smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCCC(=O)[O-])C(=NO)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000096908106	185390660	/nfs/dbraw/zinc/39/06/60/185390660.db2.gz	ALTUPGNKNODXAP-ZETCQYMHSA-N	-1	0	304.303	-0.323	1	30		DBEFRM
COC(=O)C(=O)NCC(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000026637241	182448494	/nfs/dbraw/zinc/44/84/94/182448494.db2.gz	MZRWBRKCSBZDGT-UHFFFAOYSA-N	-1	0	300.292	-0.379	1	30		DBEFRM
C=C[C@@H](Cn1cnc2c1nc(N)[nH]c2=O)OC[P@@](=O)([O-])O	ZINC000005853074	181289621	/nfs/dbraw/zinc/28/96/21/181289621.db2.gz	ROSOTDMRFMYKGI-LURJTMIESA-N	-1	0	315.226	-0.592	1	30		DBEFRM
C=CCNS(=O)(=O)[N-]C(=O)C1=C(N2CCCC2)COC1=O	ZINC000061949587	184198524	/nfs/dbraw/zinc/19/85/24/184198524.db2.gz	SCDJLFXYSMZYSP-UHFFFAOYSA-N	-1	0	315.351	-0.970	3	30		DBEFRM
CC1(C)OC(=O)C(=CN[C@@H](CCC(N)=O)C(=O)[O-])C(=O)O1	ZINC000004177171	181081518	/nfs/dbraw/zinc/08/15/18/181081518.db2.gz	OYPHFLCEOXODKE-ZKHZFVRRSA-N	-1	0	300.267	-0.145	1	30		DBEFRM
Cc1ccc(S(=O)(=O)N=C(N)c2[nH]c(=O)[n-]c2C#N)cc1	ZINC000064504085	184298433	/nfs/dbraw/zinc/29/84/33/184298433.db2.gz	OJCALEBLMUQOSW-UHFFFAOYSA-N	-1	0	305.319	-0.023	1	30		DBEFRM
COc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)NO)cc1	ZINC000095563047	185379966	/nfs/dbraw/zinc/37/99/66/185379966.db2.gz	SVDBKWSQQMOYMC-VIFPVBQESA-N	-1	0	318.307	-0.678	1	30		DBEFRM
NC(N)=NC(=O)c1nc(Cl)c(NCCC(=O)[O-])nc1N	ZINC000073170125	191287870	/nfs/dbraw/zinc/28/78/70/191287870.db2.gz	DIBNYHUXZPZTGK-UHFFFAOYSA-N	-1	0	301.694	-0.988	1	30		DBEFRM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000026401754	182440622	/nfs/dbraw/zinc/44/06/22/182440622.db2.gz	FAPMRBATVWJMAC-AAEUAGOBSA-N	-1	0	322.317	-0.402	1	30		DBEFRM
C=CCn1cnc2c1N=CN1C2=N[C@](C)(C(=O)[O-])[C@@H](O)[C@@]1(C)O	ZINC000038304931	182997648	/nfs/dbraw/zinc/99/76/48/182997648.db2.gz	JPGIAOBCYZRGFF-KWCYVHTRSA-N	-1	0	319.321	-0.283	1	30		DBEFRM
C[C@H](C[n+]1ccn(C)c1C=N[O-])[N-]S(=O)(=O)C(F)(F)F	ZINC000028769352	182538782	/nfs/dbraw/zinc/53/87/82/182538782.db2.gz	BGCPTWHZKKQRKD-SSDOTTSWSA-O	-1	0	315.297	-0.052	1	30		DBEFRM
CC1(C)OC(=O)C(=CN[C@H](CCC(N)=O)C(=O)[O-])C(=O)O1	ZINC000004177172	181081577	/nfs/dbraw/zinc/08/15/77/181081577.db2.gz	OYPHFLCEOXODKE-LTCVEOEISA-N	-1	0	300.267	-0.145	1	30		DBEFRM
CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000040165246	571759127	/nfs/dbraw/zinc/75/91/27/571759127.db2.gz	ASFORWUCPCKFPY-BYNIDDHOSA-N	-1	0	320.338	-0.218	1	30	endogenous,in-man	DBEFRM
CC(C)(C)OC(=O)N1CC[C@H]2[C@H]1C(=O)N2OS(=O)(=O)[O-]	ZINC000036187710	182808766	/nfs/dbraw/zinc/80/87/66/182808766.db2.gz	FRMKQGWCIKABQF-BQBZGAKWSA-N	-1	0	308.312	-0.059	1	30		DBEFRM
Cn1cc[n+](CC[N-]S(=O)(=O)C(F)(F)F)c1C=N[O-]	ZINC000028769918	182538509	/nfs/dbraw/zinc/53/85/09/182538509.db2.gz	BWKAXFNDWUTCRB-UHFFFAOYSA-O	-1	0	301.270	-0.440	1	30		DBEFRM