smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)OC(=O)N1CCN(CCCc2ccc(N)cc2)CC1	ZINC000107534491	398703358	/nfs/dbraw/zinc/70/33/58/398703358.db2.gz	DZRDXPJVARBQIX-UHFFFAOYSA-N	0	1	319.449	2.754	10	10		DFCEMN
CN1CCN(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)CC1	ZINC000113703569	398740755	/nfs/dbraw/zinc/74/07/55/398740755.db2.gz	QUQJISRIIQCPJT-UHFFFAOYSA-N	0	1	317.433	2.689	10	10		DFCEMN
COc1ccc(-c2coc3c(O)c(O)c(OC)cc3c2=O)cc1	ZINC000014759301	560225620	/nfs/dbraw/zinc/22/56/20/560225620.db2.gz	BSXFDHHTXOAUGB-UHFFFAOYSA-N	0	1	314.293	2.888	10	10	in-vitro	DFCEMN
O=C1NC(=NCc2ccco2)SC1=Cc1cccc(O)c1	ZINC000004602320	181129233	/nfs/dbraw/zinc/12/92/33/181129233.db2.gz	GOUSBQQSBRTCGO-JYRVWZFOSA-N	0	1	300.339	2.745	10	10		DFCEMN
C[C@@H](O)CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O	ZINC000100235871	426481377	/nfs/dbraw/zinc/48/13/77/426481377.db2.gz	PPJYQSFRNGSEBH-CQSZACIVSA-N	0	1	324.380	2.759	10	10	in-vitro	DFCEMN
C[C@H](NO)c1cc(Br)cc(Br)c1O	ZINC000238428337	398378320	/nfs/dbraw/zinc/37/83/20/398378320.db2.gz	WIIWGHCBWJQMTC-BYPYZUCNSA-N	0	1	310.973	2.957	10	10		DFCEMN
COc1cccc(C[N@@H+](CCC(=O)[O-])Cc2ccccc2)c1O	ZINC000692427254	604540417	/nfs/dbraw/zinc/54/04/17/604540417.db2.gz	GYLNGTAUKPTRJG-UHFFFAOYSA-N	0	1	315.369	2.878	10	10		DFCEMN
CCCC[NH+](CCCC)C[C@@H]1OC(=O)c2cc(O)c([O-])c(O)c21	ZINC000005513687	398351768	/nfs/dbraw/zinc/35/17/68/398351768.db2.gz	UHXNHWOEFZXDCC-ZDUSSCGKSA-N	0	1	323.389	2.917	10	10		DFCEMN
COc1ccc(O)c(C[N@@H+](CCC(=O)[O-])Cc2ccccc2)c1	ZINC000692446123	605230896	/nfs/dbraw/zinc/23/08/96/605230896.db2.gz	QBZRKTJEYSHGBW-UHFFFAOYSA-N	0	1	315.369	2.878	10	10		DFCEMN
COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)N(C)CC2	ZINC000004096654	425617699	/nfs/dbraw/zinc/61/76/99/425617699.db2.gz	DAUPWJBRVZCBQB-AWEZNQCLSA-N	0	1	315.369	2.584	10	10	endogenous,in-man	DFCEMN
C[C@]1(c2cc(O)ccc2O)NC[C@H](c2ccc([N+](=O)[O-])cc2)O1	ZINC000020413726	182215838	/nfs/dbraw/zinc/21/58/38/182215838.db2.gz	MTIMBSPMXPTCDT-CVEARBPZSA-N	0	1	316.313	2.540	10	10		DFCEMN
C[C@@H](NO)c1cc(Br)cc(Br)c1O	ZINC000238409474	398377521	/nfs/dbraw/zinc/37/75/21/398377521.db2.gz	WIIWGHCBWJQMTC-SCSAIBSYSA-N	0	1	310.973	2.957	10	10		DFCEMN
C[C@@]1(c2cc(O)ccc2O)NC[C@H](c2ccc([N+](=O)[O-])cc2)O1	ZINC000020413723	182215945	/nfs/dbraw/zinc/21/59/45/182215945.db2.gz	MTIMBSPMXPTCDT-HZPDHXFCSA-N	0	1	316.313	2.540	10	10		DFCEMN
COc1ccc(CN2CCN(Cc3ccc(N)cc3)CC2)cc1	ZINC000071973180	426006117	/nfs/dbraw/zinc/00/61/17/426006117.db2.gz	JWUZFFJGHVZPMI-UHFFFAOYSA-N	0	1	311.429	2.595	10	10		DFCEMN
CCCC[NH+](CCCC)C[C@H]1OC(=O)c2cc(O)c([O-])c(O)c21	ZINC000005513677	398351458	/nfs/dbraw/zinc/35/14/58/398351458.db2.gz	UHXNHWOEFZXDCC-CYBMUJFWSA-N	0	1	323.389	2.917	10	10		DFCEMN
COc1ccc(N2CCN([C@H]3COc4ccccc4C3)CC2)cc1	ZINC000033885815	425842269	/nfs/dbraw/zinc/84/22/69/425842269.db2.gz	VMPHADROCGUHCO-GOSISDBHSA-N	0	1	324.424	2.821	10	10		DFCEMN
C[C@H](O)CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O	ZINC000100235869	426481719	/nfs/dbraw/zinc/48/17/19/426481719.db2.gz	PPJYQSFRNGSEBH-AWEZNQCLSA-N	0	1	324.380	2.759	10	10	in-vitro	DFCEMN
COc1ccc(N2CCN([C@@H]3COc4ccccc4C3)CC2)cc1	ZINC000033885816	134688768	/nfs/dbraw/zinc/68/87/68/134688768.db2.gz	VMPHADROCGUHCO-SFHVURJKSA-N	0	1	324.424	2.821	10	10		DFCEMN
COCCC[NH2+]Cc1cc(-c2cccc(OC)n2)ccc1[O-]	ZINC000012152419	425720120	/nfs/dbraw/zinc/72/01/20/425720120.db2.gz	ZNKKVFGOSLYJJH-UHFFFAOYSA-N	0	1	302.374	2.589	10	10		DFCEMN
C[C@]1(c2cc(O)ccc2O)NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1	ZINC000020413721	182215903	/nfs/dbraw/zinc/21/59/03/182215903.db2.gz	MTIMBSPMXPTCDT-HOTGVXAUSA-N	0	1	316.313	2.540	10	10		DFCEMN
Cc1cccc2nc(CCC(=O)NCCc3ccc(N)cc3)[nH]c21	ZINC000262589524	427363662	/nfs/dbraw/zinc/36/36/62/427363662.db2.gz	ZFZDXGFPWDWVRU-UHFFFAOYSA-N	0	1	322.412	2.745	10	10		DFCEMN
C[C@@]1(c2cc(O)ccc2O)NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1	ZINC000020413718	182215845	/nfs/dbraw/zinc/21/58/45/182215845.db2.gz	MTIMBSPMXPTCDT-JKSUJKDBSA-N	0	1	316.313	2.540	10	10		DFCEMN