smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2c(c3ccc(NC(=O)CC(=O)[O-])cc3c1=O)C(=O)c1ccccc1-2	ZINC000095593605	205791932	/nfs/dbraw/zinc/79/19/32/205791932.db2.gz	SFHZCNBVXUSLKN-UHFFFAOYSA-N	-1	0	362.341	2.163	1	10		FECFRM
O=[N+]([O-])c1cnc(Sc2nc3cc(S(=O)(=O)[O-])ccc3[nH]2)s1	ZINC000040914847	205085207	/nfs/dbraw/zinc/08/52/07/205085207.db2.gz	OLIJKRYDEZKKSQ-UHFFFAOYSA-N	-1	0	358.382	2.326	1	10		FECFRM
COc1cc(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)[O-])ccc1O	ZINC000035859104	291050846	/nfs/dbraw/zinc/05/08/46/291050846.db2.gz	OEJOTRCRBCKZAL-BBOMDTFKSA-N	-1	0	374.345	2.064	1	10	biogenic,in-vitro	FECFRM
O=C(c1ccccc1)n1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21	ZINC000040880268	205084301	/nfs/dbraw/zinc/08/43/01/205084301.db2.gz	OZFWSCCMUQLBRR-UHFFFAOYSA-N	-1	0	359.341	2.079	1	10		FECFRM
CCN(CC)/N=N\c1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)[O-])cc1	ZINC000101461269	209226377	/nfs/dbraw/zinc/22/63/77/209226377.db2.gz	HVTGWLSYXUIULO-JFVSRZABSA-N	-1	0	372.472	2.175	1	10		FECFRM
COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@@H](c1ccccc1O)N(C)C2=O	ZINC000004563669	210541458	/nfs/dbraw/zinc/54/14/58/210541458.db2.gz	YDVYBAVBDBXFPJ-DLBZAZTESA-N	-1	0	357.362	2.405	1	10		FECFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1	ZINC000253918499	210216070	/nfs/dbraw/zinc/21/60/70/210216070.db2.gz	TZERFUCXCBLOGZ-HNNXBMFYSA-N	-1	0	357.395	2.209	3	10		FECFRM
O=C([O-])CCC(=O)OCc1cc2c(s1)C(=O)c1sccc1C2=O	ZINC000028893912	220588391	/nfs/dbraw/zinc/58/83/91/220588391.db2.gz	DZRGFOIVLRFCQO-UHFFFAOYSA-N	-1	0	350.373	2.493	1	10		FECFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1	ZINC000253918503	222997653	/nfs/dbraw/zinc/99/76/53/222997653.db2.gz	TZERFUCXCBLOGZ-OAHLLOKOSA-N	-1	0	357.395	2.209	3	10		FECFRM
CCOC(=O)c1sc(=NNS(=O)(=O)c2ccc(C)cc2)[n-]c1C	ZINC000064447112	221146805	/nfs/dbraw/zinc/14/68/05/221146805.db2.gz	IABXHQOWIYOIHR-UHFFFAOYSA-N	-1	0	355.441	2.242	1	10		FECFRM
CCOc1cc(N(CC)CC)ccc1C=C1C(=O)N(c2nnn[n-]2)N=C1C	ZINC000029135578	204896033	/nfs/dbraw/zinc/89/60/33/204896033.db2.gz	POUPBRUMWZTQIQ-GDNBJRDFSA-N	-1	0	369.429	2.251	1	10		FECFRM
COc1cc2c(cc1OC)[C@@H](C(=O)[O-])[C@H](c1ccccc1O)N(C)C2=O	ZINC000004563667	204146679	/nfs/dbraw/zinc/14/66/79/204146679.db2.gz	YDVYBAVBDBXFPJ-SJORKVTESA-N	-1	0	357.362	2.405	1	10		FECFRM
NS(=O)(=O)c1ccc(/N=N/c2ccc(NCS(=O)(=O)[O-])cc2)cc1	ZINC000040631745	205074112	/nfs/dbraw/zinc/07/41/12/205074112.db2.gz	YIQQXJXUKNXFKX-WUKNDPDISA-N	-1	0	370.412	2.007	1	10		FECFRM
COc1cc2c(cc1OC)[C@@H](C(=O)[O-])[C@@H](c1ccccc1O)N(C)C2=O	ZINC000004563666	207027984	/nfs/dbraw/zinc/02/79/84/207027984.db2.gz	YDVYBAVBDBXFPJ-IAGOWNOFSA-N	-1	0	357.362	2.405	1	10		FECFRM
CC(=O)N1N=C(c2ccc(O)cc2O)C[C@H]1c1ccc([O-])c([N+](=O)[O-])c1	ZINC000095592466	209083163	/nfs/dbraw/zinc/08/31/63/209083163.db2.gz	NCANOSPPXLDNGB-AWEZNQCLSA-N	-1	0	357.322	2.409	1	10		FECFRM
CC(C)Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O	ZINC000045369396	208332156	/nfs/dbraw/zinc/33/21/56/208332156.db2.gz	BHXWVVHGAWNPFZ-UHFFFAOYSA-N	-1	0	360.391	2.111	1	10		FECFRM
COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@H](c1ccccc1O)N(C)C2=O	ZINC000004563670	207028373	/nfs/dbraw/zinc/02/83/73/207028373.db2.gz	YDVYBAVBDBXFPJ-IRXDYDNUSA-N	-1	0	357.362	2.405	1	10		FECFRM
CC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(C)=O)cc([O-])cc1C2=O	ZINC000040873420	208273106	/nfs/dbraw/zinc/27/31/06/208273106.db2.gz	GDKMMJDFCMKFFO-UHFFFAOYSA-N	-1	0	354.314	2.327	1	10		FECFRM
Nc1ccc(N2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c43)C2=O)cc1	ZINC000103254241	132237163	/nfs/dbraw/zinc/23/71/63/132237163.db2.gz	CJQRCSYDQPMXLK-UHFFFAOYSA-N	-1	0	368.370	2.469	1	10		FECFRM
O=c1oc2cc(O)c(O)cc2c2c1[n-]c1c2c2cc(O)c(O)cc2oc1=O	ZINC000014613984	210181215	/nfs/dbraw/zinc/18/12/15/210181215.db2.gz	TZFRSABFINCNDG-UHFFFAOYSA-N	-1	0	367.269	2.356	1	10		FECFRM
COc1cc2c(c([O-])c1Cl)C(=O)c1c(O)cc(C[C@H](C)O)cc1C2=O	ZINC000014819816	210182124	/nfs/dbraw/zinc/18/21/24/210182124.db2.gz	FKVUTJLGAVQJOM-ZETCQYMHSA-N	-1	0	362.765	2.459	1	10		FECFRM
O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc3c(c2)OCO3)n1	ZINC000013470144	220068001	/nfs/dbraw/zinc/06/80/01/220068001.db2.gz	BDRHEHSJXWNJDT-UHFFFAOYSA-N	-1	0	353.286	2.304	1	10		FECFRM
O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc([N+](=O)[O-])cc2)n1	ZINC000013490151	220069360	/nfs/dbraw/zinc/06/93/60/220069360.db2.gz	HXTDUDJJZNBWCV-UHFFFAOYSA-N	-1	0	354.274	2.483	1	10		FECFRM