smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C(=N[O-])C1=NNC(=N)SC1	ZINC000001042472	170180512	/nfs/dbraw/zinc/18/05/12/170180512.db2.gz	IFEWMHLEYQEPHK-VZUCSPMQSA-N	-1	0	230.249	-0.203	1	30		BBEFRM
CC(C)[C@@H](C(=O)NO)C(=O)NCCC(=O)[O-]	ZINC000011687954	167344869	/nfs/dbraw/zinc/34/48/69/167344869.db2.gz	DURGCVAHHRWVSK-SSDOTTSWSA-N	-1	0	232.236	-0.645	1	30		BBEFRM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)CS	ZINC000013600073	182006414	/nfs/dbraw/zinc/00/64/14/182006414.db2.gz	CSHODVSRCYFEOH-LURJTMIESA-N	-1	0	229.261	-0.549	1	30		BBEFRM
CC(C)[C@H](CC(=O)NO)C(=O)NCCC(=O)[O-]	ZINC000013741622	188460271	/nfs/dbraw/zinc/46/02/71/188460271.db2.gz	OCESJSSXBGEGOH-ZETCQYMHSA-N	-1	0	246.263	-0.255	1	30		BBEFRM
O=C([O-])CN1CCCNc2c(=O)c(=O)c21	ZINC000013776951	182461147	/nfs/dbraw/zinc/46/11/47/182461147.db2.gz	GOAFAEGDQALANI-UHFFFAOYSA-N	-1	0	210.189	-0.430	1	30		BBEFRM
O=C([O-])[C@H]1CCCN1C(=O)CCC(=O)NO	ZINC000026163960	181897207	/nfs/dbraw/zinc/89/72/07/181897207.db2.gz	RIUWPQJZYUEURU-ZCFIWIBFSA-N	-1	0	230.220	-0.652	1	30		BBEFRM
O=C([O-])[C@@H]1[NH2+]CCC=C1C(=O)C[P@](=O)([O-])O	ZINC000026282459	182006104	/nfs/dbraw/zinc/00/61/04/182006104.db2.gz	IFJJQKWMXMYVOU-SSDOTTSWSA-N	-1	0	249.159	-0.894	1	30		BBEFRM
N#[N+]c1ccc(O)c(S(=O)(=O)[O-])c1	ZINC000026285019	183317420	/nfs/dbraw/zinc/31/74/20/183317420.db2.gz	AESOAPDOHQLZNT-UHFFFAOYSA-N	-1	0	200.175	-0.432	1	30		BBEFRM
NCC(=O)[N-]S(=O)(=O)c1ccc(CO)cc1	ZINC000027199354	181324582	/nfs/dbraw/zinc/32/45/82/181324582.db2.gz	WAALFAWEMKEKRJ-UHFFFAOYSA-N	-1	0	244.272	-0.217	1	30		BBEFRM
CN(CC(=O)NO)C(=O)[C@@H]1CCC[C@H]1C(=O)[O-]	ZINC000027756367	172612527	/nfs/dbraw/zinc/61/25/27/172612527.db2.gz	VIPHGPCCWVUWJA-RNFRBKRXSA-N	-1	0	244.247	-0.549	1	30		BBEFRM
CCOC(=O)N=C(N)NCCC(=O)[O-]	ZINC000028231131	170183614	/nfs/dbraw/zinc/18/36/14/170183614.db2.gz	IOOSMCLEZIGBAC-UHFFFAOYSA-N	-1	0	203.198	-0.478	1	30		BBEFRM
N=NC(NN)N[C@H](C(=O)[O-])c1ccccc1	ZINC000028245797	181184909	/nfs/dbraw/zinc/18/49/09/181184909.db2.gz	GSYIYKDGGROXCM-ZETCQYMHSA-N	-1	0	223.236	-0.905	1	30		BBEFRM
C[C@@H]1CC/C(=N\N)c2ncc(C(=O)[O-])c(=O)n21	ZINC000029317033	176057258	/nfs/dbraw/zinc/05/72/58/176057258.db2.gz	YPEWAVQABSGNSF-NIDKXQMSSA-N	-1	0	236.231	-0.041	1	30		BBEFRM
C[C@H]1CC/C(=N\N)c2ncc(C(=O)[O-])c(=O)n21	ZINC000029317038	177068083	/nfs/dbraw/zinc/06/80/83/177068083.db2.gz	YPEWAVQABSGNSF-HUNBHSMMSA-N	-1	0	236.231	-0.041	1	30		BBEFRM
CC(=O)N(O)C[C@H]1C[C@H]1[P@@](=O)([O-])O	ZINC000036184615	187259129	/nfs/dbraw/zinc/25/91/29/187259129.db2.gz	LUPJKMGSDFIKFE-PHDIDXHHSA-N	-1	0	209.138	-0.210	1	30		BBEFRM
