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	522093101	/nfs/dbraw/zinc/09/31/01/522093101.db2.gz	IWVCMVBTMGNXQD-BHOONSPOSA-N	-2	1	460.439	-1.244	40	30		JAEBML
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	522033999	/nfs/dbraw/zinc/03/39/99/522033999.db2.gz	IWVCMVBTMGNXQD-CSEWRWDKSA-N	-2	1	460.439	-1.244	40	30		JAEBML
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	522033420	/nfs/dbraw/zinc/03/34/20/522033420.db2.gz	IWVCMVBTMGNXQD-DHMWIZGMSA-N	-2	1	460.439	-1.244	40	30		JAEBML
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	522034300	/nfs/dbraw/zinc/03/43/00/522034300.db2.gz	IWVCMVBTMGNXQD-PNBZAKDYSA-N	-2	1	460.439	-1.244	40	30		JAEBML
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	569773906	/nfs/dbraw/zinc/77/39/06/569773906.db2.gz	IWVCMVBTMGNXQD-YRRUKRBYSA-N	-2	1	460.439	-1.244	40	30		JAEBML
O=C([O-])CN1CCN(CC(=O)NCCS)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1	ZINC000044137688	527609325	/nfs/dbraw/zinc/60/93/25/527609325.db2.gz	QWZAFKACIMRLPV-UHFFFAOYSA-N	-2	1	463.557	-2.492	40	30		JAEBML
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	569751460	/nfs/dbraw/zinc/75/14/60/569751460.db2.gz	JLGOGFIHBRJQHY-PXOLEDIWSA-N	-2	1	460.439	-1.400	40	30	endogenous,world	JAEBML
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	569757204	/nfs/dbraw/zinc/75/72/04/569757204.db2.gz	OWFJMIVZYSDULZ-PXOLEDIWSA-N	-2	1	460.439	-1.400	40	30	in-vitro	JAEBML
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	1067553770	/nfs/dbraw/zinc/55/37/70/1067553770.db2.gz	JLGOGFIHBRJQHY-JGLBSSQGSA-N	-2	1	460.439	-1.400	40	30		JAEBML
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	569873914	/nfs/dbraw/zinc/87/39/14/569873914.db2.gz	OWFJMIVZYSDULZ-DVJPNYBFSA-N	-2	1	460.439	-1.400	40	30		JAEBML
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	569873956	/nfs/dbraw/zinc/87/39/56/569873956.db2.gz	OWFJMIVZYSDULZ-LVCUWANOSA-N	-2	1	460.439	-1.400	40	30		JAEBML
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	1067110073	/nfs/dbraw/zinc/11/00/73/1067110073.db2.gz	OWFJMIVZYSDULZ-LUOCDKBDSA-N	-2	1	460.439	-1.400	40	30		JAEBML
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	570107288	/nfs/dbraw/zinc/10/72/88/570107288.db2.gz	OWFJMIVZYSDULZ-LIRZVYMOSA-N	-2	1	460.439	-1.400	40	30		JAEBML
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	570107232	/nfs/dbraw/zinc/10/72/32/570107232.db2.gz	OWFJMIVZYSDULZ-USQPOLIFSA-N	-2	1	460.439	-1.400	40	30		JAEBML