smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)[N-]C1=S	ZINC000409243919	530039738	/nfs/dbraw/zinc/03/97/38/530039738.db2.gz	YYPFKVWNZBFDDD-GXDHUFHOSA-N	-1	1	389.433	0.181	40	10		GCCBMM
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1c([O-])cc(=O)[nH]c1=S	ZINC000104305309	570301209	/nfs/dbraw/zinc/30/12/09/570301209.db2.gz	UPIXJIBLNSDXMQ-PKNBQFBNSA-N	-1	1	386.389	0.470	40	10		GCCBMM
COC(=O)c1c(OS(=O)(=O)[O-])cccc1C(=O)c1cc(CO)cc(O)c1O	ZINC000514288145	560035476	/nfs/dbraw/zinc/03/54/76/560035476.db2.gz	RGVUQBHTRXQBEQ-UHFFFAOYSA-N	-1	1	398.345	0.789	40	10	biogenic,in-vitro	GCCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)OC(C)C	ZINC000408602403	533717188	/nfs/dbraw/zinc/71/71/88/533717188.db2.gz	NHYNDNRMNRVDOJ-UHFFFAOYSA-N	-1	1	378.406	0.940	40	10		GCCBMM
O=C1[N-]C(=S)NC(=O)C1=CNN1C(=O)c2ccc3c4c(ccc(c42)C1=O)CC3	ZINC000003045263	570531155	/nfs/dbraw/zinc/53/11/55/570531155.db2.gz	GMXBEMFGUYMBRQ-UHFFFAOYSA-N	-1	1	392.396	0.454	40	10		GCCBMM
NC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br	ZINC000409219886	534338488	/nfs/dbraw/zinc/33/84/88/534338488.db2.gz	WGGMDBYKODMSPD-UHFFFAOYSA-N	-1	1	384.211	0.228	40	10		GCCBMM
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1c([O-])cc(=O)[nH]c1=S	ZINC000016958476	570935616	/nfs/dbraw/zinc/93/56/16/570935616.db2.gz	UPIXJIBLNSDXMQ-LUAWRHEFSA-N	-1	1	386.389	0.470	40	10		GCCBMM
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)[O-]	ZINC000113832578	533717269	/nfs/dbraw/zinc/71/72/69/533717269.db2.gz	NIINQIBJUVMKGI-UHFFFAOYSA-N	-1	1	399.153	0.671	40	10		GCCBMM
CN(C)c1ccc(/C=c2/[n-]c(=O)/c(=C/c3ccc(N(C)C)cc3)[nH]c2=O)cc1	ZINC000001602317	570585120	/nfs/dbraw/zinc/58/51/20/570585120.db2.gz	YBDCSKNFSXQMSN-LRVMPXQBSA-N	-1	1	376.460	0.853	40	10		GCCBMM
NC(=O)COc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000409222968	534337054	/nfs/dbraw/zinc/33/70/54/534337054.db2.gz	FSRBKPNXUUSABL-UHFFFAOYSA-N	-1	1	384.211	0.228	40	10		GCCBMM
Cn1cnnc1Sc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1[N+](=O)[O-]	ZINC000059488519	570658665	/nfs/dbraw/zinc/65/86/65/570658665.db2.gz	AFZWUKLCQNGKNZ-UHFFFAOYSA-N	-1	1	390.406	0.789	40	10		GCCBMM
Cn1cnnc1Sc1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000059488634	570658707	/nfs/dbraw/zinc/65/87/07/570658707.db2.gz	LQAZGHRJOJYOQY-UHFFFAOYSA-N	-1	1	390.406	0.789	40	10		GCCBMM
CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)[N-]C(=O)N(C)C2=O)CC1	ZINC000408528277	529777350	/nfs/dbraw/zinc/77/73/50/529777350.db2.gz	FQWVRHOPYHCEJI-MDZDMXLPSA-N	-1	1	399.411	0.024	40	10		GCCBMM
COc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)cc1OCC(N)=O	ZINC000002748130	530558732	/nfs/dbraw/zinc/55/87/32/530558732.db2.gz	BSXAPKHLZQYKBY-UHFFFAOYSA-N	-1	1	398.169	0.071	40	10		GCCBMM
COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(Br)cc1OCC(N)=O	ZINC000002748130	530558737	/nfs/dbraw/zinc/55/87/37/530558737.db2.gz	BSXAPKHLZQYKBY-UHFFFAOYSA-N	-1	1	398.169	0.071	40	10		GCCBMM
COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(Br)cc1OCC(N)=O	ZINC000002748130	530558738	/nfs/dbraw/zinc/55/87/38/530558738.db2.gz	BSXAPKHLZQYKBY-UHFFFAOYSA-N	-1	1	398.169	0.071	40	10		GCCBMM
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCC(=O)OC	ZINC000408915515	528197641	/nfs/dbraw/zinc/19/76/41/528197641.db2.gz	WUQNACYXHRMKIX-YRNVUSSQSA-N	-1	1	378.406	0.894	40	10		GCCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1	ZINC000059250394	530509867	/nfs/dbraw/zinc/50/98/67/530509867.db2.gz	NWAJWBAVAFPTDG-UHFFFAOYSA-N	-1	1	386.227	0.793	40	10		GCCBMM
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)[N-]C1=S	ZINC000408915548	530039635	/nfs/dbraw/zinc/03/96/35/530039635.db2.gz	XOMCBFJFZBMGEW-DHZHZOJOSA-N	-1	1	376.394	0.688	40	10		GCCBMM