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)[C@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	ZINC000004533581	522093115	/nfs/dbraw/zinc/09/31/15/522093115.db2.gz	IWVCMVBTMGNXQD-BHOONSPOSA-N	-2	3	460.439	-1.244	40	30		JAEBHL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000028567519	563069829	/nfs/dbraw/zinc/06/98/29/563069829.db2.gz	SABYITLYKSVAAD-CNEMSGBDSA-N	-2	3	466.432	-1.001	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@@H](O)[C@@H]12	ZINC000035947013	522034016	/nfs/dbraw/zinc/03/40/16/522034016.db2.gz	IWVCMVBTMGNXQD-CSEWRWDKSA-N	-2	3	460.439	-1.244	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3[C@@H](O)[C@@H]12	ZINC000035947015	522033432	/nfs/dbraw/zinc/03/34/32/522033432.db2.gz	IWVCMVBTMGNXQD-DHMWIZGMSA-N	-2	3	460.439	-1.244	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@@H](O)[C@@H]12	ZINC000035947017	522034309	/nfs/dbraw/zinc/03/43/09/522034309.db2.gz	IWVCMVBTMGNXQD-PNBZAKDYSA-N	-2	3	460.439	-1.244	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3[C@@H](O)[C@@H]12	ZINC000036384720	569773907	/nfs/dbraw/zinc/77/39/07/569773907.db2.gz	IWVCMVBTMGNXQD-YRRUKRBYSA-N	-2	3	460.439	-1.244	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000100026355	569751462	/nfs/dbraw/zinc/75/14/62/569751462.db2.gz	JLGOGFIHBRJQHY-PXOLEDIWSA-N	-2	3	460.439	-1.400	40	30	endogenous,world	JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000100303028	569757205	/nfs/dbraw/zinc/75/72/05/569757205.db2.gz	OWFJMIVZYSDULZ-PXOLEDIWSA-N	-2	3	460.439	-1.400	40	30	in-vitro	JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	ZINC000102924266	1067553774	/nfs/dbraw/zinc/55/37/74/1067553774.db2.gz	JLGOGFIHBRJQHY-JGLBSSQGSA-N	-2	3	460.439	-1.400	40	30		JAEBHL
CN(C)[C@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000199067817	569873915	/nfs/dbraw/zinc/87/39/15/569873915.db2.gz	OWFJMIVZYSDULZ-DVJPNYBFSA-N	-2	3	460.439	-1.400	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	ZINC000199197726	569873957	/nfs/dbraw/zinc/87/39/57/569873957.db2.gz	OWFJMIVZYSDULZ-LVCUWANOSA-N	-2	3	460.439	-1.400	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	ZINC000200193470	1067110085	/nfs/dbraw/zinc/11/00/85/1067110085.db2.gz	OWFJMIVZYSDULZ-LUOCDKBDSA-N	-2	3	460.439	-1.400	40	30		JAEBHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	ZINC000255974500	570106513	/nfs/dbraw/zinc/10/65/13/570106513.db2.gz	GNLYBLYBNKNSMS-DIVVDKGYSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(=C(N)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	ZINC000255974500	570106512	/nfs/dbraw/zinc/10/65/12/570106512.db2.gz	GNLYBLYBNKNSMS-DIVVDKGYSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	ZINC000255974500	570106511	/nfs/dbraw/zinc/10/65/11/570106511.db2.gz	GNLYBLYBNKNSMS-DIVVDKGYSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	ZINC000255974501	570106493	/nfs/dbraw/zinc/10/64/93/570106493.db2.gz	GNLYBLYBNKNSMS-NRLWGBLKSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(=C(N)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	ZINC000255974501	570106491	/nfs/dbraw/zinc/10/64/91/570106491.db2.gz	GNLYBLYBNKNSMS-NRLWGBLKSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	ZINC000255974501	570106490	/nfs/dbraw/zinc/10/64/90/570106490.db2.gz	GNLYBLYBNKNSMS-NRLWGBLKSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	ZINC000255974502	570106554	/nfs/dbraw/zinc/10/65/54/570106554.db2.gz	GNLYBLYBNKNSMS-SCGZRSDQSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(=C(N)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	ZINC000255974502	570106553	/nfs/dbraw/zinc/10/65/53/570106553.db2.gz	GNLYBLYBNKNSMS-SCGZRSDQSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	ZINC000255974502	570106552	/nfs/dbraw/zinc/10/65/52/570106552.db2.gz	GNLYBLYBNKNSMS-SCGZRSDQSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	ZINC000255974503	570106531	/nfs/dbraw/zinc/10/65/31/570106531.db2.gz	GNLYBLYBNKNSMS-XVSWWLNXSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(=C(N)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	ZINC000255974503	570106530	/nfs/dbraw/zinc/10/65/30/570106530.db2.gz	GNLYBLYBNKNSMS-XVSWWLNXSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	ZINC000255974503	570106529	/nfs/dbraw/zinc/10/65/29/570106529.db2.gz	GNLYBLYBNKNSMS-XVSWWLNXSA-N	-2	3	459.431	-1.912	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	ZINC000257084916	570107289	/nfs/dbraw/zinc/10/72/89/570107289.db2.gz	OWFJMIVZYSDULZ-LIRZVYMOSA-N	-2	3	460.439	-1.400	40	30		JAEBHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	ZINC000257084918	570107233	/nfs/dbraw/zinc/10/72/33/570107233.db2.gz	OWFJMIVZYSDULZ-USQPOLIFSA-N	-2	3	460.439	-1.400	40	30		JAEBHL