O=C(COP(=O)([O-])[O-])N(O)CCCCO	ZINC000058638509	182000359	/nfs/dbraw/zinc/00/03/59/182000359.db2.gz	XYJLIJWOOPZDNB-UHFFFAOYSA-N	-1	0	243.152	-0.914	1	30	in-vitro	BBEFRM
[NH3+][C@@H](CS)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486601	574415783	/nfs/dbraw/zinc/41/57/83/574415783.db2.gz	SFTLDZWSGQPMID-VKHMYHEASA-N	-1	0	236.249	-0.881	1	30	endogenous,in-vitro	BBEFRM
[NH3+][C@H](CS)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486603	574415799	/nfs/dbraw/zinc/41/57/99/574415799.db2.gz	SFTLDZWSGQPMID-GSVOUGTGSA-N	-1	0	236.249	-0.881	1	30	endogenous,in-vitro	BBEFRM
CC(=O)N(O)CC[C@@H](O)[P@@](=O)([O-])O	ZINC000095596627	188320628	/nfs/dbraw/zinc/32/06/28/188320628.db2.gz	AVNNUNHSRLYFAG-YFKPBYRVSA-N	-1	0	213.126	-0.890	1	30		BBEFRM
[NH3+][C@H](CC(=O)[O-])C(=O)NC(CS)C(=O)[O-]	ZINC000100386160	574417491	/nfs/dbraw/zinc/41/74/91/574417491.db2.gz	IZCCMSHYSLSOEY-GSVOUGTGSA-N	-1	0	236.249	-0.881	1	30	endogenous,in-vitro	BBEFRM
[NH3+][C@@H](CC(=O)[O-])C(=O)NC(CS)C(=O)[O-]	ZINC000100386167	574417455	/nfs/dbraw/zinc/41/74/55/574417455.db2.gz	IZCCMSHYSLSOEY-VKHMYHEASA-N	-1	0	236.249	-0.881	1	30	endogenous,in-vitro	BBEFRM
O=C([O-])CCN1CCCNc2c(=O)c(=O)c21	ZINC000100801319	182444879	/nfs/dbraw/zinc/44/48/79/182444879.db2.gz	YUVCWBWEVSOLSE-UHFFFAOYSA-N	-1	0	224.216	-0.040	1	30		BBEFRM
CN1C=C(C(=O)[O-])C(=O)[C@@H]2N=CC=C[C@@H]21	ZINC000101510051	188323187	/nfs/dbraw/zinc/32/31/87/188323187.db2.gz	DQHAWWCAHCODEV-JGVFFNPUSA-N	-1	0	206.201	-0.153	1	30		BBEFRM
O=C([O-])CCCNC=C1C(=O)CNC1=O	ZINC000101521521	182434388	/nfs/dbraw/zinc/43/43/88/182434388.db2.gz	XPGRWMITFOMIRI-ONNFQVAWSA-N	-1	0	212.205	-0.136	1	30		BBEFRM
COC(=O)[N-]C(=N[N+](=O)[O-])NC[C@@H]1CCOC1	ZINC000103290509	173650244	/nfs/dbraw/zinc/65/02/44/173650244.db2.gz	AOBHSMOXPYCPTJ-LURJTMIESA-N	-1	0	246.223	-0.484	1	30		BBEFRM
N[C@@]1(NOS(=O)(=O)[O-])C=CC=CC1	ZINC000086861052	385053957	/nfs/dbraw/zinc/05/39/57/385053957.db2.gz	ZEDWFNGYLXOVTF-ZCFIWIBFSA-N	-1	0	206.223	-0.519	2	30		BBEFRM
N[C@]1(NOS(=O)(=O)[O-])C=CC=CC1	ZINC000086861054	385053590	/nfs/dbraw/zinc/05/35/90/385053590.db2.gz	ZEDWFNGYLXOVTF-LURJTMIESA-N	-1	0	206.223	-0.519	2	30		BBEFRM
CC(=O)CN(CC(C)=O)OC(=O)C(=O)[O-]	ZINC000116078231	368413127	/nfs/dbraw/zinc/41/31/27/368413127.db2.gz	PDTOFXYEOMHUCX-UHFFFAOYSA-N	-1	0	217.177	-0.991	2	30		BBEFRM
O=S(=O)([O-])ON1C=CC=CC=C1CO	ZINC000205417776	348513333	/nfs/dbraw/zinc/51/33/33/348513333.db2.gz	AUFWTGBUWHMOAX-UHFFFAOYSA-N	-1	0	219.218	-0.018	2	30		BBEFRM