smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCC(=O)[O-])c(Br)c2)S1	ZINC000409090793	526696267	/nfs/dbraw/zinc/69/62/67/526696267.db2.gz	OPIRTDKBOMZESK-VZUCSPMQSA-N	-2	3	399.222	2.019	40	10		GECBHL
CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc([N+](=O)[O-])cc2[O-])C1=O	ZINC000408530821	529586313	/nfs/dbraw/zinc/58/63/13/529586313.db2.gz	MTFFNXKREXVBGK-JLHYYAGUSA-N	-2	3	396.359	2.442	40	10		GECBHL
O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1)c1ccc([O-])c(O)c1	ZINC000016493769	570926575	/nfs/dbraw/zinc/92/65/75/570926575.db2.gz	ZODHHONVOUZENQ-UHFFFAOYSA-N	-2	3	394.412	2.495	40	10		GECBHL
O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1)c1ccc([O-])c(O)c1	ZINC000016493769	570926578	/nfs/dbraw/zinc/92/65/78/570926578.db2.gz	ZODHHONVOUZENQ-UHFFFAOYSA-N	-2	3	394.412	2.495	40	10		GECBHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc([N+](=O)[O-])cc3[O-])C2=O)c(C)c1	ZINC000018046427	570950164	/nfs/dbraw/zinc/95/01/64/570950164.db2.gz	INAQDBZXANLILQ-UKTHLTGXSA-N	-2	3	396.359	2.496	40	10		GECBHL
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Cl)ccc1[O-]	ZINC000408951942	231134654	/nfs/dbraw/zinc/13/46/54/231134654.db2.gz	MYQRTOOTGXYXLK-WUXMJOGZSA-N	-2	3	386.747	2.441	40	10		GECBHL
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000409372910	534783926	/nfs/dbraw/zinc/78/39/26/534783926.db2.gz	NYOWSLXATXYKNO-IZZDOVSWSA-N	-2	3	391.177	2.410	40	10		GECBHL
Nc1[nH]c(=O)[n-]c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000104090670	570297540	/nfs/dbraw/zinc/29/75/40/570297540.db2.gz	KANOSDATHMBFNI-MRCUWXFGSA-N	-2	3	387.381	2.081	40	10		GECBHL
CN1N=C(c2ccccc2[O-])C(=Cc2c(=O)n(C)[n-]c2-c2ccccc2O)C1=O	ZINC000006494270	570481789	/nfs/dbraw/zinc/48/17/89/570481789.db2.gz	LZMOSQVQXPUMNT-RVDMUPIBSA-N	-2	3	390.399	2.464	40	10		GECBHL
CN1N=C(c2ccccc2[O-])C(=Cc2c(=O)n(C)[n-]c2-c2ccccc2O)C1=O	ZINC000016952600	210198941	/nfs/dbraw/zinc/19/89/41/210198941.db2.gz	LZMOSQVQXPUMNT-PTNGSMBKSA-N	-2	3	390.399	2.464	40	10		GECBHL
CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000409077620	528196152	/nfs/dbraw/zinc/19/61/52/528196152.db2.gz	FPZFLBLKCMFQAD-WUXMJOGZSA-N	-2	3	398.824	2.309	40	10		GECBHL
Nc1[nH]c(=O)[n-]c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000104090650	570297464	/nfs/dbraw/zinc/29/74/64/570297464.db2.gz	QZSFRVURQJOQBW-HNENSFHCSA-N	-2	3	393.410	2.143	40	10		GECBHL
O=C([O-])CN1C(=O)/C(=C\c2cc(Br)c([O-])cc2O)SC1=S	ZINC000408731954	231107569	/nfs/dbraw/zinc/10/75/69/231107569.db2.gz	NQAPPWUFJAABFO-XNWCZRBMSA-N	-2	3	390.236	2.146	40	10		GECBHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc([N+](=O)[O-])cc3[O-])C2=O)c(C)c1	ZINC000100958886	136189359	/nfs/dbraw/zinc/18/93/59/136189359.db2.gz	INAQDBZXANLILQ-LCYFTJDESA-N	-2	3	396.359	2.496	40	10		GECBHL
CN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2[O-])C(=O)[N-]C1=S	ZINC000408913767	530039831	/nfs/dbraw/zinc/03/98/31/530039831.db2.gz	NQDICYMSQKJYMW-XVNBXDOJSA-N	-2	3	375.631	2.065	40	10		GECBHL
COc1cc(/C=C2/C(=O)N(CCC(=O)[O-])N=C2C)cc(Br)c1[O-]	ZINC000005657131	212068938	/nfs/dbraw/zinc/06/89/38/212068938.db2.gz	JVAMMWBLQLNIGD-BJMVGYQFSA-N	-2	3	383.198	2.240	40	10		GECBHL
CN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)[N-]C1=S	ZINC000408912371	530039672	/nfs/dbraw/zinc/03/96/72/530039672.db2.gz	QNRISUWCKARNFI-CLTKARDFSA-N	-2	3	375.631	2.065	40	10		GECBHL
O=C1[N-]C(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000409393998	231200720	/nfs/dbraw/zinc/20/07/20/231200720.db2.gz	UDDZEMYCQOGZEI-YRNVUSSQSA-N	-2	3	388.177	2.216	40	10		GECBHL