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@@H]([NH2+]Cc1c([O-])cc([O-])c2c(=O)c(-c3ccc(F)cc3)coc12)C(=O)[O-]	ZINC000020111270	206327793	/nfs/dbraw/zinc/32/77/93/206327793.db2.gz	VTESKULQICWVBB-SECBINFHSA-N	-2	3	373.336	2.573	50	10	biogenic	FFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Cl)c1[O-]	ZINC000001201336	132380932	/nfs/dbraw/zinc/38/09/32/132380932.db2.gz	WZYIOHZSGJYBRO-KPKJPENVSA-N	-2	3	372.764	2.721	50	10		FFCAHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)cc1	ZINC000003124923	204079958	/nfs/dbraw/zinc/07/99/58/204079958.db2.gz	APXAQZWWOAYMAR-UHFFFAOYSA-N	-2	3	373.184	2.864	50	10		FFCAHL
CCOC(=O)c1c(C)n[n-]c1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000103668028	222341399	/nfs/dbraw/zinc/34/13/99/222341399.db2.gz	XRKZDEOLFAYVRH-HFGXJBEUSA-N	-2	3	354.370	2.770	50	10		FFCAHL
CCOC(=O)c1c(C)[n-]nc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000103668028	222341401	/nfs/dbraw/zinc/34/14/01/222341401.db2.gz	XRKZDEOLFAYVRH-HFGXJBEUSA-N	-2	3	354.370	2.770	50	10		FFCAHL
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1[O-]	ZINC000019202845	507157518	/nfs/dbraw/zinc/15/75/18/507157518.db2.gz	DUBQXDRETSIORI-LCYFTJDESA-N	-2	3	359.179	2.616	50	10		FFCAHL
COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1[N+](=O)[O-]	ZINC000004990818	206239640	/nfs/dbraw/zinc/23/96/40/206239640.db2.gz	FYXDGJBGGPRQKO-UHFFFAOYSA-N	-2	3	358.759	2.763	50	10		FFCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc(Cl)c1[O-]	ZINC000015658713	507054530	/nfs/dbraw/zinc/05/45/30/507054530.db2.gz	UPIRBAVLOCIMFU-SDQBBNPISA-N	-2	3	362.744	2.655	50	10		FFCAHL
O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc([O-])c(Cl)c1	ZINC000001219400	132381185	/nfs/dbraw/zinc/38/11/85/132381185.db2.gz	CTEDAORQYWZERK-XYOKQWHBSA-N	-2	3	358.806	2.877	50	10		FFCAHL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(O)c(C(=O)[O-])c1	ZINC000101125177	570817322	/nfs/dbraw/zinc/81/73/22/570817322.db2.gz	NNROEYFGOFDXOH-OQLLNIDSSA-N	-2	3	355.325	2.948	50	10		FFCAHL
Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc([O-])c4ccccc34)ccc21	ZINC000003656794	506349773	/nfs/dbraw/zinc/34/97/73/506349773.db2.gz	SAXNHUFPXUUFDU-UHFFFAOYSA-N	-2	3	370.386	2.791	50	10		FFCAHL
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)c1	ZINC000004973907	207068163	/nfs/dbraw/zinc/06/81/63/207068163.db2.gz	DEGBGGINHXTVNO-UHFFFAOYSA-N	-2	3	373.184	2.864	50	10		FFCAHL
COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)cc1	ZINC000002497136	506281419	/nfs/dbraw/zinc/28/14/19/506281419.db2.gz	VQLGGQWIEZSHOF-UHFFFAOYSA-N	-2	3	358.213	2.964	50	10		FFCAHL
Cc1ccc(N2[N-]C(=O)/C(=C\c3cc(Br)ccc3[O-])C2=O)cc1	ZINC000003148632	506311613	/nfs/dbraw/zinc/31/16/13/506311613.db2.gz	JWGHDYRIQKCNAB-NTEUORMPSA-N	-2	3	373.206	2.925	50	10		FFCAHL
CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)S1	ZINC000005789474	207116118	/nfs/dbraw/zinc/11/61/18/207116118.db2.gz	RCDPXECGGHRFJU-RIYZIHGNSA-N	-2	3	356.359	2.751	50	10		FFCAHL
Cn1c(-c2ccc(O)c(O)c2[O-])cs/c1=N\c1cccc(C(=O)[O-])c1	ZINC000101727466	222281607	/nfs/dbraw/zinc/28/16/07/222281607.db2.gz	POTCAVCSMZMBGA-ZCXUNETKSA-N	-2	3	358.375	2.801	50	10		FFCAHL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)cc1	ZINC000005234923	506430931	/nfs/dbraw/zinc/43/09/31/506430931.db2.gz	PUAUTYRONFMTIS-UHFFFAOYSA-N	-3	3	372.196	2.654	50	10		FFCAHL
