smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1	ZINC000006364086	557700332	/nfs/dbraw/zinc/70/03/32/557700332.db2.gz	AMWAPUXQILPOGX-RGEXLXHISA-N	0	0	404.539	3.729	10	10		HHCERN
CN(C)c1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)cc1	ZINC000015779128	569001656	/nfs/dbraw/zinc/00/16/56/569001656.db2.gz	ILOUKTVOBWQAFX-UHFFFAOYSA-N	0	0	403.486	3.573	10	10		HHCERN
COc1ccc(N2CCN(C(=O)c3cnc(SC)nc3-c3ccccc3)CC2)cc1	ZINC000006900294	536690012	/nfs/dbraw/zinc/69/00/12/536690012.db2.gz	CKNPZRZYKBUJJD-UHFFFAOYSA-N	0	0	420.538	3.837	10	10		HHCERN
CCOC(=O)N1Cc2c([nH]c(=O)nc2C(F)(F)F)C(=Cc2ccc(N(C)C)cc2)C1	ZINC000043464097	520972805	/nfs/dbraw/zinc/97/28/05/520972805.db2.gz	RREHSPCBJSIUAF-UKTHLTGXSA-N	0	0	422.407	3.780	10	10		HHCERN
COc1cc(N2CCCCC2)ccc1/C=C1\NC(=O)N(Cc2ccccc2F)C1=O	ZINC000033671036	536827526	/nfs/dbraw/zinc/82/75/26/536827526.db2.gz	IAHJMAKAEYCANP-MOSHPQCFSA-N	0	0	409.461	3.918	10	10		HHCERN
COCOc1cc2c(c(OCOC)c1/C=C/CCl)C(=O)c1ccccc1C2=O	ZINC000006180263	557693050	/nfs/dbraw/zinc/69/30/50/557693050.db2.gz	APPAPBIGXHHQGU-VMPITWQZSA-N	0	0	402.830	3.679	10	10		HHCERN
CC(=O)Oc1c2c3cc(O)c(O)cc3oc2c(O)c(-c2ccc(O)cc2)c1OC(C)=O	ZINC000014645688	291247452	/nfs/dbraw/zinc/24/74/52/291247452.db2.gz	YJCDGKMVAYETOP-UHFFFAOYSA-N	0	0	424.361	3.926	10	10	endogenous,in-man	HHCERN
CC(=O)O[C@H](CCc1ccc(O)cc1)C[C@@H](CCc1ccc(O)c(O)c1)OC(C)=O	ZINC000072181388	291247377	/nfs/dbraw/zinc/24/73/77/291247377.db2.gz	PBCHINDGXDDCEA-NHCUHLMSSA-N	0	0	416.470	3.622	10	10		HHCERN
O=C1N=C(Nc2ccccc2)SC1=C1C(=O)Nc2ccc(Br)cc21	ZINC000034222209	560590007	/nfs/dbraw/zinc/59/00/07/560590007.db2.gz	QLVRIMDYJVKEHQ-BUHFOSPRSA-N	0	0	400.257	3.854	10	10		HHCERN
CC(C)(O)CCc1c(O)c(O)cc2oc3cc4c(c(O)c3c(=O)c21)CCC(C)(C)O4	ZINC000096023883	559089709	/nfs/dbraw/zinc/08/97/09/559089709.db2.gz	ODPJZFJTDFGSOM-UHFFFAOYSA-N	0	0	414.454	3.870	10	10		HHCERN
CN1c2ccccc2SC1=Cc1cc[n+](CCCS(=O)(=O)[O-])c2ccccc12	ZINC000005881509	132308299	/nfs/dbraw/zinc/30/82/99/132308299.db2.gz	RFQFRZFSCRRWKL-UHFFFAOYSA-O	0	0	413.544	3.878	10	10		HHCERN
CCN(CC)c1ccc(/C=c2/sc3nc(-c4ccccc4Cl)nn3c2=O)cc1	ZINC000048513238	558845635	/nfs/dbraw/zinc/84/56/35/558845635.db2.gz	RMWQTMFDFJYMBZ-QGOAFFKASA-N	0	0	410.930	3.865	10	10		HHCERN
COc1ccc(CCN2C(=O)c3ccc(Oc4ccc(N)cc4)cc3C2=O)cc1OC	ZINC000070451370	558892105	/nfs/dbraw/zinc/89/21/05/558892105.db2.gz	MUPGXMMINTUIJB-UHFFFAOYSA-N	0	0	418.449	3.917	10	10		HHCERN
CCN(CC)c1ccc(/C=C2/N=C(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)OC2=O)cc1	ZINC000003100973	568855324	/nfs/dbraw/zinc/85/53/24/568855324.db2.gz	FOPPUNPQXOGMRK-GIJQJNRQSA-N	0	0	410.386	3.694	10	10		HHCERN