smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)OC[C@H](O)COP(=O)([O-])[O-]	ZINC000004096252	560193954	/nfs/dbraw/zinc/19/39/54/560193954.db2.gz	CKTQNSWWNVYDSI-CIUDSAMLSA-N	-3	0	461.386	-3.277	10	30	in-vitro	JAEERL
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)OC[C@@H](O)COP(=O)([O-])[O-]	ZINC000004096253	560193974	/nfs/dbraw/zinc/19/39/74/560193974.db2.gz	CKTQNSWWNVYDSI-VGMNWLOBSA-N	-3	0	461.386	-3.277	10	30	in-vitro	JAEERL
O=C[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H]1O	ZINC000013545351	555489802	/nfs/dbraw/zinc/48/98/02/555489802.db2.gz	GKRYPTFRMAISOC-KNVKOCHKSA-N	-3	0	498.393	-4.763	10	30	in-vitro	JAEERL
NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N/OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000013831159	562999395	/nfs/dbraw/zinc/99/93/95/562999395.db2.gz	UIMOJFJSJSIGLV-PDWQJGMQSA-N	-2	0	466.410	-2.876	10	30		JAEERL
C[C@@H](NS(=O)(=O)[O-])[C@@H](NC(=O)/C(=N\OC(C)(C)C(N)=O)c1csc(N)n1)C(=O)[O-]	ZINC000022049722	525572384	/nfs/dbraw/zinc/57/23/84/525572384.db2.gz	SOFNQUFSURUYTQ-HPZKRSFOSA-N	-2	0	452.471	-1.940	10	30	in-vitro	JAEERL
C[C@H](NS(=O)(=O)[O-])[C@@H](NC(=O)/C(=N\OC(C)(C)C(N)=O)c1csc(N)n1)C(=O)[O-]	ZINC000022049727	525503753	/nfs/dbraw/zinc/50/37/53/525503753.db2.gz	SOFNQUFSURUYTQ-BQBZWZLMSA-N	-2	0	452.471	-1.940	10	30	in-vitro	JAEERL
C[C@@H](NS(=O)(=O)[O-])[C@H](NC(=O)/C(=N\OC(C)(C)C(N)=O)c1csc(N)n1)C(=O)[O-]	ZINC000022049732	525572144	/nfs/dbraw/zinc/57/21/44/525572144.db2.gz	SOFNQUFSURUYTQ-MGVLGQCZSA-N	-2	0	452.471	-1.940	10	30	in-vitro	JAEERL
C[C@H](NS(=O)(=O)[O-])[C@H](NC(=O)/C(=N\OC(C)(C)C(N)=O)c1csc(N)n1)C(=O)[O-]	ZINC000022049737	525504399	/nfs/dbraw/zinc/50/43/99/525504399.db2.gz	SOFNQUFSURUYTQ-VQSOLXJISA-N	-2	0	452.471	-1.940	10	30	in-vitro	JAEERL
O=C(CCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000077285019	569705354	/nfs/dbraw/zinc/70/53/54/569705354.db2.gz	ALXYGYXJUAIRNA-OLQVQODUSA-N	-2	0	472.362	-3.286	10	30	in-vitro	JAEERL
O=C(CCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000100132413	569753422	/nfs/dbraw/zinc/75/34/22/569753422.db2.gz	ALXYGYXJUAIRNA-WDSKDSINSA-N	-2	0	472.362	-3.286	10	30	in-vitro	JAEERL
O=C(CCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000100132424	569753430	/nfs/dbraw/zinc/75/34/30/569753430.db2.gz	ALXYGYXJUAIRNA-PHDIDXHHSA-N	-2	0	472.362	-3.286	10	30	in-vitro	JAEERL