smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000005853747	207118439	/nfs/dbraw/zinc/11/84/39/207118439.db2.gz	BGZJEMYSINIAHS-ATZCPNFKSA-N	-1	0	361.420	-0.871	1	30	in-vivo	FBEFRM
NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3OS(=O)(=O)[O-])cc1	ZINC000013781319	211059597	/nfs/dbraw/zinc/05/95/97/211059597.db2.gz	XVXWQVXOZZSNED-ZJUUUORDSA-N	-1	0	370.343	-0.663	1	30		FBEFRM
NC(=[NH2+])NCCC[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000014851898	560227153	/nfs/dbraw/zinc/22/71/53/560227153.db2.gz	AFUDERYHOUWFDT-NEPJUHHUSA-N	-1	0	365.390	-0.512	1	30	in-vitro	FBEFRM
C=CCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1	ZINC000028218853	210164487	/nfs/dbraw/zinc/16/44/87/210164487.db2.gz	NVOXCPGNRALXLK-BNOWGMLFSA-N	-1	0	373.365	-0.010	1	30		FBEFRM
CC#CCOc1ccc(S(=O)(=O)N2CCOC[C@H]2C(=O)NO)cc1	ZINC000028525997	210166333	/nfs/dbraw/zinc/16/63/33/210166333.db2.gz	SEOIKBYFTLCBTF-AWEZNQCLSA-N	-1	0	354.384	-0.016	1	30		FBEFRM
NC(=O)c1ccc(NC(=O)N2CC[C@H]3[C@@H]2C(=O)N3OS(=O)(=O)[O-])cc1	ZINC000036187701	208149678	/nfs/dbraw/zinc/14/96/78/208149678.db2.gz	XVXWQVXOZZSNED-VHSXEESVSA-N	-1	0	370.343	-0.663	1	30		FBEFRM
NC(=O)c1ccc(NC(=O)N2CC[C@H]3[C@H]2C(=O)N3OS(=O)(=O)[O-])cc1	ZINC000036187703	211655300	/nfs/dbraw/zinc/65/53/00/211655300.db2.gz	XVXWQVXOZZSNED-UWVGGRQHSA-N	-1	0	370.343	-0.663	1	30		FBEFRM
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CS	ZINC000049013651	221016961	/nfs/dbraw/zinc/01/69/61/221016961.db2.gz	DMKYXHYNGADIPU-QWRGUYRKSA-N	-1	0	353.400	-0.912	1	30		FBEFRM
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)CS	ZINC000049015687	221016772	/nfs/dbraw/zinc/01/67/72/221016772.db2.gz	PBHCLFOMHXVLSU-RYUDHWBXSA-N	-1	0	367.427	-0.521	1	30		FBEFRM
NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)CS	ZINC000049114233	205170391	/nfs/dbraw/zinc/17/03/91/205170391.db2.gz	QPFQCOSVNNFMFW-QWRGUYRKSA-N	-1	0	353.400	-0.912	1	30		FBEFRM
O=C(/C=C/c1ccc(O)c(O)c1)COC1[C@H](O)CC(O)(C(=O)[O-])C[C@H]1O	ZINC000059586070	291024509	/nfs/dbraw/zinc/02/45/09/291024509.db2.gz	SZRWKERIYVFMNY-LGCGXITMSA-N	-1	0	368.338	-0.603	1	30	biogenic,in-vitro	FBEFRM
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000070454926	291021336	/nfs/dbraw/zinc/02/13/36/291021336.db2.gz	DBCALXGMWSCZIP-BPDLVRBNSA-N	-1	0	362.378	-0.002	1	30	biogenic,in-vitro	FBEFRM
C=C[C@@H](CCCCC)O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000095909707	291021879	/nfs/dbraw/zinc/02/18/79/291021879.db2.gz	RWMUHOYQLHWQKA-GMDXDWKASA-N	-1	0	370.420	-0.235	1	30	biogenic,in-vitro	FBEFRM
Nc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])n1	ZINC000096168627	222068376	/nfs/dbraw/zinc/06/83/76/222068376.db2.gz	MZUXZKDOYICLDH-SFYZADRCSA-N	-1	0	357.348	-0.395	1	30		FBEFRM
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100783018	571838769	/nfs/dbraw/zinc/83/87/69/571838769.db2.gz	DBCALXGMWSCZIP-JJGCIBRQSA-N	-1	0	362.378	-0.002	1	30	endogenous,in-man	FBEFRM
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100783022	571838838	/nfs/dbraw/zinc/83/88/38/571838838.db2.gz	DBCALXGMWSCZIP-MGLQRFHLSA-N	-1	0	362.378	-0.002	1	30	endogenous,in-man	FBEFRM
N#Cc1c[n-]n2c1nc(SCc1[nH]c(=O)[nH]c(=O)c1Cl)nc2=O	ZINC000103288856	209252508	/nfs/dbraw/zinc/25/25/08/209252508.db2.gz	LBRHVYBRYGAINI-UHFFFAOYSA-N	-1	0	351.735	-0.388	1	30		FBEFRM