smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O	ZINC000005138288	181208684	/nfs/dbraw/zinc/20/86/84/181208684.db2.gz	FGSNBBSHVNLDMX-YUMQZZPRSA-N	-1	0	302.331	-1.740	1	30		DAEFRM
[NH3+][C@@H](CCCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000006184856	181317946	/nfs/dbraw/zinc/31/79/46/181317946.db2.gz	XFOOPZIJVVDYHI-BQBZGAKWSA-N	-1	0	321.355	-1.816	1	30	in-vitro	DAEFRM
[NH3+][C@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(=O)[O-])C(=O)[O-]	ZINC000006292519	181326995	/nfs/dbraw/zinc/32/69/95/181326995.db2.gz	HKBNQXMLSMKLJV-RQJHMYQMSA-N	-1	0	321.355	-1.816	1	30	endogenous,in-man	DAEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2S(=O)(=O)C1	ZINC000040954399	183150594	/nfs/dbraw/zinc/15/05/94/183150594.db2.gz	DPERTPKVAQGPKX-NJQKBMNKSA-N	-1	0	318.263	-1.685	1	30		DAEFRM
CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CC(=O)NO)[C@H]2S1(=O)=O	ZINC000066156989	184393438	/nfs/dbraw/zinc/39/34/38/184393438.db2.gz	DITRNBDUFPOBIB-GZDOIFTASA-N	-1	0	306.296	-1.673	1	30		DAEFRM
NC(N)=NC(=O)c1nc(Cl)c(NCc2nnn[n-]2)nc1N	ZINC000073129935	191281529	/nfs/dbraw/zinc/28/15/29/191281529.db2.gz	UWNBWRDWTWDVKO-UHFFFAOYSA-N	-1	0	311.697	-1.749	1	30		DAEFRM
CC(=O)N[C@@H]1[C@H]([C@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000009211783	560211028	/nfs/dbraw/zinc/21/10/28/560211028.db2.gz	SQVRNKJHWKZAKO-QYKRXNJRSA-N	-1	0	309.271	-3.032	1	30	in-vitro,metabolite	DAEFRM
CC(=O)N[C@@H]1C(=O)C[C@@](O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO	ZINC000013511618	560217953	/nfs/dbraw/zinc/21/79/53/560217953.db2.gz	PJXPCJRMEMWUFY-VCMDJLOCSA-N	-1	0	307.255	-2.823	1	30	in-vitro,metabolite	DAEFRM
Nc1[n-]n2c(nc(CNN[C@@H](N)S)cc2=O)c1[N+](=O)[O-]	ZINC000028356956	182521991	/nfs/dbraw/zinc/52/19/91/182521991.db2.gz	RZIJHBZKPPZVTE-MRVPVSSYSA-N	-1	0	300.304	-1.308	1	30		DAEFRM
O=C([O-])[C@H]1C=CC2=C(N1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	ZINC000044138082	183396338	/nfs/dbraw/zinc/39/63/38/183396338.db2.gz	RIAQIBXBZCYHMD-ZCFIWIBFSA-N	-1	0	310.287	-1.766	1	30		DAEFRM
[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004166395	560197213	/nfs/dbraw/zinc/19/72/13/560197213.db2.gz	BZUMXZRZGXIMHD-BQBZGAKWSA-N	-1	0	304.303	-1.599	1	30	in-vitro	DAEFRM
[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCCC(=O)[O-])C(=O)[O-]	ZINC000006292520	181326867	/nfs/dbraw/zinc/32/68/67/181326867.db2.gz	HKBNQXMLSMKLJV-NKWVEPMBSA-N	-1	0	321.355	-1.816	1	30	endogenous,in-man	DAEFRM
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@H](CS)C(=O)[O-]	ZINC000006352196	560205671	/nfs/dbraw/zinc/20/56/71/560205671.db2.gz	QSYCTARXWYLMOF-APPZFPTMSA-N	-1	0	322.383	-1.629	1	30	in-vitro	DAEFRM
CC(=O)N[C@@H]1[C@H]([C@H](O)[C@@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000009211781	560211024	/nfs/dbraw/zinc/21/10/24/560211024.db2.gz	SQVRNKJHWKZAKO-KBEZRQHHSA-N	-1	0	309.271	-3.032	1	30	in-vitro,metabolite	DAEFRM
CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000005186275	181215149	/nfs/dbraw/zinc/21/51/49/181215149.db2.gz	SQVRNKJHWKZAKO-USOVHJGOSA-N	-1	0	309.271	-3.032	1	30	in-vitro,metabolite	DAEFRM
[NH3+][C@H](CCC(=O)N[C@H](CS)C(=O)NCCC(=O)[O-])C(=O)[O-]	ZINC000006292521	181327169	/nfs/dbraw/zinc/32/71/69/181327169.db2.gz	HKBNQXMLSMKLJV-RNFRBKRXSA-N	-1	0	321.355	-1.816	1	30	endogenous,in-man	DAEFRM
N#Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[n-]c(=S)c12	ZINC000049067788	183709936	/nfs/dbraw/zinc/70/99/36/183709936.db2.gz	MQBRCXKKACVGQU-FCKMSMMTSA-N	-1	0	309.307	-1.402	1	30		DAEFRM
[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004166416	560197229	/nfs/dbraw/zinc/19/72/29/560197229.db2.gz	BZUMXZRZGXIMHD-NKWVEPMBSA-N	-1	0	304.303	-1.599	1	30	in-vitro	DAEFRM
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O	ZINC000005138312	181208826	/nfs/dbraw/zinc/20/88/26/181208826.db2.gz	FGSNBBSHVNLDMX-JGVFFNPUSA-N	-1	0	302.331	-1.740	1	30		DAEFRM
O=C([O-])[C@@H]1C=CC2=C(N1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	ZINC000044138085	183396333	/nfs/dbraw/zinc/39/63/33/183396333.db2.gz	RIAQIBXBZCYHMD-LURJTMIESA-N	-1	0	310.287	-1.766	1	30		DAEFRM
CC(C)(CO)[C@H](O)C(=O)NCCC(=O)N[C@H](CS)C(=O)[O-]	ZINC000006352195	560205662	/nfs/dbraw/zinc/20/56/62/560205662.db2.gz	QSYCTARXWYLMOF-VXNVDRBHSA-N	-1	0	322.383	-1.629	1	30	in-vitro	DAEFRM
NC(N)=NC(=O)c1nc(Cl)c(NC[P@@](=O)([O-])O)nc1N	ZINC000073129729	191281399	/nfs/dbraw/zinc/28/13/99/191281399.db2.gz	RWVBADCFJFDCIT-UHFFFAOYSA-N	-1	0	323.637	-1.327	1	30		DAEFRM
CC(C)(CO)[C@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]	ZINC000006352192	560205645	/nfs/dbraw/zinc/20/56/45/560205645.db2.gz	QSYCTARXWYLMOF-IONNQARKSA-N	-1	0	322.383	-1.629	1	30	in-vitro	DAEFRM