Cc1ccc(N2[N-]C(=O)/C(=C/c3cc(Br)ccc3[O-])C2=O)cc1	ZINC000033600734	506358746	/nfs/dbraw/zinc/35/87/46/506358746.db2.gz	JWGHDYRIQKCNAB-ZROIWOOFSA-N	-2	3	373.206	2.925	50	10		FFCAHL
COc1ccccc1-c1coc2c(ccc([O-])c2CN(C)CC(=O)[O-])c1=O	ZINC000094993345	508172252	/nfs/dbraw/zinc/17/22/52/508172252.db2.gz	CTBNLNHFUCIVAL-UHFFFAOYSA-N	-2	3	369.373	2.691	50	10		FFCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3cccc(C)c3)C2=O)cc(Cl)c1[O-]	ZINC000004872943	506402721	/nfs/dbraw/zinc/40/27/21/506402721.db2.gz	FEVQTMNFSGVPPP-QPEQYQDCSA-N	-2	3	358.781	2.824	50	10		FFCAHL
COC(=O)c1sc(SCC(=O)[O-])c([N-]C(=O)c2ccccc2)c1[O-]	ZINC000041155025	506493675	/nfs/dbraw/zinc/49/36/75/506493675.db2.gz	UDZLBTBPXOUGJB-UHFFFAOYSA-N	-3	3	367.404	2.669	50	10		FFCAHL
CCOC(=O)c1c(C)n[n-]c1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000008426450	207233313	/nfs/dbraw/zinc/23/33/13/207233313.db2.gz	XRKZDEOLFAYVRH-WDWGUKLMSA-N	-2	3	354.370	2.770	50	10		FFCAHL
CCOC(=O)c1c(C)[n-]nc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000008426450	207233316	/nfs/dbraw/zinc/23/33/16/207233316.db2.gz	XRKZDEOLFAYVRH-WDWGUKLMSA-N	-2	3	354.370	2.770	50	10		FFCAHL
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1	ZINC000005789467	207115746	/nfs/dbraw/zinc/11/57/46/207115746.db2.gz	JGMVYZPHPPNLGF-ZSOIEALJSA-N	-2	3	356.359	2.751	50	10		FFCAHL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(O)c(C(=O)[O-])c1	ZINC000075283018	208883665	/nfs/dbraw/zinc/88/36/65/208883665.db2.gz	NNROEYFGOFDXOH-DHDCSXOGSA-N	-2	3	355.325	2.948	50	10		FFCAHL
CCOC(=O)c1c(C)n[n-]c1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000252637292	509856447	/nfs/dbraw/zinc/85/64/47/509856447.db2.gz	XRKZDEOLFAYVRH-AWEZNQCLSA-N	-2	3	354.370	2.770	50	10		FFCAHL
CCOC(=O)c1c(C)[n-]nc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000252637292	509856461	/nfs/dbraw/zinc/85/64/61/509856461.db2.gz	XRKZDEOLFAYVRH-AWEZNQCLSA-N	-2	3	354.370	2.770	50	10		FFCAHL
COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1ccc(C)c(Cl)c1	ZINC000095997435	209094525	/nfs/dbraw/zinc/09/45/25/209094525.db2.gz	JVICGGBTNWPLRN-UHFFFAOYSA-N	-2	3	355.799	2.941	50	10		FFCAHL
CC(=O)Nc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2F)ccc1[O-]	ZINC000032831493	506301822	/nfs/dbraw/zinc/30/18/22/506301822.db2.gz	JIUAJTMUKIGKLK-UHFFFAOYSA-N	-2	3	358.778	2.944	50	10		FFCAHL
CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1	ZINC000005789472	506456471	/nfs/dbraw/zinc/45/64/71/506456471.db2.gz	JGMVYZPHPPNLGF-RIYZIHGNSA-N	-2	3	356.359	2.751	50	10		FFCAHL
CCOC(=O)c1c(C)n[n-]c1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000252637293	509856829	/nfs/dbraw/zinc/85/68/29/509856829.db2.gz	XRKZDEOLFAYVRH-CQSZACIVSA-N	-2	3	354.370	2.770	50	10		FFCAHL
CCOC(=O)c1c(C)[n-]nc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000252637293	509856837	/nfs/dbraw/zinc/85/68/37/509856837.db2.gz	XRKZDEOLFAYVRH-CQSZACIVSA-N	-2	3	354.370	2.770	50	10		FFCAHL
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000001202527	219388623	/nfs/dbraw/zinc/38/86/23/219388623.db2.gz	GLBSNSXUBOLWKW-XYOKQWHBSA-N	-2	3	359.179	2.616	50	10		FFCAHL
O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc([O-])c4ccccc34)cc2[nH]1	ZINC000002685425	506288340	/nfs/dbraw/zinc/28/83/40/506288340.db2.gz	DJTCWAGIGNBBIP-UHFFFAOYSA-N	-2	3	355.375	2.516	50	10		FFCAHL
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1[O-]	ZINC000009138061	506683663	/nfs/dbraw/zinc/68/36/63/506683663.db2.gz	DUBQXDRETSIORI-UKTHLTGXSA-N	-2	3	359.179	2.616	50	10		FFCAHL