMYKHOCDMXTJCK-OQLLNIDSSA-N	-1	2	444.827	2.869	50	10		IFCALM
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000009891798	569572912	/nfs/dbraw/zinc/57/29/12/569572912.db2.gz	QTYWZYNKKDRRLE-GHXNOFRVSA-N	-1	2	432.186	2.729	50	10		IFCALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000002817319	132257423	/nfs/dbraw/zinc/25/74/23/132257423.db2.gz	LASXPKWCGXMZJI-KNGSKEOJSA-N	-1	2	438.436	2.830	50	10		IFCALM
COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)c1	ZINC000008743544	132292497	/nfs/dbraw/zinc/29/24/97/132292497.db2.gz	SFQGKNGENDEELU-ZROIWOOFSA-N	-1	2	426.381	2.674	50	10		IFCALM
CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)[O-])c3ccccc23)C1=O	ZINC000009934792	132332205	/nfs/dbraw/zinc/33/22/05/132332205.db2.gz	BSZYOWYRODGFJQ-LFIBNONCSA-N	-1	2	433.420	2.791	50	10		IFCALM
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000002948321	535659481	/nfs/dbraw/zinc/65/94/81/535659481.db2.gz	ZUHRVYAWPXDFBD-LICLKQGHSA-N	-1	2	438.436	2.832	50	10		IFCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000023380931	557088698	/nfs/dbraw/zinc/08/86/98/557088698.db2.gz	XMKGQBUAFKGDGV-DHDCSXOGSA-N	-1	2	426.381	2.674	50	10		IFCALM
COc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)[O-]	ZINC000016246764	557471417	/nfs/dbraw/zinc/47/14/17/557471417.db2.gz	GYTRFNFIIOTKBP-VGOFMYFVSA-N	-1	2	441.352	2.574	50	10		IFCALM
O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1	ZINC000002735884	132256711	/nfs/dbraw/zinc/25/67/11/132256711.db2.gz	DKYHGSLCVLAZEH-OVCLIPMQSA-N	-1	2	445.225	2.579	50	10		IFCALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000002774051	132257129	/nfs/dbraw/zinc/25/71/29/132257129.db2.gz	PWNBXGOLJMUHCF-VGOFMYFVSA-N	-1	2	444.827	2.787	50	10		IFCALM
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000009322178	556281026	/nfs/dbraw/zinc/28/10/26/556281026.db2.gz	CTMSPXIBLXUAJL-AUWJEWJLSA-N	-1	2	444.827	2.787	50	10		IFCALM
CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)[O-])c3ccccc23)C1=O	ZINC000009265498	132311926	/nfs/dbraw/zinc/31/19/26/132311926.db2.gz	BSZYOWYRODGFJQ-WJDWOHSUSA-N	-1	2	433.420	2.791	50	10		IFCALM
C[C@H](C(=O)[O-])n1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21	ZINC000009265061	132311852	/nfs/dbraw/zinc/31/18/52/132311852.db2.gz	MIUIHIJHJYTOCF-GGNJANJASA-N	-1	2	447.403	2.682	50	10		IFCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000009601631	132323055	/nfs/dbraw/zinc/32/30/55/132323055.db2.gz	XLPUWJCZPXBZJV-CPNJWEJPSA-N	-1	2	431.404	2.851	50	10		IFCALM
O=C([O-])Cn1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21	ZINC000015013073	556484152	/nfs/dbraw/zinc/48/41/52/556484152.db2.gz	KSNIQYHXSOJHPS-CHHVJCJISA-N	-1	2	433.376	2.961	50	10		IFCALM
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000002902299	535659688	/nfs/dbraw/zinc/65/96/88/535659688.db2.gz	AYBWOJCCHKEQGJ-MPMPPSQCSA-N	-1	2	438.436	2.912	50	10		IFCALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000002817321	132257470	/nfs/dbraw/zinc/25/74/70/132257470.db2.gz	LASXPKWCGXMZJI-DWKHYPNZSA-N	-1	2	438.436	2.830	50	10		IFCALM
CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)C1=O	ZINC000009731080	132328029	/nfs/dbraw/zinc/32/80/29/132328029.db2.gz	NJHINKJXLCCGNM-KWWJGWKXSA-N	-1	2	438.436	2.776	50	10		IFCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000033333778	557118309	/nfs/dbraw/zinc/11/83/09/557118309.db2.gz	XMKGQBUAFKGDGV-OQLLNIDSSA-N	-1	2	426.381	2.674	50	10		IFCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000016226014	557471199	/nfs/dbraw/zinc/47/11/99/557471199.db2.gz	XSHMOFIMVIXOGV-RIYZIHGNSA-N	-1	2	441.352	2.574	50	10		IFCALM
O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	ZINC000002287138	132251228	/nfs/dbraw/zinc/25/12/28/132251228.db2.gz	ZUOUVUCTQPERDE-OVCLIPMQSA-N	-1	2	434.326	2.835	50	10		IFCALM
CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C2=O)c1	ZINC000002726859	132256787	/nfs/dbraw/zinc/25/67/87/132256787.db2.gz	BFSZESKKTBAMMK-OVCLIPMQSA-N	-1	2	444.827	2.869	50	10		IFCALM
CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)C1=O	ZINC000009260100	132311362	/nfs/dbraw/zinc/31/13/62/132311362.db2.gz	NJHINKJXLCCGNM-YYTPVVGHSA-N	-1	2	438.436	2.776	50	10		IFCALM
CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)C1=O	ZINC000009260097	132311393	/nfs/dbraw/zinc/31/13/93/132311393.db2.gz	NJHINKJXLCCGNM-RERGGYADSA-N	-1	2	438.436	2.776	50	10		IFCALM
COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NCCSCc1[nH]c[nH+]c1C	ZINC000009060005	556243579	/nfs/dbraw/zinc/24/35/79/556243579.db2.gz	LIIXTLWPKXXRTL-ZHZULCJRSA-N	-1	2	445.520	2.920	50	10		IFCALM
O=C([O-])COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000001186736	132239029	/nfs/dbraw/zinc/23/90/29/132239029.db2.gz	MAZWVTOALNSXKH-DHDCSXOGSA-N	-1	2	445.225	2.579	50	10		IFCALM
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000002891928	535659458	/nfs/dbraw/zinc/65/94/58/535659458.db2.gz	ALKQRNANASUZHA-DSQDWWTGSA-N	-1	2	438.436	2.912	50	10		IFCALM